IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Schedule of meetings

Euroforum Infantes, San Lorenzo de El Escorial, Spain 19 August

15:00­17:00: Section and Main Editors' meeting (Sala07)

19:00­20:00: Opening plenary session (Auditorio02) Welcome and practical arrangements (Peter Strickland) Introductions (all attendees) Scientific editing ­ publishing a good journal and the work involved (Gernot Kostorz) 21:00: Dinner

20 August 07:30­08:45: Breakfast 09:00­18:00: Parallel sessions First morning session (09:00­11:00)

B/C/E session (Auditorio02) – Joint journal meeting D/F session (Sala07) – Joint journal meeting A/JAC/JSR submission to publication session (Sala10) – Description and discussion of the journal process (talks on the submission and review system and how it works, and on the day­to­day work of an editor; Chester to talk about problems with accepted papers and also about technical editing and production) Refreshment break (11:00­11:30) Second morning session (11:30­13:00)

C/E session (Auditorio02) – Joint journal meeting D/F session (Sala07, continued) – Joint journal meeting A/JAC/JSR submission to publication session (Sala10, continued) B session (Sala11) – Journal meeting Lunch (13:00­14:45); group photo (14:45) First afternoon session (15:00­16:30)

E session (Auditorio02) – Journal meeting B/D/F submission to publication session (Sala07) – Description and discussion of the journal process (talks on the submission and review system and how it works, and on the day­to­day work of an editor; Chester to talk about problems with accepted papers and also about technical editing and production) A session (Sala10) – Journal meeting C session (Sala11) – Journal meeting JAC session (Sala12) – Journal meeting JSR session (Sala13) – Journal meeting Refreshment break (16:30­17:00) Second afternoon session (17:00­18:00)

E session (Auditorio02, continued) – Journal meeting B/D/F submission to publication session (Sala07, continued) A session (Sala10, continued) – Journal meeting C session (Sala11, continued) – Journal meeting

1 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

JAC session (Sala12, continued) – Journal meeting JSR session (Sala13, continued) – Journal meeting

18:00­19:00: Section and Main Editors' meeting to review progress (Sala07) 20:00: Evening session (Auditorio02)

Importance of the journals to the IUCr (Sven Lidin and Sine Larsen) Presentations 21:00: Dinner

21 August 07:30­08:45: Breakfast and checkout 09:00­10:30: Parallel sessions

C/E submission to publication session (Auditorio02) – Description and discussion of the journal process (talks on the submission and review system and how it works, and on the day­to­day work of an editor; Chester to talk about problems with accepted papers and also about technical editing and production) D session (Sala07, 09:00­09:45) – Journal meeting F session (Sala07, 09:45­10:30) – Journal meeting Demonstration of publication tools and new developments (Sala10) Demonstration of International Tables Online (Sala11) Other journals – Journal meetings continued (if required) Refreshment break (10:30­11:00)

11:00­13:00: Plenary session (Auditorio02) Summary in real terms of what has come up, general ideas, developments, questions and answers, and agenda items 13:00­15:00 Lunch 15:30 Coach to Madrid

2 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Participants

Euroforum Infantes Hotel, San Lorenzo de El Escorial, Spain

FORENAME SURNAME AFFILIATION JOURNAL Dmitry Albov Moscow State University, Russia E Andrew Allen NIST, Gaithersburg, MD, USA JAC Nicola Ashcroft IUCr, Chester A Ricardo Baggio CNEA (Argentine Atomic Energy Commission) C,E Ted Baker University of Auckland, New Zealand D Terese Bergfors Uppsala University, Sweden F Lonny Berman Brookhaven National Laboratory, USA JSR David Billing University of the Witwatersrand, South Africa B,E Simon Billinge Columbia University, USA A Kumar Biradha IIT, Kharagpur, India E Alexander Blake University of Nottingham, UK C Elena Boldareva Institute of Solid Sate Chemistry, Russia B Nadezhda Bolotina Institute of Crystallography, Russia B Andrew Bond University of Southern Denmark C Andras Borbely EMSE, France JAC Pierre Bordet CNRS, Grenoble, France B Jill Bradshaw IUCr, Chester B Ivan Brito Universidad de Antofagasta, Chile E Carolyn Brock University of Kentucky, USA B David Brown McMaster University, Canada E Gervais Chapuis EPFL Lausanne, Switzerland B Vladimir Chernyshev Moscow State University, Russia E Sean Conway IUCr, Chester C,E Philip Coppens State University of New York at Buffalo, USA A,JSR Aldo Craievich University of Sao Paulo, Brazil JSR Jean­Claude Daran Laboratoire de Chimie de Coordination, Toulouse, France C,E Parthasarathi Dastidar IACS, Kolkata, India E Vladimir Dmitrienko Institute of Crystallography, Moscow A Maria Teresa Duarte Instituto Suprior Técnico ­ Lisbon, Portugal C Howard Einspahr Lawrenceville, USA D,F Mark Elsegood Loughborough University, UK C Laszlo Fabian University of East Anglia, UK E Jan Fabry Institute of Physics, Prague, Czech Republic E Larry Falvello University of Zaragoza, Spain C Phillip Fanwick Purdue University, USA C Karla Fejfarova Institute of Physics, Prague, Czech Republic E George Ferguson University of St, Andrews, UK C Trevor Forsyth Institut Laue Langevin, France/Keele, UK JAC

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John Gallagher Dublin City University, Ireland C,E Juan Manuel Garcia­Ruiz CSIC­Granada, Spain F Elspeth Garman University of Oxford, UK D,JAC Maria Gdaniec A. Mickiewicz University, Poznan, Poland E Tayur N. Guru Row Indian Institute of Science, Bangalore, India B,E Mitchell Guss University of Sydney, Australia D,F Ilia Guzei University of Wisconsin­Madison, USA C Kenneth Haller Suranaree University of Technology E David Hoare IUCr, Chester All Gillian Holmes IUCr, Chester E Chris Howard University of Newcastle, Australia B Gene Ice Oak Ridge National Laboratory, USA JSR Owen Johnson Cambridge, UK E Louise Jones IUCr, Chester D,F James Kaduk Illinois Institute of Technology, USA B Katherine Kantardjieff California State Polytechnic University, Pomona, USA JAC Biserka Kojic­Prodic Rudjer Boskovic Institute, Croatia E Gernot Kostorz ETH Zurich, Switzerland JAC Maciej Kubicki Adam Mickiewicz University, Poznan, Poland C Åke Kvick MAXLAB, Lund University, Sweden JSR Vratislav Langer Chalmers Universirty, Sweden C Sine Larsen University of Copenhagen, Denmark IUCr Sven Lidin Lund University, Sweden IUCr Sergey Lindeman Marquette University, USA E Anthony Linden University of Zurich, Switzerland C Matias Lopez­Rodriguez Universidad de La Laguna, Tenerife E Janet Newman CSIRO, Australia D,F Gary Nichol The University of Arizona, USA E Keiichiro Ogawa University of Tokyo, Japan B Masood Parvez University of Calgary, Canada E Georgina Rosair Heriot­Watt University, Edinburgh, UK E Victor B. Rybakov Moscow State University, Russia E Urszula Rychlewska Poznan University, Poland B Bernard Santarsiero University of Illinois, USA C Satoshi Sasaki Tokyo Institute of Technology, Japan JAC Henk Schenk University of Amsterdam, The Netherlands A Dieter Schwarzenbach EPFL, Lausanne, Switzerland A Jim Simpson University of Otago, New Zealand E Mark Spackman University of Western Australia B Ton Spek Utrecht University, The Netherlands C Robyn Stanfield The Scripps Research Institute, La Jolla, USA F Walter Steurer ETH Zurich, Switzerland A Helen Stoeckli­Evans University of Neuchâtel, Switzerland C,E

4 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Peter Strickland IUCr, Chester All Se Won Suh Seoul National University, Korea F Amber L. Thompson Chemical Crystallography, Oxford, UK C Edward Tiekink University of Malaya E Arie van der Lee Institut Européen des Membranes, France E Tony Weight IUCr, Chester JSR Matthias Weil TU Vienna, Austria E Manfred Weiss Helmholtz­Zentrum Berlin, Germany D,F Richard Welberry Australian National University B,JAC Stephen Wilkins CSIRO, Australia A Dmitry Yufit Durham University, UK C Matthias Zeller Youngstown State University, USA E

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Section and Main Editors' Meeting Euroforum Infantes, San Lorenzo de El Escorial, Spain 19 August, 15:00­17:00, Sala07 CHAIR: Gernot Kostorz Attendees: Andrew Allen, Ted Baker, Carol Brock, Howard Einspahr, Ake Kvick, Gene Ice, Tony Linden, Dieter Schwarzenbach, Jim Simpson, Walter Steurer, Helen Stoeckli­Evans, Edward Tiekink, Matthias Weil, Manfred Weiss IUCr staff attending: Nicola Ashcroft, Jill Bradshaw, Sean Conway, Gillian Holmes, Louise Jones, Peter Strickland, Tony Weight

1. MEETING ARRANGEMENTS General arrangements for the individual journal meetings, e.g. minute taking and reporting to the Editor­in­chief, will be outlined. Ideally, meetings should be run as scheduled; additional time has been made available on 21 August for individual journal meetings should these prove necessary.

2. AIMS OF THE MEETINGS The aims of the individual journal meetings and plenary sessions will be discussed.

3. NEW CO­EDITOR APPOINTMENTS/EDITORIAL BOARDS Have the Editor­in­chief, Section and Main Editors encountered any problems in making new Co­editor appointments?

4. ONLINE STATISTICS The Chester Office provides online statistics and graphs to show overall numbers of papers submitted, accepted, rejected, published and in various production stages. These are available from the link "Journal statistics" in the online status pages. Is there any particular additional information that might be useful to include? Currently, the Chester Office provides performance information for Co­editors. Is this information adequate?

5. REVIEW STANDARDS This is an opportunity for a general discussion of ideas on how we can ensure that consistent standards are applied to the review process. The risk of variation is at present mitigated against mainly by Section Editors seeing proofs. Notes for Co­editors and Notes for Authors also aim to ensure a uniformity of the procedures and, partly, science.

6. ANNUAL AND TRIENNIAL REPORTS The format of these reports needs to be considered. It may be best to provide an overview report in early January that includes all the statistics. Reports for individual journals could then be shorter and concentrate on the issues facing individual journals rather than on the detailed statistics.

7. GENERAL ROUND OF DISCUSSIONS ON THE AGENDA AND OUR ACTIVITIES AS A WHOLE

8. OPEN COMMISSION MEETING

9. ANY OTHER BUSINESS

6 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Plenary agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 19 August, 19:00­20:00, Auditorio02; 21 August 11:00­13:00, Auditorio02

CHAIR: Gernot Kostorz Attendees: all Editors and Co­editors IUCr staff attending: Nicola Ashcroft, Jill Bradshaw, Sean Conway, Gillian Holmes, Louise Jones, Peter Strickland, Tony Weight

1. INTRODUCTION AND WELCOME 1.1. Welcome and practical arrangements (Peter Strickland) 1.2. Introductions (all attendees) 1.3. Scientific editing ­ publishing a good journal and the work involved (Gernot Kostorz) 2. CHESTER REPORT 3. MATTERS ARISING FROM INDIVIDUAL JOURNAL MEETINGS 4. TERMS OF OFFICE 5. TALK ON FRAUD 6. NEW JOURNALS 6.1. Proceedings journal 6.2. Open­access journals 7. GENERAL POLICY MATTERS 7.1. Article transfer 7.2. Review boards 7.3. Publication ethics 7.4. Citations in supplementary materials 7.5. Microfilm archive 8. FUTURE DEVELOPMENTS 9. COMMUNICATIONS BETWEEN CO­EDITORS 10. JOURNALS PROMOTION 10.1. Promotion at meetings 10.2. Promotion outside the crystallographic community 10.3. Highlighted articles 10.4. Advertising and sponsorship 10.5. Budget 10.6. Plans 11. ISSUES RAISED BY EDITORS AND CO­EDITORS 12. MATTERS FOR THE EXECUTIVE COMMITTEE AND THE OPEN COMMISSION MEETINGS 13. ANY OTHER BUSINESS 14. DATE AND PLACE OF NEXT MEETING

7 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Plenary agenda notes Euroforum Infantes, San Lorenzo de El Escorial, Spain 19 August, 19:00­20:00, Auditorio02; 21 August 11:00­13:00, Auditorio02

CHAIR: Gernot Kostorz Attendees: all Editors and Co­editors IUCr staff attending: Nicola Ashcroft, Jill Bradshaw, Sean Conway, Gillian Holmes, Louise Jones, Peter Strickland, Tony Weight

1. INTRODUCTION AND WELCOME 1.1. WELCOME AND PRACTICAL ARRANGEMENTS (Peter Strickland) General arrangements for the meeting, e.g. timing of coffee and meal breaks, will be outlined.

1.2. INTRODUCTIONS (all attendees) Attendees will be asked to say a few words to introduce themselves to others at the meeting.

1.3. SCIENTIFIC EDITING ­ PUBLISHING A GOOD JOURNAL AND THE WORK INVOLVED (Gernot Kostorz) Gernot Kostorz will give an introduction to the meeting that covers the work involved in scientific editing.

2. CHESTER REPORT Peter Strickland will answer questions on the information provided in APPENDIX 1 and also on any other aspects of the IUCr publishing operations. The total number of articles published in 2010 was 5431, which compares with 5440 in 2009 and 4795 in 2008. The total number of pages published in 2010 was 13156 (12467 in 2009). The number of manuscripts submitted to the journals in 2010 was 7033 (compared with 7129 in 2009 and 5765 in 2008). The total number of accepted papers was 5420 in 2010 (compared with 5548 in 2009 and 4392 in 2008).

3. MATTERS ARISING FROM INDIVIDUAL JOURNAL MEETINGS This item is intended for reporting issues of general interest that have arisen from the discussions in the individual journal meetings.

4. TERMS OF OFFICE The Handbook for Co­editors states the following in relation to terms of office: "Co­editors take office upon approval of their appointment by the Executive Committee of the International Union of Crystallography (IUCr) and will be informed of their appointment by the Executive Secretary of the IUCr. The term of each appointment lasts until the first of the following events occur: (a) the next General Assembly of the IUCr, (b) the Editorship changes, or (c) the term specified in the letter of appointment is completed. Co­editors may be reappointed following any of these events. The Commission follows the rule that the total term of such office shall generally not extend for more than nine years continuously." The IUCr statutes exempt the Commission on Journals explicitly from the nine­year rule applied to other IUCr Commissions, and it would be possible for the Commission on Journals to adjust the above policy on length of service. The Editor­in­chief will detail how the policy is applied, and ask for comments of the meeting on the policy.

5. TALK ON FRAUD Jim Simpson will provide a summary of the problems with fraud in Section E and the various strategies that have been used to identify problem structures. Co­editors' views on fraud and on additional measures that might be taken to detect fraud will be welcome.

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6. NEW JOURNALS 6.1. PROCEEDINGS JOURNAL An outline proposal for a proceedings journal, Advances in Crystallography, is given in APPENDIX 2. It is envisaged that the journal would generally cover large proceedings that might have been published in IUCr Journals such as those of the SAS and XAFS meetings. 6.2. OPEN­ACCESS JOURNALS A number of larger publishers are starting open­access peer­reviewed journals that cover a wide subject area. For example, the Public Library of Science has launched PLoS ONE, which covers all disciplines within science and medicine; the Nature Publishing Group launched Scientific Reports in June 2011, which covers biology, chemistry, the earth sciences and physics; and the American Physical Society will launch Physical Review X in autumn 2011, which will cover all fields of physics. A proposal for such a new journal covering crystallography as a whole is given in APPENDIX 3. The journal could be launched to coincide with the International Year of Crystallography.

7. GENERAL POLICY MATTERS The submission system has been running for over five years. Comments on the system (e.g. on the wording of template messages, system functionality etc.) will be welcome at the meeting. 7.1. ARTICLE TRANSFER This item is included to allow a discussion of article transfer and when it is appropriate. If an article is poor quality, transfer would not normally be appropriate, and a decision to reject the article would usually make more sense. Where the article is of high­quality and the reasons for transfer clear, the steps involved are as follows: (1) Carry out the review as usual unless it is immediately clear that the paper should be in another journal (in this case an early decision as to whether to continue with the paper or to ask the authors to resubmit to another journal should be made). (2) After the review has been completed and a transfer looks appropriate, consult with a Section or Main Editor of the new journal about whether they agree to a transfer. (3) Consult with the author giving reasons why a transfer would be appropriate. (4) If the author agrees to the transfer, use the submission and review system to transfer and accept the paper for the new journal. 7.2. REVIEW BOARDS A review board (i.e. a set of reviewers who agree to handle a defined number of papers per year for a journal) has been in place for Section F for over a year. The views of the meeting on using this idea for other journals are welcomed. 7.3. PUBLICATION ETHICS Publication ethics have been discussed at the last three Commission meetings in Switzerland, Italy and Japan. The current policy of the journals is to refer in the Notes for Authors to ethical guidelines published by the American Chemical Society [ Acc. Chem. Res. (2002), 35, 74­76 ] and by Wiley­Blackwell [Graf et al. in Int. J. Clin. Pract. (2007), 61(Suppl. 152), 126] and ask authors to comply with these guidelines. Ted Baker is currently acting as ethics adviser to the Commission; in addition, the journals are members of COPE (Committee on Publication Ethics). This item on publication ethics is included in the agenda in case Co­editors wish to comment on current policies. 7.4. CITATIONS IN SUPPLEMENTARY MATERIALS An Editorial on the problem of undercounting of citations that are published only in supplementary material was published in Section D, Section F and JAC, e.g. Weiss et al. in Acta Cryst. F (2010), 66 , 1550­1551 . 7.5. MICROFILM ARCHIVE The IUCr Editorial Office has an archive of supplementary materials deposited between 1977 and 1997. The archive is currently held on microfilm and we digitise when there is a request for an item. Co­editors' views on the possibility of converting the archive to PDF images are welcome.

9 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

8. FUTURE DEVELOPMENTS This item gives a chance for a general discussion of the future of publishers and scientific associations, and the future of our journals, data banks, repositories etc. Some recent and future developments in Chester are outlined in APPENDIX 1.

9. COMMUNICATIONS BETWEEN CO­EDITORS The IUCr has recently set up a number of online discussion forms at http://forums.iucr.org. Would such forums be useful for communications within the Commission as a whole and within individual journals or groups of journals? If yes, we would expect to set up a forum or groups of forums in which the communications would be private for Commission members. A public forum could also be added but with a different profile. If we are to set up such forums we would need volunteers to help to manage the forums.

10. JOURNALS PROMOTION Journals promotion will be discussed in the individual journals meetings. This agenda item is chiefly to allow further questions on the promotion plans, as well as to allow editors to suggest ideas of general interest for journals promotion. 10.1. PROMOTION AT MEETINGS From 2009, the Journals Working Group has been enlisting the help of IUCr Commission members via a regular e­mail circular to distribute promotional material at meetings they attend. This initiative has proved very successful with many more meetings covered than would normally have been possible (see APPENDIX 4), and gratitude is hereby expressed to the many willing volunteers. Promotional materials are being produced in larger quantities to satisfy this increased demand and consist of leaflets, redesigned to take into account comments received from editors at the Osaka JComm, supplemented variously by posters, postcards, bookmarks, sticky notes, special­issue flyers, publication­tools flyers and greetings cards. This material is normally sent out from the Chester Office but leaflets and posters are also available via the link "Promotional materials" in the online status home pages for editors. The current leaflets will be circulated at the individual journal meetings and suggestions for further improvements to the leaflets or for other promotional material will be sought. Staffed exhibition stands at major crystallographic meetings (see APPENDIX 4) have displayed the above­mentioned promotional material alongside larger journal graphics such as banner stands or panels and branded giveaways such as pens, year planners and yoyos. The journals have also been exhibited at meetings in related subject areas by Wiley (see APPENDIX 4). Details of meetings planned for the remainder of 2011 and for 2012 are given in APPENDIX 4. Recommendations for additional meetings for this period are welcome. 10.2. PROMOTION OUTSIDE THE CRYSTALLOGRAPHIC COMMUNITY In addition to requesting IUCr journal exposure at key analytical chemistry, physics, material science and biochemistry events, the Journals Working Group has supported a marketing collaboration with Wiley, which has resulted in increased usage across the IUCr journals on Wiley InterScience/Wiley Online Library and in an increase in sign up to email alerts. The main activity has been targeted email campaigns to Wiley’s extensive lists of contacts in the fields of organic chemistry, industrial chemistry and chemical engineering, cell and molecular biology and materials science. These email campaigns have offered readers free access to specific key papers and special issues. Other activities with Wiley have included adverts on the home pages of related Wiley journals, inclusion in Wiley catalogues and leaflets, and cross­ marketing with International Tables. Comments on this new initiative are welcome. 10.3. HIGHLIGHTED ARTICLES Highlighted articles have a regular slot in the IUCr Newsletter and on Crystallography Journals Online, see http://journals.iucr.org/services/newsletter/newsletterarticles.html Highlighted articles are made freely available for a limited period to coincide with the publication of the Newsletter , and will feature more prominently in the new IUCr Journals web site, alongside highly cited/most viewed articles. Details of highlighted articles are sent to ChemistryViews.org, WileyVCH’s news site for chemical societies, and details of the JSR highlighted articles are submitted to lightsources.org for publication in their Science Highlights/JSR Editor's Choice section.

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10.4. ADVERTISING AND SPONSORSHIP Advertising/sponsorship revenue (including income from the Facility Information pages in JSR) was USD 67534 in 2008 (boosted by advertising income from Crystallography Across the Sciences 2), USD 47450 in 2009 and USD 65382 in 2010 (boosted by advertising income from the JAC education and training issue and additional Facility Information pages in JSR). Areas that have been sponsored include the following: • Online journal pages • Home pages for special issues • checkCIF service Some journals (e.g. Nature Methods) publish clearly marked "Advertising Features". Should this be considered for IUCr Journals? 10.5. BUDGET Recently, the annual promotion budget has been set at about USD 50000. The budget has been spent roughly as follows: • Exhibition costs (stand fees, equipment hire, 42% travel for IUCr representatives) • Promotional material 31% • Shipping/postage 27% 10.6. PLANS E­mail marketing will be increased, benefiting from the experience with Wiley. Because of the high cost of advertising in journals such as the Nature family and Synchrotron Radiation News, increased exchange advertising with IUCr­ connected publishers, such as Wiley and Taylor & Francis, is planned. New journal features or sections, such as the JSR beamline paper category, will be promoted in the IUCr Newsletter and in the journals themselves, both print and online. Special issues will continue to be promoted with banner ads on the IUCr web site but guest editors will be asked for their promotional ideas. A social media strategy will be developed over the next triennium.

11. ISSUES RAISED BY EDITORS AND CO­EDITORS General issues raised by Editors and Co­editors in response to circulation of these agenda notes will be discussed here.

12. MATTERS FOR THE EXECUTIVE COMMITTEE AND THE OPEN COMMISSION MEETINGS Gernot Kostorz and Peter Strickland will meet with the IUCr Executive Committee on 23 August 2011, and this will provide an opportunity to present matters resulting from the JComm meeting. An Abstract covering the presentations for the Open Commission Meeting (to be held at lunchtime on 23 August) are in the Appendices. All Co­editors who will be at the Madrid Congress are encouraged to attend this meeting. Co­editors are also invited to suggest questions that could be discussed at this meeting.

13. ANY OTHER BUSINESS

14. DATE AND PLACE OF NEXT MEETING The next formal meeting of the Commission on Journals will be held in conjunction with the 2014 IUCr Congress, which is to be held in Montreal, Canada. It is expected that the Commission will meet informally during 2012 and 2013 to coincide with at least one of the meetings of the IUCr regional associates.

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APPENDIX 1 General information on the journals Triennial report After a large increase in the previous triennium, the number of pages published in the journals fell back to a more normal level, mainly as a result of a shorter article format for Acta Crystallographica Section E. The number of pages published in 2008­2010 was 42074 compared with 48261 for 2005­2007 and 31521 for 2002­2004. Publication times remained low in the triennium. The citation impact of IUCr Journals continued to be high, with the journals occupying two or three of the top six ranking positions in crystallography. One of the highlights of the triennium was an impact factor of 49.9 for Section A.. The primary cause of this record value was a single feature article by George Sheldrick, A short history of SHELX, which was published in the January 2008 issue of Section A. Another highlight of the triennium was the publication of the 100000th article on Crystallography Journals Online. This online service has continued to be popular, with a total of nearly 9 million downloads of journal articles in the triennium. The highest number of downloads was for Section E. A major overhaul of the Crystallography Journals Online platform is planned for the next triennium. The move of Section E to full open­access publication from 2008 has been a success with 11835 articles published in the triennium and this, combined with the continuing popularity of the hybrid open­access option for the other journals, has made the IUCr into an important open­access publisher. Ethics in science publication has been topic of general concern. The triennium witnessed a number of high­profile retractions in the literature, and the end of 2009 saw the discovery during routine testing of checking software of scientific fraud involving papers published in Section E. This problem emphasized the importance of the role of Co­ editors and reviewers in making sure that we carefully and thoroughly review all articles that are submitted for publication. Measures have been taken to improve the checking software as a result of experience with the falsified structures, but in the end the quality of our publications relies heavily on the judgements our Co­editors make based on experience and competent advice. Obtaining competent reviews within a reasonable time is getting more and more difficult. To assist with this problem, a review panel has been introduced for Section F, and similar panels may be set up for other journals in the future. Other aspects of the submission and review system have been improved during the triennium and referees are now able to provide their reports online. During the triennium more than 160 Section Editors and Co­editors worked on IUCr journals. The work of all these dedicated colleagues and of the competent and equally dedicated staff at Chester is essential to the well­being of the Journals and is highly appreciated. Finally, let me especially thank the following retiring Section and Main Editors for their major commitment to serving the IUCr Journals, namely D. Schwarzenbach (Section Editor of Acta Cryst. Section A), C. P. Brock (Section Editor of Acta Cryst. Section B), J. Simpson (Section Editor of Acta Cryst. Section E), and A. Kvick and T. Ohta (Main Editors of Journal of Synchrotron Radiation). New Section Editors and Co­editors (over 70 across the eight journals) have been sought and nominated during the triennium. Extensive efforts were made to find suitable candidates for each particular position. G. Kostorz, Editor­in­Chief and Chair of Commission

Open Commission Abstract Open Meeting of the Commission on Journals P. R. Strickland,a Gernot Kostorz;b D. Schwarzenbach,b C. P. Brock,b A. Linden,b E. N. Baker,b Z. Dauter,b W. T. A. Harrison,b J. Simpson,b M. Weil,b H. M. Einspahr,b M. S. Weiss,b A. R. Kaysser-Pyzalla,b G. E. Ice,b Å. Kvick,b T. Ohta,b a IUCr Editorial Office. b IUCr Commission on Journals. E-mail: [email protected] This Open Commission meeting will cover the progress of IUCr journals (Acta Crystallographica Sections A­F, Journal of Applied Crystallography and Journal of Synchrotron Radiation) over the last triennium. The number of pages published in this period was 42074 compared with 48261 for 2005­2007 and 31521 for 2002­2004. The online submission and review system has been further developed during the triennium, and submission is now exclusively online, keeping publication times low across the journals. Highlights in the triennium include the publication of the 100000th article on Crystallography Journals Online and an impact factor of 49.9 for Acta Cryst. A. The move of Acta

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Cryst. E to full open­access publication has been a success with 11835 articles published in the triennium and this, combined with the continuing popularity of the hybrid open­access option for the other journals, has made the IUCr into an important open­access publisher. The triennium has also seen a number of high­profile retractions in the literature, and the end of 2009 saw the discovery, during routine testing of the checking software, of scientific fraud involving papers published in Acta Cryst. E. This problem emphasized the importance of the role of Co­editors and reviewers in making sure that all articles that are submitted for publication are carefully and thoroughly reviewed. Measures have been taken to improve the checking software as a result of experience with the falsified structures, but ultimately the quality of our publications relies heavily on the judgements our Co­editors make based on experience and competent advice. During the triennium, more than 160 Section Editors and Co­editors worked on IUCr journals. The work of all these dedicated colleagues and of the competent and equally dedicated staff at Chester is essential to the well­being of the journals and highly appreciated. Future plans for the journals will be presented, and there will be ample time for discussion of points raised at the session.

JOURNAL PRINTING AND DISTRIBUTION The Editorial Office works with a printer in Singapore to produce the journals. All typesetting is carried out by the Editorial Office using SGML created from word­processing files or from CIFs. All figures are processed electronically by the office. Printing of the journals is by direct­to­plate methods ­ a single PDF of the text of a whole issue is supplied to the printers, together with PDFs of inside and outside covers. Standard litho printing is used for producing journal issues. Digital presses and digital printing are used for reprints ordered after a journal has been printed or for printed reprints for electronic only journals. Distribution of the print journals is carried out by Wiley­Blackwell from Singapore. Distribution usually takes several weeks. Printing is currently tied into a long­term contract that will end at the start of 2013. Printing quality, ease of communication and distribution costs are taken into account when selecting printers.

JOURNAL FINANCES AND SUBSCRIPTIONS A graph of the number of subscribers to the journals is shown below.

The number of subscribers has decreased by 3­5 percent per annum over the last 15 years. From 2004, when the IUCr started to take part in consortial arrangements, the number of libraries that can access the journals has increased substantially, as libraries that have taken out a Wiley­Blackwell package deal can now access the journals.

13 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Number of subscribers The revenue derived from each consortial subscriber is small compared to subscription incomes, but member libraries that previously held subscriptions to the journals are required to maintain these as part of the access conditions for the consortium. The policy of the IUCr Finance Committee has been to try to ensure that the journals make a small surplus for use by the Union for good causes (e.g. support for schools, educational exchange). The graph below shows that this has largely been achieved in the last two triennia. In recent years the surplus has been slightly larger because subscription revenues have held up better than expected and also because income from open access has been higher than expected.

Income/expenditure for IUCr Journals 1987­2012 (2011 and 2012 projected)

For 2012, the general journal price increase will be about 6%; this is the same as the average price increase applied by Wiley­Blackwell to their other journals. There are two mechanisms that provide readers in developing countries with access the journals. The Journal Grants Fund, which is administered by the Chester Office, provides low­cost subscriptions to libraries. In addition, Wiley­ Blackwell provide low­cost access to consortia in developing countries. Details of the libraries with this type of access can be requested from the Editorial Office.

GENERAL JOURNAL STATISTICS Full statistical reports for the years 1997­2010 are available for viewing at your status home page at http://wdc.iucr.org, by following the link "Annual reports".

Manuscripts received by Co­editors The number of manuscripts submitted to Acta in 2010 was 2% lower than in 2009. Submissions to Section E increased from 5113 to 5128 papers. Submissions to Section A fell from 116 to 100, submissions to Section B fell from 138 to 96 and submissions to Section C fell from 687 to 592. Submissions to Section D fell slightly from 205 to 201 and submissions to Section F fell slightly from 422 to 421. In total, 6538 Acta manuscripts were submitted, compared with 6681 in 2009 and 5367 in 2008. The number of manuscripts submitted to JAC was 309, compared with 282 in 2009 and 258 in 2008. A total of 186 manuscripts were submitted to JSR, compared with 166 in 2009 and 140 in 2008.

14 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Manuscripts received by Co­editors

2004 2005 2006 2007 2008 2009 2010 Acta A 135 98 99 106 96 116 100 Acta B 143 165 188 157 134 138 96 Acta C 1077 946 944 928 751 687 592 Acta D 499 233 236 193 191 205 201 Acta E 2383 3679 5107 6454 3846 5113 5128 Acta F 116 321 362 317 349 422 421 Acta total 4353 5442 6936 8155 5367 6681 6538 JAC 226 196 399 258 258 282 309 JSR 133 103 105 149 140 166 186 TOTAL 4712 5741 7440 8562 5765 7129 7033

Papers accepted The number of Acta papers accepted for publication by Co­editors in 2010 was 5085, a 3% decrease on 2009 when 5233 were accepted. Section F showed an increase of 5% in the number of papers accepted for publication while Sections A, B, C, D and E showed decreases of 11%, 27%, 15%, 19% and 1%, respectively, The number of papers accepted for JAC was 212, compared with 182 in 2009 and 148 in 2008. A total of 123 papers were accepted for JSR, compared with 133 in 2009 and 95 in 2008. Accepted papers received in Chester

2004 2005 2006 2007 2008 2009 2010 Acta A 95 54 62 74 57 66 59 Acta B 91 96 132 91 89 91 66 Acta C 561 404 466 451 307 332 283 Acta D 446 211 201 148 137 172 145 Acta E 1899 2996 4183 5423 3245 4206 4147 Acta F 57 287 334 279 314 366 385 Acta total 3149 4048 5378 6466 4149 5233 5085 JAC 167 146 191 265 148 182 212 JSR 86 104 69 92 95 133 123 TOTAL 3402 4298 5638 6823 4392 5548 5420

Papers published Overall, 10797 Acta pages were published in 2010, compared with 10372 in 2009 and 9432 in 2008. The number of printed pages decreased from 3945 to 3918. The number of electronic pages increased from 6427 to 6879. 724 pages were printed for Section A (548 in 2009), 706 for Section B (790 in 2009), 1134 for Section C (1258 in 2009) and 1354 for Section D (1349 in 2009). Section E published 5195 electronic only pages (5108 in 2009) and Section F published 1684 electronic only pages (1319 in 2009). The average lengths of Full Articles in Sections B, C, E and F increased to 9.8, 4.0, 1.3 and 4.5 pages, respectively. The average lengths of Full Articles in Sections A and D decreased to 9.8 and 8.7 pages, respectively. Average publication times were the same for Sections C (1.9 months) and E (0.7 months) and increased for Sections A (5.7 months), B (5.2 months), D (5.1 months) and F (3.6 months). The number of Full Articles published in JAC in 2009 was 165 (131 in 2009). The number of pages increased from 1212 in 2009 to 1543 in 2010. The average publication time increased to 5.7 months. The number of Full Articles published in JSR in 2010 was 99 (107 in 2009). The number of pages decreased to 816 in 2010 (883 in 2009). The average review time decreased to 4.1 months and the technical editing time increased to 1.1 months; the overall publication time decreased to 5.2 months.

15 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Pages(papers) published

2005 2006 2007 2008 2009 2010 Acta A 622(74) 528(58) 510(66) 702(81) 548(56) 724(81) Acta B 730(87) 1138(127) 940(110) 791(91) 790(90) 706(73) Acta C 1412(439) 1450(447) 1510(451) 1197(332) 1258(331) 1134(284) Acta D 1681(233) 1571(191) 1283(157) 1294(152) 1349(160) 1354(167) Acta E 7439(2887) 9843(3991) 8375(5181) 4261(3556) 5108(4166) 5195(4113) Acta F 1102(311) 1300(345) 1090(282) 1187(302) 1319(333) 1684(377) Acta total 12896(4031) 15830(5159) 13708(6247) 9432(4514) 10717(5136) 10797(5095)

JAC 1045(157) 928(140) 1895(314) 1197(161) 1212(172) 1543(222) JSR 838(136) 496(77) 535(76) 666(12) 883(132) 816(114)

TOTAL 14779(4324) 17254(5376) 16138(6637) 11295(4795) 12812(5440) 13156(5431)

Average publication times for full articles

Year Review process (months) Editing/printing (months) Publication time (months) Acta A 2010 3.9 1.8 5.7 2009 3.8 1.2 5.0 2008 3.3 2.0 5.3 2007 3.8 1.5 5.3 2006 3.1 1.9 5.0 2005 3.3 1.8 5.1 2004 4.2 2.0 6.2 Acta B 2010 3.7 1.5 5.2 2009 3.5 1.5 4.9 2008 3.4 1.6 5.0 2007 3.5 2.3 5.8 2006 3.6 2.6 6.3 2005 3.7 2.1 5.8 2004 2.9 1.9 4.8 Acta C 2010 1.3 0.5 1.9 2009 1.3 0.6 1.9 2008 1.1 0.7 1.8 2007 1.0 1.0 2.1 2006 1.1 1.1 2.2 2005 1.3 1.1 2.4 2004 1.1 1.2 2.3 Acta D 2010 2.9 2.2 5.1 2009 2.6 1.9 4.5 2008 2.7 1.7 4.4 2007 2.8 1.6 4.4 2006 3.2 1.9 5.1 2005 3.4 2.4 5.8 2004 2.5 1.8 4.3 Acta E 2010 0.5 0.3 0.7

16 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Year Review process (months) Editing/printing (months) Publication time (months) 2009 0.4 0.3 0.7 2008 0.5 0.3 0.8 2007 0.5 0.3 0.8 2006 0.6 0.3 0.9 2005 0.6 0.2 0.8 2004 0.5 0.2 0.8 Acta F 2010 2 1.6 3.6 2009 1.9 0.9 2.8 2008 1.9 0.8 2.6 2007 1.8 0.6 2.4 2006 1.7 0.6 2.3 2005 1.7 0.5 2.2 JAC 2010 4.4 1.2 5.7 2009 4.3 1.0 5.4 2008 4.4 1.5 5.8 2007 4.3 2.0 6.3 2006 4.6 2.0 6.6 2005 4.3 2.1 6.4 2004 4.4 2.2 6.7 JSR 2010 4.1 1.1 5.2 2009 4.4 0.9 5.3 2008 3.9 2.5 6.4 2007 3.5 1.5 5.0 2006 4.8 1.7 6.6 2005 6.1 2.7 8.8 2004 4.9 1.7 6.5

Manuscripts rejected and withdrawn The overall rejection and withdrawal rate (23%) was slightly higher than in 2009 (22%). The rejection and withdrawal rates were highest for Sections C (52%), B (40%) and A (39%), and lowest for Section F (9%). Manuscripts rejected and withdrawn

Year Number accepted Number rejected Number withdrawn Rejection (%) Withdrawal (%) Acta A 2010 59 21 16 22 18 2009 66 26 16 24 15 2008 57 15 13 18 15 2007 74 19 17 17 15 2006 62 18 10 20 11 2005 54 17 17 19 19 2004 95 23 21 17 15 Acta B 2010 66 31 13 28 12 2009 91 33 13 24 9 2008 89 37 11 27 12 2007 91 50 13 32 8 2006 132 44 23 22 12 2005 96 41 13 27 9

17 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Year Number accepted Number rejected Number withdrawn Rejection (%) Withdrawal (%) 2004 91 27 26 19 18 Acta C 2010 283 243 75 40 12 2009 332 268 87 39 13 2008 307 341 118 45 15 2007 451 317 173 34 18 2006 466 286 189 30 20 2005 404 299 265 31 27 2004 561 239 291 22 27 Acta D 2010 145 22 20 12 11 2009 172 28 13 13 6 2008 137 23 10 14 6 2007 148 30 13 16 7 2006 201 27 35 10 13 2005 211 28 37 10 13 Acta E 2010 4147 536 404 11 8 2009 4206 542 383 11 7 2008 3245 391 247 10 6 2007 5423 644 430 10 7 2006 4183 566 325 11 6 2005 2996 342 256 10 7 2004 1899 253 203 11 9 Acta F 2010 385 17 22 4 5 2009 366 16 22 4 5 2008 314 21 12 6 3 2007 279 19 12 6 4 2006 334 14 17 4 5 2005 287 13 17 4 5 2004 57 1 1 2 2 JAC 2010 212 60 37 19 12 2009 182 66 27 24 10 2008 148 56 38 23 16 2007 265 58 23 17 7 2006 191 56 29 20 11 2005 146 33 23 16 11 2004 167 26 33 12 15 JSR 2010 123 31 13 19 8 2009 133 25 10 15 6 2008 95 28 14 10 10 2007 92 17 9 14 8 2006 69 12 9 13 10 2005 104 7 5 6 4 2004 86 10 13 9 12 Overall 2010 5420 961 600 14 9 2009 5548 1004 571 14 8 2008 4392 912 463 16 8

18 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Year Number accepted Number rejected Number withdrawn Rejection (%) Withdrawal (%) 2007 6823 1154 690 13 8 2006 5638 1023 637 14 9 2005 4298 780 633 14 11 2004 3402 616 621 13 13

Citation statistics The citation statistics for 1996­2010 are shown below.

For 2010, nearly all the journals had improved impact factors, the most impressive change being for Section D, which went up to 6.3. Section A remained second in the overall listing of science journals, with an impact factor of 54.3.

Citation information for crystallography (2010) 2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Half Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Life Score Score 1 ACTA CRYSTALLOGR A 13944 54.33 24.72 0.63 70 6.2 0.05 8.55 2 PROG CRYST GROWTH CH 577 6.75 4.3 0 3 10 0 1.44 3 ACTA CRYSTALLOGR D 11096 6.33 4.1 2.9 157 9 0.03 1.81 4 CRYST GROWTH DES 15077 4.39 4.7 0.86 741 3.1 0.05 0.99 5 CRYSTALLOGR REV 180 4.09 0.3 10 6.3 0 6 CRYSTENGCOMM 6240 4.01 4.11 0.74 626 3 0.02 0.85 7 J APPL CRYSTALLOGR 18840 3.79 4.19 1.91 198 >10.0 0.03 1.92 8 J MOL GRAPH MODEL 4319 2.03 2.27 0.21 110 >10.0 0.01 0.64 9 POLYHEDRON 12863 2.03 2 0.54 463 7.2 0.02 0.43 10 ACTA CRYSTALLOGR B 9914 1.83 2.03 0.4 72 >10.0 0.01 0.75 11 J CRYST GROWTH 24664 1.74 1.85 0.28 629 7.3 0.06 0.58 12 STRUCT CHEM 1299 1.73 1.48 0.21 146 5 0 0.24

19 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Half Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Life Score Score 13 LIQ CRYST 3828 1.65 1.4 0.23 171 >10.0 0 0.31 14 J INCL PHENOM MACRO 2221 1.22 1.21 0.3 161 7.6 0 0.26 15 Z KRISTALLOGR 3730 1.16 1.55 0.45 83 >10.0 0.01 0.75 16 PHASE TRANSIT 1028 1.01 0.99 0.23 104 7.4 0 0.42 17 CRYST RES TECHNOL 2374 0.95 1.05 0.19 209 6.5 0.01 0.33 18 ACTA CRYSTALLOGR C 5878 0.75 0.63 0.25 280 >10.0 0.01 0.16 19 J CHEM CRYSTALLOGR 1026 0.67 0.64 0.16 226 6.1 0 0.15 20 CRYSTALLOGR REP+ 1876 0.64 0.57 0.09 195 >10.0 0 0.21 21 CHINESE J STRUC CHEM 1042 0.62 0.53 0.04 303 4.4 0 0.07 22 ACTA CRYSTALLOGR F 885 0.56 0.48 0.39 367 2.7 0.01 0.22 23 MOL CRYST LIQ CRYST 4656 0.54 0.5 0.11 392 >10.0 0.01 0.14 24 ACTA CRYSTALLOGR E 9727 0.41 0.34 0.39 4085 3.1 0.02 0.05 25 Z KRIST NEW CRYST ST 718 0.22 0.23 0.07 352 7.2 0 0.05

Citation information for instruments and instrumentation (2010)

2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Half Life Score Score 1 LASER PHYS LETT 2862 6.01 3.92 1.29 145 2.3 0.01 0.66 2 APPL SPECTROSC REV 710 3.69 4.75 0.6 20 5 0 1.29 3 MICROFLUID NANOFLUID 1765 3.5 3.63 0.48 186 2.6 0.01 1.07 4 IEEE T IND ELECTRON 10294 3.44 3.82 0.24 434 4.1 0.03 0.78 5 SENSOR ACTUAT B CHEM 23485 3.37 3.34 0.58 770 5.2 0.06 0.77 6 J INSTRUM 1307 3.15 2.54 0.68 258 2.2 0.01 0.89 7 J SYNCHROTRON RADIAT 3292 2.34 3.1 0.57 104 6.4 0.01 1.47 8 J MICROMECH MICROENG 7858 2.28 2.54 0.37 472 4.9 0.03 0.76 9 CHEMOMETR INTELL LAB 3971 2.22 2.42 0.26 100 9.1 0.01 0.65 10 STRUCT HEALTH MONIT 467 2.12 2.14 0.1 39 5 0 0.81 11 SMART MATER STRUCT 5654 2.09 2.29 0.33 314 5.2 0.02 0.73 12 MABS­AUSTIN 159 1.98 1.98 0.79 58 1.3 0 0.76 13 SENSOR ACTUAT A PHYS 10492 1.93 2.01 0.25 335 6.5 0.03 0.62 14 SENSORS­BASEL 3154 1.77 1.92 0.2 641 2.6 0.01 0.48 15 APPL SPECTROSC 6775 1.73 1.95 0.31 197 >10.0 0.01 0.5 16 J X­RAY SCI TECHNOL 225 1.71 1.24 0.05 38 4.6 0 0.25 17 METROLOGIA 2162 1.68 1.63 0.55 94 6.8 0.01 0.51 18 PRECIS ENG 1261 1.62 1.49 0.25 95 8.7 0 0.64 19 REV SCI INSTRUM 21869 1.6 1.75 0.39 1145 8.1 0.06 0.71 20 IEEE SENS J 2585 1.47 1.59 0.27 264 4 0.01 0.51 21 J CHEMOMETR 2184 1.38 1.86 0.44 77 8.3 0 0.54 22 MEAS SCI TECHNOL 7252 1.35 1.53 0.3 460 6.3 0.02 0.54 23 SCANNING 706 1.33 1.25 0.15 41 >10.0 0 0.39 24 SMART STRUCT SYST 235 1.32 1.29 0.28 64 2.7 0 0.34

20 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Half Life Score Score 25 IET CONTROL THEORY A 728 1.28 1.55 0.07 266 3 0 0.49 26 DISPLAYS 600 1.21 1.43 0.21 34 6.4 0 0.45 27 J RES NATL INST STAN 1679 1.17 0.93 0 32 >10.0 0 0.42 28 NUCL INSTRUM METH A 19927 1.14 1.11 0.22 1291 7.1 0.05 0.36 29 IEEE T INSTRUM MEAS 5114 1.1 1.15 0.17 364 7.2 0.01 0.31 30 J GUID CONTROL DYNAM 3557 1.05 1.24 0.11 187 9.6 0.01 0.42 31 NUCL INSTRUM METH B 14343 1.04 0.98 0.31 693 7.4 0.04 0.33 32 STRUCT CONTROL HLTH 366 0.96 1.26 0.13 47 4.2 0 0.66 33 RADIO SCI 2932 0.95 0.93 0.12 75 >10.0 0.01 0.46 34 CONCEPT MAGN RESON B 227 0.94 1.28 0.12 26 4.9 0 0.57 35 INFRARED PHYS TECHN 1357 0.93 1.15 0.28 72 8.9 0 0.34 36 ISA T 457 0.92 0.84 0.12 66 6.3 0 0.22 37 MEASUREMENT 1013 0.85 0.88 0.15 195 5.2 0 0.26 38 FLOW MEAS INSTRUM 621 0.81 1.22 0.04 70 7.6 0 0.48 39 ACCREDIT QUAL ASSUR 689 0.79 0.8 0.36 67 6 0 0.16 40 SENSOR LETT 537 0.6 0.76 0.14 140 3.2 0 0.22 41 METROL MEAS SYST 101 0.59 0.1 52 2.5 0 42 SENSOR REV 222 0.48 0.05 39 6.3 0 43 QIRT J 48 0.47 0 15 0 44 T I MEAS CONTROL 169 0.46 0.54 0 36 7.4 0 0.16 45 INSTRUM SCI TECHNOL 212 0.45 0.37 0.08 38 6.2 0 0.1 46 IEEE INSTRU MEAS MAG 189 0.44 0.63 0.14 37 5.4 0 0.2 47 INSIGHT 437 0.43 0.51 0.03 68 6.1 0 0.22 48 J DYN SYST­T ASME 1678 0.41 0.87 0.06 100 >10.0 0 0.33 49 MEAS SCI REV 112 0.4 0.06 36 5.3 0 50 INSTRUM EXP TECH+ 699 0.36 0.33 0.07 167 8.9 0 0.14 51 SENSOR MATER 243 0.35 0.45 0.1 39 7.2 0 0.17 52 J AUTOM METHOD MANAG 57 0.35 0.57 0 6 0 0.11 53 MAPANJ METROL SOC I 46 0.29 0.15 26 0 54 AUTOMAT REM CONTR+ 893 0.24 0.26 0.04 226 >10.0 0 0.11 55 AM LAB 297 0.23 0.21 0.04 55 9.2 0 0.07 56 TM­TECH MESS 129 0.21 0.2 0.04 78 5.2 0 0.05 57 MEAS CONTROL­UK 164 0.21 0.3 0.08 39 8.5 0 0.08 58 ROM J INF SCI TECH 31 0.19 0.23 0 0.05 59 MEAS TECH+ 338 0.15 0.13 0.04 170 6.6 0 0.04 60 SMPTE MOTION IMAG J 25 0.09 0.12 0.02 44 0 0.05 61 CONTROL ENG 77 0.03 0.03 0.02 63 0 0.01

Citation information for optics (2010)

2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Half Life Score Score 1 NAT PHOTONICS 6953 26.44 29.65 6.17 105 2.3 0.06 15.47 2 LASER PHOTONICS REV 788 9.3 8.86 1.91 45 2.1 0.01 4.19

21 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Half Life Score Score 3 ADV ATOM MOL OPT PHY 830 4.95 2.99 0.4 5 >10.0 0 2.03 4 PROG OPTICS 968 4.21 3.66 0 6 >10.0 0 1.9 5 OPT EXPRESS 46603 3.75 3.94 0.74 2943 3.4 0.23 1.26 6 IEEE J SEL TOP QUANT 6804 3.46 3.63 0.65 199 5.8 0.02 1.28 7 OPT LETT 43482 3.32 3.55 0.74 1407 6.4 0.13 1.19 8 J BIOMED OPT 7255 3.19 3.66 0.4 421 4.3 0.02 0.88 9 PHYS REV A 84545 2.86 2.75 0.78 2849 8.3 0.23 1.05 10 PHOTONIC NANOSTRUCT 357 2.75 2.21 0.42 41 3 0 0.79 11 IEEE J QUANTUM ELECT 10533 2.48 2.27 0.53 254 >10.0 0.01 0.75 12 IEEE PHOTONICS J 110 2.34 2.34 0.31 112 1.3 0 1.04 13 J SYNCHROTRON RADIAT 3292 2.34 3.1 0.57 104 6.4 0.01 1.47 14 J LIGHTWAVE TECHNOL 13565 2.26 2.56 0.57 388 6 0.05 0.93 15 APPL PHYS B­LASERS O 8864 2.24 2.19 0.46 467 5.8 0.03 0.75 16 J OPT SOC AM B 10905 2.1 2.01 0.45 414 8.9 0.03 0.75 17 IEEE PHOTONIC TECH L 13537 1.99 1.85 0.44 583 5.8 0.05 0.67 18 J OPT SOC AM A 13437 1.93 1.97 0.44 332 >10.0 0.02 0.63 19 J PHYS B­AT MOL OPT 13106 1.9 1.79 0.47 535 9.4 0.03 0.69 20 J NANOPHOTONICS 278 1.85 0.54 59 2.4 0 21 J LUMIN 8000 1.8 1.9 0.38 431 6.2 0.02 0.57 22 J X­RAY SCI TECHNOL 225 1.71 1.24 0.05 38 4.6 0 0.25 23 APPL OPTICS 33723 1.7 1.77 0.37 1000 >10.0 0.05 0.5 24 OPT MATER 5335 1.68 1.83 0.26 290 5.2 0.02 0.57 25 J DISP TECHNOL 703 1.67 2.3 0.44 89 3.3 0.01 0.9 26 J OPT A­PURE APPL OP 3141 1.66 1.73 0 4.5 0.02 0.62 27 OPT LASER TECHNOL 1650 1.62 1.27 0.4 213 3.8 0.01 0.37 28 MICROELECTRON ENG 6432 1.57 1.54 0.39 552 4.6 0.03 0.51 29 OPT LASER ENG 2076 1.57 1.61 0.69 185 5 0.01 0.45 30 IMAGE VISION COMPUT 3159 1.53 1.84 0.31 150 7 0.01 0.64 31 OPT COMMUN 16655 1.52 1.47 0.4 919 7.4 0.04 0.42 32 J OPT NETW 558 1.51 1.38 3.7 0 0.63 33 INT J PHOTOENERGY 406 1.35 1.36 0.18 28 5.2 0 0.42 34 LASER PHYS 1855 1.32 0.95 0.34 338 3.1 0.01 0.27 35 DISPLAYS 600 1.21 1.43 0.21 34 6.4 0 0.45 36 J MICRO­NANOLITH MEM 334 1.19 1.21 0.18 91 1.9 0 0.25 37 J OPT COMMUN NETW 133 1.13 1.13 0.26 101 1.4 0 0.34 38 IET OPTOELECTRON 136 1.11 1.06 0.07 30 2.6 0 0.29 39 J EUR OPT SOC­RAPID 183 1.04 0.97 0.63 56 2.1 0 0.34 40 OPTO­ELECTRON REV 469 1.03 1.08 0.34 64 4.8 0 0.33 41 J LASER MICRO NANOEN 153 1.02 0.82 0.04 53 2.7 0 0.24 42 J MOD OPTIC 3782 0.99 0.96 0.21 244 9.3 0.01 0.37 43 OPT SWITCH NETW 89 0.96 0.2 20 0 44 INFRARED PHYS TECHN 1357 0.93 1.15 0.28 72 8.9 0 0.34 45 J OPT SOC KOREA 188 0.89 0.27 67 2.1 0 46 J SOC INF DISPLAY 810 0.86 0.82 0.08 152 3.9 0 0.3 47 OPT FIBER TECHNOL 546 0.84 0.89 0.33 63 7.1 0 0.28 48 J INFRARED MILLIM TE 136 0.82 0.82 0.16 154 1.4 0 0.23

22 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2010 5­Year 2010 Article Total Impact Impact Immediacy Articles Cited Eigenfactor Influence Rank Abbreviated Journal Title Cites Factor Factor Index Cited Half Life Score Score 49 OPT ENG 6151 0.82 0.84 0.11 404 9 0.01 0.22 50 LIGHTING RES TECHNOL 420 0.74 0.04 28 9.8 0 51 J LASER APPL 408 0.69 0.92 0 23 7.6 0 0.35 52 CHIN OPT LETT 841 0.69 0.14 322 2.8 0 53 INT J IMAG SYST TECH 408 0.68 0.71 0.11 45 8.4 0 0.29 54 INT J OPTOMECHATRONI 51 0.68 0.72 0.08 25 0 0.18 55 INT J INFRARED MILLI 847 0.67 0.58 0 9.7 0 0.21 56 UKR J PHYS OPT 75 0.66 0.29 31 0 57 MICROW OPT TECHN LET 4012 0.66 0.57 0.11 781 4.6 0.02 0.19 58 J RUSS LASER RES 287 0.64 0.75 0.1 61 4.6 0 0.15 59 LEUKOS 58 0.62 0.54 0.5 8 0 0.19 60 PHOTONIC NETW COMMUN 303 0.6 0.63 0.08 67 5.1 0 0.17 61 OPT SPECTROSC+ 2171 0.57 0.5 0.17 286 10 0 0.14 62 J NONLINEAR OPT PHYS 281 0.55 0.49 0.05 81 6.9 0 0.15 63 OPT REV 599 0.55 0.65 0.23 101 6.5 0 0.19 64 OPT QUANT ELECTRON 1282 0.51 0.73 0.31 16 9.4 0 0.23 65 FIBER INTEGRATED OPT 199 0.51 0.55 0.06 36 7.1 0 0.17 66 J ELECTRON IMAGING 892 0.51 0.68 0.05 108 6.8 0 0.23 67 OPTOELECTRON ADV MAT 427 0.48 0.47 0.27 509 1.5 0 0.08 68 OPTIK 1335 0.45 0.58 0.07 410 >10.0 0 0.13 69 J INFRARED MILLIM W 322 0.45 0.38 0.01 103 4.7 0 0.05 70 J OPTOELECTRON ADV M 1805 0.41 0.48 0.17 413 4.1 0.01 0.11 71 MICROLITHOGR WORLD 25 0.38 0.21 0 0 0.03 72 LASER FOCUS WORLD 301 0.35 0.28 0.09 78 6.1 0 0.08 73 OPT APPL 221 0.35 0.34 0.08 97 4.6 0 0.08 74 J OPT TECHNOL+ 435 0.31 0.29 0.05 156 5.3 0 0.07 75 PHOTONIC SPECTRA 159 0.16 0.13 0.19 16 4.8 0 0.04 76 LASER ENG 99 0.13 0.2 0.04 50 0 0.09 77 LIGHT ENG 19 0.04 0 54 0 78 J OPTICS­UK 100 0.35 286 0.5 0

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23 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

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• Author tools (Word template, publBio, enhanced figure toolkit, publCIF, printCIF) • Improved LaTeX and WORD handling during production • Capturing, storing, searching and publishing chemical content • Standard usage statistics • Payment systems • Completion of back content • Archiving and content distribution • Reference processing and linking

AUTHOR RIGHTS AND OPEN ACCESS Author rights A web page describing author rights for authors publishing in IUCr Journals is available at http://journals.iucr.org/services/authorrights.html. This policy is liberal relative to those of other publishers and has been devised, e.g. to provide authors with the right to deposit their articles in appropriate repositories and allow easy reuse of materials from an article.

Open access Open access became available on Crystallography Journals Online in January 2004. After acceptance, authors are given the opportunity, by payment of a fee, to make their papers available as open­access articles in the electronic version of the journal. More details of the policy are available at http://journals.iucr.org/services/openaccess.html. IUCr Journals operate Section E as a full open­access journal, and all other journals as hybrid open­access journals (i.e. as journals that include a mix of open­access and subscription­only articles). Section E charges an open­access publication fee of USD 150 per article to cover the costs of peer review, journal production, and online hosting and archiving. The journal was made a full open­access journal at the start of 2008, and the number of articles submitted averages more than 400 per month. In 2010, a total of 4226 open­access articles were published ­ 4113 in Acta E and 113 spread across other journals: Acta A, 2 in 2010, 32 overall Acta B, 3 in 2010, 69 overall

24 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta C, 1 in 2010, 227 overall Acta D, 37 in 2010, 422 overall Acta E, 4113 in 2010, 12385 overall Acta F, 40 in 2010, 135 overall JAC, 10 in 2010, 247 overall JSR, 20 in 2010, 110 overall At the start of 2011, 13627 open­access articles were available from Crystallography Journals Online. All open­access articles are made freely available on PubMed Central. IUCr Journals convert such articles to PubMed Central XML format (including deposition of any supplementary materials). This service is included in the standard open­access fee.

Copyright and licensing A web page describing copyright policy for authors publishing in IUCr Journals is available at http://journals.iucr.org/services/copyrightpolicy.html. Articles for which the authors have transferred copyright to the IUCr carry a statement © International Union of Crystallography on their initial page. Provided that a full bibliographic reference to the article as published in an IUCr journal is made, authors of such articles may, without needing to seek permission from the IUCr: • share print or electronic copies of the article with colleagues; • use all or part of the article and abstract, without revision or modification, in personal compilations or other publications of their own work; • use the article within their employer's institution or company for educational or research purposes, including use in course packs; • post an authorised electronic reprint of the article on their own personal website, on their employer's website/repository and on free public servers in their subject area.

A Creative Commons Attribution Licence applies to all articles published in Acta Crystallographica Section E and open­ access articles published in other IUCr journals. Under this licence the authors retain the copyright of their article, but allow others to reuse and copy the article provided the original authors and source are cited.

IUCr policy on supplementary data It is the practice of IUCr journals to provide free access to all supplementary materials and supporting data files deposited with a published article. Copyright in supplementary materials that represent an author's creative work (e.g. mathematical appendices, extended discussion, additional figures) will follow that of the primary article, i.e. transferred to the IUCr or reserved by the author. Copyright protection is not extended to files of scientific data (e.g. structural data CIFs, structure factors, primary diffraction images), and such data sets may be used for bona fide research purposes within the scientific community so long as proper attribution is given to the source from which they were obtained.

Institutional archives and repositories IUCr Journal policy allows authors to post an authorised electronic reprint of the article on their own personal website, on their employer's website/repository and on free public servers in their subject area. This includes posting on PubMed Central and related servers.

25 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX 2 New proceedings journal

1. Introduction For the last ten years, the IUCr has had a policy of publishing themed special issues (usually up to 160 pages) on topics covering areas closely aligned with the scope of our journals. When we have been approached by organisers of large meetings our response has been to suggest that we would be willing to publish a selection of papers from the conference rather than a full proceedings issue. The only exception to the above has been the publication of two large SAS special issues in Journal of Applied Crystallography. The main reasons for not publishing such large issues have been that they generally have a detrimental effect on the impact factor of the journal and they are disruptive to the usual workflow in the Editorial Office. In addition, the publication of such issues has not been cost neutral to the Union when standard editorial handling has been used to publish the proceedings. Publication of proceedings is, however, a way of engaging with the various communities represented in IUCr commissions and would be scientifically worthwhile if we can produce a better quality result than other publishers. The proposal outlined below is for a new open­access proceedings journal, possibly with the name “Advances in Crystallography”, which would publish approximately three issues per year with 400 pages per issue. The journal would need to be cost neutral to the Union. Several methods of handling the production of the journal were considered and costed. Details are given in Section 3. The lowest cost option would be joint publication with a Swiss publisher, TransTech Publications (TTP).

2. Viewpoint of Wiley­Blackwell The possibility of a proceedings journal was discussed with Wiley­Blackwell at a meeting in Weinheim in August 2010, and again during our annual meeting in Copenhagen in March 2011. Wiley­Blackwell would not have a problem with the IUCr producing such a journal either on our own or with another publishing partner.

3. Handling of the journal The costs of three different production methods were considered: (1) production by usual journal procedures with full technical editing; (2) production by current methods but with technical editing, typesetting and proofreading contracted out; (3) co­publication with TTP (negotiations with organisers, submission and production done by TTP, but any required technical editing carried out by the IUCr); (4) co­publication with TTP (no technical editing). The preferred option would be to co­publish with TTP. TTP have been publishing conference proceedings for at least 20 years. Co­publication with TTP would make the following differences: • The journal would be published under a joint IUCr/TTP imprint • Articles would be PDF camera­ready only (not HTML/PDF), and hosted by TTP and IUCr • TTP would negotiate prices directly with conference organisers based on a reasonably flexible price matrix In all cases, printed copies would be black and white only. The journal would most likely be covered by the major abstracting and indexing databases, including ISI, but note that proceedings journals do not get a standard impact factor.

4. Editorial board An experienced series editor would be required to ensure that quality is upheld and that issues are produced in a timely fashion. It would be expected in most cases that Guest Editors would be appointed for individual proceedings. The series editor should receive a small honorarium based on the number of issues published in the year. Gernot Kostorz would be willing to act as Series Editor for the journal during the launch period.

26 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

5. Timescale The timescale of the launch will depend on the publication method chosen and negotiations with conference organisers. It is likely that the first issue would not be until 2013. If the Executive Committee agree in principle to the journal, then a launch would not be announced until at least three conference organisers have been signed up.

List of meetings In recent years we have had numerous approaches from conference organisers to publish the full proceedings of meetings. Below we have listed such meetings that occur on a regular basis and also other meetings where we have been contacted concerning what appears to be a one­off meeting. Of the meetings mentioned, in recent years we have only published in the case of the SAS meetings. The list demonstrates that there is a reasonable number of potential proceedings to publish. Additional meetings might also be identified by looking at IUCr sponsored meetings for the last five years.

REGULAR MEETINGS Conference on High Resolution X­ray Diffraction and Imaging (XTOP) ­ every 2 years ­ 2012 ­ 2014 ­ 2016 International Conference on Biology and Synchrotron Radiation (BSR) ­ every 3 years ­ 2013 ­ 2016 ­ 2019

International Conference on Crystallisation of Biological Macromolecules (ICCBM) ­ every 2 years ­ 2012 ­ 2014 ­ 2016

International Conference on Small­Angle Scattering (SAS) ­ every 3 years ­ 2012 ­ 2015 ­ 2018

International Conference on Surface X­ray and Neutron Scattering ­ every 2 years ­2012 ­ 2014 ­ 2016

International Conference on Synchrotron Radiation and Instrumentation (SRI) ­ every 3 years ­ 2012 ­ 2015 ­ 2018

International Conference on Textures of Materials (ICOTOM) ­ every 3 years ­ 2014 ­ 2017 ­ 2020

International Conference on X­ray Absorption Fine Structure (XAFS) ­ every 3 years ­ 2012 ­ 2015 ­ 2018

International Conference on X­ray Microscopy (XRM) ­ frequency unknown

US SRI Conference Proceedings ­ frequency unknown

OTHER MEETINGS (RECENT APPROACHES) EMRS Spring Meeting 2009 (Symposium on X­ray techniques for advanced materials, nanostructures and thin films ­ from laboratory sources to synchrotron radiation)

Workshop on "Layered Materials"

INDABA 5 Conference

Pacifichem 2005 (Symposium on Synchrotron Radiation Research in the Pacific Rim: Emerging Techniques and Applications)

27 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX 3 New open­access journal Introduction A number of larger publishers are publishing or starting to publish open­access peer­reviewed journals that cover a wide subject area. For example, the Public Library of Science publishes PLoS ONE (http://www.plosone.org/), which covers all disciplines within science and medicine; the Nature Publishing Group will launch Scientific Reports (http://www.nature.com/srep/) in June 2011, which will cover biology, chemistry, the earth sciences and physics; the American Physical Society will launch Physical Review X (http://prx.aps.org/) in autumn 2011, which will cover all fields of physics; Wiley­VCH and ChemPubSoc Europe are to launch an open access chemistry journal, ChemistryOpen; and the Royal Society has plans for an journal entitled Open Biology. PLoS ONE is the original journal of this type and has quickly grown to be the largest open­access journal with about 6000 articles published in 2010. The emphasis in these journals is to publish all papers in their field that are scientifically correct and show scientific rigour, i.e. without impact considerations.

The above approach fits closely with the aim of the IUCr to serve the crystallographic community with good quality papers that are not necessarily highly cited and provides an alternative model for moving IUCr journals to open access. A new journal with the remit of covering the diffraction sciences as a whole, if it took off, might allow us to gracefully transition our journals to open access. It would also help to stop the crystallographic literature dissipating across high­ profile open­access journals such as those mentioned above.

Planning of the new journal would take 6­12 months, so a launch could be timed to coincide with the International Year of Crystallography.

Viewpoint of Wiley­Blackwell As the new journal would to some extent compete with our existing journals, we would need to discuss the idea with Wiley­Blackwell and get their feedback. We could possibly offer Wiley a proportion of the revenue if they collaborated with the IUCr on the publication of the journal and if such an arrangement allowed a reasonable author fee to be charged.

Objectives of the journal The detailed objectives of the journal would need to be agreed with the editor(s) and editorial board.

(a) The journal should: • Encourage the presentation of crystallographic results in the public domain • Stop the dissipation of articles in the field of crystallography across multiple journals • Serve the community by providing good quality, but not necessarily highly cited articles • Maximise the publication of crystallographic results and data, and encourage the availability of such data through the crystallographic databases • Provide academic recognition for scientists who generate such results • Have reasonable author fees

(b) The journal should have: • Clearly defined scope • Clearly defined standards of scientific quality • Clearly defined minimum requirements for information content, including structural data

(c) The journal should be wholly electronic with respect to: • Submission • Refereeing and handling • Publication and dissemination

(d) The new journal should be: • Simple for contributors to use • A refereed primary source • Citable and be covered by major secondary (abstracting) publications • Launched in a way that associates it strongly with the IUCr so that contributors can be easily attracted.

(e) The new journal should:

28 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

• Offer rapid publication • Explore new models of publication • Develop those models in line with technological advances • Promote open­access publication

Format and content

A title would need to be agreed for the journal. A title outside the Acta Crystallographica series might allow an extended scope for the journal.

The journal would include articles reporting new research findings. In addition, the contents listings might also include links to open­access articles published in other IUCr journals (Acta E articles would be need to be excluded or have a single link, otherwise they would dominate such contents listings).

To allow automation, and keep costs low, all contributions should be prepared to a simple well defined format. The length of the papers will need to be determined in discussion with the Editorial Board, but it is expected that a notional limit would be set for each paper type.

The presentation of the journal should be similar to other IUCr journals, and should provide: • Journal home page, reader and author services, and related pages • Tables of Contents • Papers in HTML and PDF • Access to supplementary data • Presentation of multimedia supplements supplied by authors • Links to structural databases • Links to bibliographic databases • Semantic linking • Citation metrics

Editorial board

A small editorial board, together with a review board with 30­40 members, may be sufficient to launch the journal. It would be reasonable to expect that there would be some overlap between the Editorial Board and those of current IUCr journals.

Payment arrangements

The journal should use the same payment principles and arrangements as Acta E:

• There should be no fee for submission of an article for peer review, otherwise quick rejection of clearly inappropriate papers might be difficult for Co­editors. • The fee should only be payable when a paper is accepted for publication. • Authors should be asked to confirm that they can pay for open access or have a waiver before submission. • Articles should only be published once a payment has been received • Fees should only be waived for authors from developing countries who apply for the fees to be waived. • Members of the Commission on Journals should receive a discount of 20% against the individual article fee for submissions where they are the corresponding author.

Licence

Articles should be published under a Creative Commons attribution licence.

29 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Archiving

The Bethesda Statement on Open Access Publishing notes that one condition for an open­access publication is that

"A complete version of the work and all supplemental materials, including a copy of the permission as stated above, in a suitable standard electronic format is deposited immediately upon initial publication in at least one online repository that is supported by an academic institution, scholarly society, government agency, or other well­established organization that seeks to enable open access, unrestricted distribution, interoperability, and long­term archiving (for the biomedical sciences, PubMed Central is such a repository)."

The IUCr will therefore need to make arrangements to deposit copies of the articles in public archives on behalf of the authors/Funding Agencies.

Business plan

Market research

A questionnaire setting out the background above, and asking if recipients (a) support the initiative, and (b) would actually publish in the open­access journal, needs to be sent out to prospective authors. Recipients should be selected on the basis of recent publication records in IUCr journals and other relevant journals.

Production costs

Review costs can be calculated on the basis of the known costs for journals with a similar profile. Production costs will need to be calculated once detailed work has been done on production methods.

Author fee

This should be set to be competitive with similar journals. This would suggest a fee in the range USD 1000 to USD 1200 for a full length paper, i.e. 8 pages. Pricing based on article length, or on article type (e.g. full and short papers), should also be considered. It might be necessary in the first one or two years to have reduced author fees to ensure the good flow of articles needed to obtain an ISI listing.

Income

We should plan to have at least a 10% margin of income over expenditure.

Marketing

A full marketing plan should be prepared in time for the August 2011 EC meeting. Marketing would be to all authors of current IUCr journals and leading authors of competitor journals.

Timescale

It is recommended that the journal is published from January 2013 (or later in 2013) to coincide with the International Year of Crystallography. An announcement of the launch should be made no later than April 2012 to allow sufficient articles to be submitted and reviewed in time for the launch. At least 10 articles should have been commissioned for the first issue before the journal is announced.

IUCr FC/EC decisions • March 2011 – discussion at FC meeting; preliminary discussion with Wiley­Blackwell • August 2011 EC meeting ­ provisional go ahead • Summer/Autumn 2011 ­ appointment of editorial advisers or main editor(s) • September 2011­January 2012 ­ invitation of editors and review board • March 2012 FC meeting with EC vote immediately afterwards ­ final recommendation to launch journal; approval of editors

30 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Editorial/production matters • Summer/Autumn 2011 – determination of production method and costs; consultation with Commission on Journals • Winter 2011 – preparation of Notes for Authors; possible meeting of editorial advisers/editors to finalise plans for journal format and content • Spring 2012 – commissioning of articles for launch issue • Summer 2012 ­ initial application to ISI for coverage of the new journal; submission of first papers • December 2012 ­ first papers to be published

Questionnaire • September 2011 ­ preparation of questionnaire • Autumn 2011 ­ circulation of questionnaire • November 2011 ­ collation of results

31 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX 4 Information on journals promotion Meetings and helpers ­ 2010

Date Meeting Helpers 6­8 Jan CCP4 Study Weekend; Nottingham, UK Arrangement with organizers 18­19 Jan Intl Workshop on HAXPES; Gif­sur­Yvette, France S. Svensson 20­21 Jan 5th SOLEIL Users’ Meeting; Palaiseau, France S. Svensson 26­28 Jan SR Workshop; Argonne, IL, USA J. Kaduk via P. Whitfield 26­30 Jan Flipper 2010; Grenoble, France M.T. Fernandez­Diaz 8­12 Feb ESRF Users' Meeting/School/Workshops; Grenoble, France J.L. Hodeau 14­15 Feb 4th BioXAS Study Weekend; Melbourne, Australia I. Ascone/S. Hasnain 14­18 Feb TMS 2010; Seattle, WA, USA D. Chateigner 15­18 Feb BSR/MASR; Melbourne, Australia I. Ascone/S. Hasnain 15­19 Feb CCP4 Seminar and Workshop; New Delhi, India M.R.N. Murthy/S. Gourinath 18­20 Feb Bruker­AXS/MIT Symposium 2010; Cambridge, MA, USA P. Mueller 21 Feb­27 Mar HERCULES XX; Grenoble, France J.L. Hodeau 22­23 Feb 20th LNLS Annual Users Meeting; Campinas, Brazil E. Granado via P. Whitfield 22­25 Feb 9th Pharm. Powder XRD Symp.; Hilton Head Is., SC, USA B. Toby via P. Whitfield 24­26 Feb SNI2010; Berlin, Germany A. Kaysser­Pyzalla/M. Sauerborn 25­26 Feb Rietveld analysis with BGMN; Freiberg, Germany D. Rafaja via P. Whitfield 25­28 Feb Structural Dynamics; Banff, Alberta, Canada P. Coppens/T. Graber 1­5 Mar SESAME­JSPS­Sabanci SR Workshop; Antalya, Turkey S. Hasnain 3­5 Mar Dynamics in Confinement; Grenoble, France J.L. Hodeau 7­10 Mar Chemiedozententagung 2010; Giessen, Germany Wiley 11­13 Mar Radiation Damage 6; Stanford, CA, USA E. Garman/A. Leslie 11­19 Mar 31st Berlin Neutron Scattering School; Berlin, Germany A. Kaysser­Pyzalla/M. Sauerborn 15­19 Mar APS Solid State Physics; Portland, OR, USA Wiley 15­19 Mar ICDD Spring Meeting; Newtown Square, PA, USA J. Kaduk via P. Whitfield 21­25 Mar ACS Spring Meeting; San Francisco, CA, USA K. Kantardjieff/L. Falvello/Wiley 27­31 Mar SAS Short Course, “Beyond RG”; Argonne, IL, USA B. Toby via P. Whitfield 5­9 Apr MRS Spring Meeting, Symp. W; San Francisco, CA, USA A. Allen/W. David/Wiley 11­15 Apr Society for Biomolecular Sciences; Phoenix, AZ, USA Wiley 11­16 Apr RapiData 2010; Brookhaven, NY, USA R. Sweet 12­15 Apr BCA Spring Meeting; Warwick, UK IUCr stand 12­16 Apr School on Fundamental Crystallography; Bloemfontein, SA M. Nespolo/A. Roodt 18­22 Apr PCG Rietveld School; Durham, UK I. Evans 18­23 Apr Adsorption, Absorption and Crystal Growth; Gargnano, Italy A. Zappettini 19­21 Apr 2010 NIGMS Workshop; Bethesda, MD, USA H. Einspahr 29­30 Apr Protein Structure and Drug Discovery; La Jolla, CA, USA K. Kantardjieff 2­7 May FullProf School; Grenoble, France J. Rodríguez­Carvajal/M.­H. Lemée­ Cailleau 3­5 May APS Users Meeting; Argonne, IL, USA B. Toby 13­16 May Investigation of Items of Cultural Heritage; Krakow, Poland W. Lasocha 24­26 May Joint NSLS and CFN Users’ Meeting; Brookhaven, NY, USA E. Dooryhée 24­28 May XIX Czech­Polish seminar; Telc, Czech Republic J. Fabry 24­28 May 2nd Granada Intl School of Crystallization; Granada, Spain J.M. García Ruiz 24­30 May Diffraction at the Nanoscale; PSI Villigen, Switzerland F. Gozzi 25­28 May ISDSB 2010; Paris and Orsay, France J. Helliwell/R. Fourme 25­29 May 2nd Chem. Crystallography Workshop; Hamilton, ON, Canada J. Britten 3­13 Jun Struct. & Function from Macromolec. Crystallogr.; Erice, Italy L. Riva 6­11 Jun 12th Intl Ceramics Congress; Montecatini Terme, Italy D. Chateigner 6­11 Jun Crystal Engineering; Waterville Valley, NH, USA G. Desiraju 6­12 Jun SR in Natural Science; Szklarska Poręba, Poland P. Piszora 7­9 Jun Natl User Facility Org. Annual Meeting; Brookhaven, NY, USA K. Kantardjieff 7­12 Jun Math/Chem/Comp; Dubrovnik, Croatia B. Bertosa via B. Kojic­Prodic 8­10 Jun E­MRS Spring Meeting; Strasbourg, France Wiley 12­26 Jun Neutron and X­ray Scattering; ANL, IL and ORNL, TN, USA G. Ice/B. Toby 13­18 Jun 5th Forum on New Materials; Montecatini Terme, Italy D. Chateigner 14­18 Jun Adv. Methods XRD; Newtown Square, PA, USA J. Kaduk 15­17 Jun 2010 TOPAS Seminar 2; Las Vegas, NV, USA P. Whitfield 16­20 Jun 19th Slov.­Croat. Crystallogr. Meet.; Strunjan, Slovenia A. Visnjevac via B. Kojic­Prodic 20­25 Jun RCBJSF­10; Yokohama, Japan H. Uekusa 21­23 Jun 8th Canad. PD Workshop; Trois Rivières, QC, Canada P. Whitfield 21­25 Jun Nanotech Conf. and Expo 2010; Anaheim, CA, USA K. Kantardjieff 21­30 Jun ACA Summer Course; Indiana, PA, USA J. Kaduk 21 Jun­2 Jul MathCryst Summer Schools; Nancy, France M. Nespolo 22­23 Jun SW Struct. Biol. Consortium Meet.; Cardiff, UK E. Garman/M. Bochtler 23­25 Jun BIMR 2010 Summer School; Hamilton, ON, Canada H. Dabkowska 24­26 Jun 52nd Meet. Polish Crystallogr. Soc.; Wroclaw, Poland U. Rychlewska 25 Jun­2 Jul FEBS Adv. Meth. in Prot. Cryst.; N. Hrady, Czech Rep. H. Einspahr

32 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Date Meeting Helpers 28 Jun­2 Jul Comb. Anal. X­ray and Neutron Scattering; Caen, France D. Chateigner 30 Jun­3 Jul MISCA II; Oviedo, Spain P. Spadon 5­8 Jul MOLMAT2010; Montpellier, France K. Törnroos 7­10 Jul AFC 2010; Strasbourg, France C. Lecomte/J.­C. Daran/L. Brelot 11­16 Jul Electron Distrib. & Chem. Bond.; South Hadley, MA, USA A. Pinkerton 11­16 Jul ILCC2010; Kraków, Poland W. Lasocha via U. Rychlewska 18­23 Jul Diffraction Methods in Structural Biology; Lewiston, ME, USA E. Garman/A. Leslie 24­29 Jul ACA Annual Meeting; Chicago, IL, USA IUCr stand 1­7 Aug Intl Summer School on Cryst. Growth ISSCG­14; Dalian, China H. Dabkowska/M. Wang 2­6 Aug 59th Annual Denver X­ray Conference; Denver, CO, USA J. Kaduk/Wiley 2­6 Aug X­ray Science in the 21st Century; Santa Barbara, CA, USA K. Kantardjieff 8­12 Aug 3rd K.H. Kuo Sum. Sch. of EM & Crystallogr.; Beijing, China Da­Neng Wang/Fei Sun 8­13 Aug Intl Conference on Crystal Growth ICCG­16; Beijing, China H. Dabkowska/J. Wang 22­26 Aug ACS Fall 2010 Natl Meeting & Exposition; Boston, MA, USA L. Falvello/Wiley 23­27 Aug FEL 2010; Malmö, Sweden S. Svensson 27­29 Aug MaThCryst Sat. Conference of ECM26; Darmstadt, Germany M. Nespolo 29 Aug­2 Sep ECM26; Darmstadt, Germany IUCr stand 3­4 Sep ECM Sat. Workshop on High­Pres. Crystallogr.; Darmstadt, Ger. E. Boldyreva 5­10 Sep BCA/CCP4 Summer School XV; Oxford, UK E. Garman 6­10 Sep 12th Annual YUCOMAT Conf.; Herceg Novi, Montenegro D. Radanovic via U. Rychlewska 8­11 Sep 5th Central Eur. Conf. Chem. towards Biol.; Primosten, Croatia B. Bertosa via B. Kojic­Prodic 12­16 Sep ICCBM13; Dublin, Ireland N. Chayen/H. Einspahr/IUCr stand 15­17 Sep ILL 2020 Vision; Grenoble, France M.T. Fernandez­Diaz 17 Sep Annual Meet. Swiss Crystallogr. Soc.; Geneva, Switzerland R. Cerny via A. Linden 19­22 Sep 88th Annu. Meet. German Mineral. Soc.; Münster, Germany P. Paufler 19­23 Sep Structure Under Extreme Conditions; Gatlinburg, TN, USA C. Tulk 20­22 Sep 17th Bruker Users’ Group Meetings 2010; Karlsruhe, Germany E. Garman 20­23 Sep XTOP2010; Warwick, UK P. Thomas 21­24 Sep SRI2010; Argonne, IL, USA L. Berman 23­25 Sep HEC 13; Schöneck/Vogtland, Germany N. Straeter/M. Weiss 26 Sep­2 Oct International School on Aperiodic Crystals; Carqueiranne, France G. Chapuis/M. de Boissieu 27 Sep­2 Oct HSC12; Grenoble, France M.T. Fernandez­Diaz 4­10 Oct Fullerene Silver Anniversary Symposium; Crete, Greece M. Olmstead 9­16 Oct BioCrys 2010; Oeiras, Portugal M.A. Carrondo 11­14 Oct IXS2010; Grenoble, France C. Dallera/M. Krisch 13­16 Oct Murnau Conference on Structural Biology; Murnau, Germany M. Weiss 18­20 Oct Basic Rietveld Refinement & Indexing; Newtown Square, PA, USA J. Kaduk 21­22 Oct Adv. Rietveld Refinement & Indexing; Newtown Square, PA, USA J. Kaduk 22­23 Oct SENSE 2010; Grenoble, France M.T. Fernandez­Diaz 31 Oct­3 Nov AsCA2010; Busan, South Korea S.W. Suh/J. Simpson/IUCr stand 7­10 Nov SR in Art & Archaeology; Amsterdam, The Netherlands E. Dooryhée 9­10 Nov Advances in Protein Crystallography; Florence, Italy Arrangement with organizers 14­18 Nov 3rd International Congress on Ceramics; Osaka, Japan H. Uekusa 15­18 Nov Eastern Analytical Symposium; Somerset, NJ, USA Wiley 15­19 Nov SARX 2010; Puebla, Mexico J. Kaduk/S. Bernes/J. Martinez 17 Nov BCA CCG Autumn Meeting 2010; Edinburgh, UK A. Blake/S. Parsons 18­19 Nov Italian Crystal Growth 2010; Parma, Italy A. Zappettini 23­26 Nov 1st North African Crystallographic Conf.; Casablanca, Morocco A. Thalal/Sine Larsen 29 Nov­3 Dec Intl School on Mathematical Crystallography; Montevideo, M. Nespolo Uruguay 29 Nov­3 Dec MRS Fall Meeting; Boston, MA, USA IUCr stand 3­5 Dec CrSJ Annual Meeting; Osaka, Japan H. Uekusa 13­14 Dec SPEM2010; Trieste, Italy A. Lausi/I. Ozen 14­15 Dec SESTRE; Trieste, Italy A. Lausi/I. Ozen 14­16 Dec Condensed Matter and Mater. Phys. (CMMP10); Coventry, UK Wiley 15­20 Dec Pacifichem 2010; Honolulu, HI, USA K. Asakura/Yang Song 16­17 Dec European XFEL workshop; Trieste, Italy A. Lausi/I. Ozen

Meetings and helpers ­ 2011

Date Meeting Helpers 11­12 Jan Workshop in Biol. and Chem. Crystallography; Manchester, UK J. Helliwell 12­14 Jan BILL2011; Grenoble, France M.T. Fernandez­Diaz 24 Jan­3 Feb FullProf School­2011; Grenoble/Allevard, France M.T. Fernandez­Diaz 6­11 Feb AXAA2011; Sydney, Australia D. Chateigner/I. Madsen 7­10 Feb ESRF Users' Meeting & Associated Workshops; Grenoble, France M.T. Fernandez­Diaz 13­16 Feb XXII Croatian Meet. of Chemists and Chem. Eng.; Zagreb, Croatia K. Molcanov via B. Kojic­Prodic 16­18 Feb nano tech 2011; Tokyo, Japan T. Ohta 23­25 Feb NASCES11; Tokai, Japan H. Uekusa 27 Feb­3 Mar TMS 2011; San Diego, CA, USA G. Ice 27 Feb­30 Mar HERCULES2011; Grenoble, France M.T. Fernandez­Diaz

33 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Date Meeting Helpers 14­18 Mar GPCCG 2011; Frankfurt/Oder, Germany and Słubice, Poland H. Dabkowska/E. Talik 14­18 Mar ICDD 2011 Spring Meetings; Newtown Square, PA, USA J. Kaduk 20­23 Mar WCPCW20; Monterey, CA, USA H. Einspahr/IUCr stand 26 Mar­3 Apr 13th Intensive Teaching School in X­ray Struct. Anal.; Durham, UK A. Goeta 27­31 Mar 241st ACS National Meeting & Exposition; Anaheim, CA, USA K. Kantardjieff 27­31 Mar Humboldt Kolleg ­ Intl Conference on Physics; La Plata, Argentina A.F. Craievich 3­8 Apr RapiData 2011; Brookhaven, NY, USA R. Sweet 7­8 Apr Protein Structure and Drug Discovery; San Diego, CA, USA K. Kantardjieff 11­14 Apr BCA Spring Meeting; Keele, UK IUCr stand 25­29 Apr MRS Spring Meeting; San Francisco, CA, USA Wiley 26­29 Apr Protein Crystallography Workshop; Nakhon Ratchasima, Thailand T. Bergfors/C. Songsiriritthigul 27­30 Apr Crystal­27; Rotorua, New Zealand E.N. Baker 2­4 May HSC Industry; Grenoble, France M.T. Fernandez­Diaz 2­6 May Protein Characterisation and Crystn Course; Helsinki, Finland J. Newman/A. Goldman 2­6 May ICDD XRF Clinic; Newtown Square, PA, USA D. Flaherty 9­13 May E­MRS Spring Meeting/Symposium M; Nice, France D. Chateigner/Wiley 10­14 May ICSG 2011; Toronto, ON, Canada T. Terwilliger 12 May Tools and Topics in Protein Crystallization; Uppsala, Sweden T. Bergfors 14­16 May CRAC4; Khenchela, Algeria C. Lecomte 15­22 May ESI 2011; Grenoble, France M.T. Fernandez­Diaz 16­19 May PPXRD­10; Lyon, France S. Billinge 16­20 May SANS/SAXS from Proteins in Solution; Grenoble, France M.T. Fernandez­Diaz 22­27 May XI ICFPAM; Pretoria, S. Africa A.F. Craievich 22­27 May ISBC; Granada, Spain H. Einspahr/J.M. Garcia­Ruiz/IUCr stand 23­27 May SMARTER 2; Aveiro, Portugal J. Rocha 28 May­2 Jun 2011 ACA Meeting; New Orleans, LA, USA IUCr stand 1­4 Jun 2011 N. American Solid State Chem. Conference; Hamilton, ON, Canada H. Dabkowska 2­12 Jun Electron Crystallography; Erice, Italy C. Gilmore 2­12 Jun The Power of Powder Diffraction; Erice, Italy C. Gilmore 6­7 Jun Solving Structures and Publishing Results; Lahore, Pakistan M. Parvez 6­10 Jun Fundamentals of X­ray Powder Diff.; Newtown Square, PA, USA D. Flaherty 11­25 Jun Natl School on Neutron and X­ray Scattering; Oak Ridge, TN, USA G. Ice 13­17 Jun Adv. Methods in X­ray Powder Diff.; Newtown Square, PA, USA D. Flaherty 13­17 Jun Resonant Elastic X­ray Scattering in Cond. Matter; Aussois, France J.­P. Simon 13­26 Jun Zurich School of Crystallography 2011; Zurich, Switzerland A. Linden 15­19 Jun 20th Croatian­Slovenian Crystallographic Meeting; Baska, Croatia K. Molcanov via B. Kojic­Prodic 19­24 Jun Crystallography for Chemists; Pomona, CA, USA K. Kantardjieff 19­24 Jun CCXRDS; St Petersburg, Russia M. Krzhizhanovskaya 21­24 Jun 12th Tetrahedron Symposium; Sitges, Spain Wiley 26­30 Jun ICCOSS XX; Bangalore, India T.N. Guru Row/G. Desiraju/IUCr stand 26­30 Jun 5th Intl Workshop on Crystal Growth Technology; Berlin, Germany S. Ganschow 27­28 Jun XDL 2011 Workshop 5; Ithaca, NY, USA G. Ice 27­29 Jun NUFO Annual Meeting; Menlo Park, CA, USA K. Kantardjieff 30 Jun­1 Jul ELA, including Adv. in Protein Crystallography; Hamburg, N. Chayen/F. Frolow Germany Early Jul Workshop; Nanjing, China P. Mueller 4­7 Jul 10th Intl Conf. on Materials Chemistry (MC10); Manchester, UK Wiley 4­8 Jul AIC International School 2011; Camerino, Italy A. Bacchi/M. Milanesio/G. Giuli 4­8 Jul Combined Anal. Using X­ray and Neutron Scattering; Caen, France D. Chateigner 4­13 Jul HT methods for protein production and crystn; Marseille, France G. Sulzenbacher 7­8 Jul CCDG2011; Norwich, UK Joseph Wright 7­9 Jul DGK­AK1­Workshop; BESSY, Berlin­Adlershof, Germany M. Weiss 17­22 Jul WATOC 2011; Santiago de Compostela, Spain B. Bertosa via B. Kojic­Prodic 18­27 Jul ACA Summer Course ­ Small Mol. Crystallogr.; Indiana, PA, USA J. Kaduk/P. Mueller 25­28 Jul Errors/Pitfalls/Problems Single Cryst. Struct. Anal.; Kiel, Germany C. Näther 29 Jul­4 Aug 46th IUPAC General Assembly; San Juan, Puerto Rico Wiley 1­5 Aug DXC 2011; Colorado Springs, CO, USA J. Kaduk/Wiley 7­11 Aug Microscopy & Microanalysis 2011; Nashville, TN, USA G. Ice 22­29 Aug IUCr2011. XXII Congress and General Assembly; Madrid, Spain IUCr stand 22 Aug IUCr2011 XAFS Tut. for Crystallogr. and Beginners; Madrid, Spain I. Ascone 28 Aug­1 Sep ACS Fall Meeting; Denver, CO, USA Wiley 29 Aug­2 Sep JSAP2011. Jpn Soc. of Appl. Physics ­ Fall Meet.; Yamagata, Japan Wiley 30 Aug­4 Sep International School on Charge Density; Jaca, Spain F. Lahoz 31 Aug­3 Sep ITOn! 2011; Bilbao, Spain IUCr display Sep 19th Bruker­Nonius CCD Users Group Meeting; Madison, WI, USA I. Guzei 7­9 Sep MECA SENS VI; Hamburg, Germany IUCr stand 11­14 Sep ACIN 2011; Namur, Belgium M. Zeller 11­14 Sep RAMC 2011; Le Bischenberg, Strasbourg, France H. Einspahr 12­15 Sep Euromat 2011; Montpellier, France Wiley 16 Sep 2011 Meet. of the Swiss Society for Crystallogr.; Bern, Switzerland A. Linden 19­22 Sep 40th Congress of the Italian Crystallography Assoc.; Siena, Italy A. Bacchi 20­24 Sep Crystals, Minerals and Materials; Salzburg, Austria IUCr stand

34 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Date Meeting Helpers 23 Sep From Elementary Chemical Processes to Complex Biological A. Bacchi Structures for the Benefit of Life and Human Health; Florence, Italy 29 Sep­1 Oct 14th Heart of Europe bio­Crystallography Meeting; Zagan, Poland M. Jaskolski 12­14 Oct ADD 2011; Grenoble, France M.T. Fernandez­Diaz 17­19 Oct Basic Rietveld Refinement & Indexing; Newtown Square, PA, USA D. Flaherty 20­21 Oct Adv. Rietveld Refinement & Indexing; Newtown Square, PA, USA D. Flaherty 22­27 Oct 13th IUBMB Conference; Merida, Yucatan, Mexico Wiley Nov/Dec School on Fundamental Crystallography; Mahdia, Tunisia M. Debbabi 2­6 Nov Workshop on Mathematical Crystallography; Manila, Philippines M. De Las Penas 7­18 Nov 3rd School of the Arg. Crystallography Assoc.; Bariloche, G. Aurelio Argentina 12­25 Nov School of Crystn & Crystallogr. for Latin Am.; Florianopolis, Brazil S. Cuffini 20­24 Nov 1st Asia­Oceania Conference on Neutron Scattering; Tsukuba, Y. Ohashi Japan 21­25 Nov VIII Intl School on Crystallogr. and X­ray Diffraction; Havana, A. Penton Cuba 28 Nov­2 Dec MRS Fall Meeting; Boston, MA, USA IUCr stand 8­9 Dec Q2XAFS2011; Tsukuba, Japan I. Ascone 11­16 Dec Workshop on Crystallogr. at 6th ICAMRS; Victoria Falls, A. El Jazouli Zimbabwe 12­16 Dec MaThCryst Workshop on Crystallographic Software; Tokyo, Japan K. Fujimoto

Meetings and helpers ­ 2012 16­19 Apr BCA Spring Meeting; Loughborough, UK IUCr stand 28 Jul­ 1 Aug ACA Annual Meeting; Boston, MA, USA IUCr stand 7­11 Aug ECM27; Bergen, Norway IUCr stand 26­30 Nov MRS Fall Meeting; Boston, MA, USA IUCr stand 2­6 Dec AsCA2012; Adelaide, Australia IUCr stand

35 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta A agenda Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 15:00­18:00, Sala10

CHAIR: Dieter Schwarzenbach Attendees: Acta A Editors and Co­editors, and any other interested Editors IUCr staff attending: Nicola Ashcroft 1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. The new Section Editor, Professor Steurer will also make a short presentation. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. JOURNAL DEVELOPMENT 2.1. Journal profile Is the current journal profile appropriate? 2.2. Scientific development Are there any scientific areas that are developing that the journal should cover? If yes, should an appointment be made to the Board to cover this area? Does the expertise on the Board cover the aims and scope of the journal well, or are new appointments needed? 2.3. Submissions How can we encourage more high­quality submissions to Section A? Are there any ideas on how an increase in such submissions might be achieved? What sort of papers should we be trying to attract? 2.4. Impact factor Is there any way that the journal impact factor can be kept at a reasonable level once the effect of the Sheldrick paper falls out of the impact­factor calculation? Are there particular categories of paper that should be encouraged/discouraged? Are there particular topics that are more highly cited? Are there particular authors that should be encouraged to write for the journal? 2.5. Lead articles/feature articles What topics should be considered? Who are potential candidate authors? 2.6. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? 2.7. Journal design Are there any items (e.g. mathematical appendices) that can be removed from the print version of the journal? Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there other ways in which the journal design might be improved? Is a print version of the journal still needed?

3. SPECIAL ISSUES How successful have special issues been? Are there topics on which special issues should be commissioned? How can we ensure good editors for special issues? Should virtual special issues be considered? If yes, what topics should they cover?

36 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

4. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised. Co­editors sometimes have difficulties in finding good referees for Section A papers. This is an opportunity to discuss ideas on how to find good referees.

5. JOURNAL PROMOTION AND SPONSORSHIP 5.1. Marketing leaflet The Journals Working Group would like comments on the leaflet promoting Section A. Is there additional information that might be included in the leaflet or other promotions? 5.2. In what other ways can Section A be promoted? 5.3. How can advertising/sponsorship revenues be increased?

6. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors.

7. FIGURES AND SCHEMES 7.1. Figure guidelines A set of guidelines for authors on the preparation of figures is available at http://journals.iucr.org/a/services/help/artwork/guide.html. Are there any additional ideas that could be included in these guidelines? 7.2. Enhanced figures Authors can submit enhanced figures to IUCr Journals using a Jmol toolkit provided on the web pages of the journal at http://submission.iucr.org/jtkt. Do editors understand how to handle enhanced figures? 7.3. Use of colour Should the Notes for Authors be made stricter on the use of colour? Should colour only be allowed online?

8. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

37 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX A ­ Information on Section A Numbers at a glance ­ Acta Crystallographica Section A

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 495 >3900 376 627491 54.33 1 of 25

Journal profile Acta Crystallographica Section A: Foundations of Crystallography covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X­rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non­periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge­density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.

Triennial report Acta Crystallographica Section A Section A has continued to publish six issues per year. Among these, there were two full and one partial special issues: (a) A 271 page celebration issue "Crystallography across the sciences 2" on the occasion of the 60th anniversary of IUCr, containing 24 feature articles, was edited by Henk Schenk and published in January 2008. It contains several very well cited articles. (b) A 148­page issue "Dynamical structural science", containing 14 research papers on time­resolved crystallography, was edited by Eric Collet and published in March 2010. (c) Five research papers on "Structural transitions in solids" comprising 53 pages were edited by Stefano Leoni and published in September 2010. In addition to the special issues, Section A published two Lead Articles (28 pages on "tilings and nets" in 2009, and 33 pages on "mode crystallography" in 2010) and two historical Feature Articles (on "IUCr Journals" in 2009 and on the "ECC and the ECMs" in 2010). In the following, numbers always refer to the three years 2008, 2009 and 2010, respectively. The total number of pages published was 702, 548 and 724. Of these, 677, 455 and 674 pages were devoted to 66, 43 and 68 scientific articles (Research Papers, and Lead and Feature Articles) and to 6, 5 and 3 Short Communications. The number of submitted Research Papers, 42, 41 and 47, remained roughly constant, but the total number of scientific papers and pages is larger than in the period 2005­2007. There were no very slim issues. The shrinking of Section A has thus stopped, and this trend is not only due to the special issues (there were also special issues in the previous triennial period). The average length of scientific articles remains at about 10 pages (10.0, 10.3, 9.8). Publication times (5.3, 5.0, 5.7 months) in the current triennium have increased to an average of about 5.3 months compared with 5.1 months in the previous triennium. Refereeing and deciding on acceptance take about 3.7 months which seems to be rather long. However, finding willing referees for certain submissions is not always easy, some referees do not respond and others ask for significant extensions of deadlines. Important revisions sometimes demand a major effort of authors. Rejection and withdrawal rates remained high at 33, 39 and 39%. The geographical distribution of the origins of the articles (counted as integral and half­integral numbers) is remarkably stable with 60% for Europe, 23% for the Americas and 17% for Asia­Australia. The impact factors of 2.4 in 2007 and 2.1 in 2008 are somewhat higher than in previous years, but a record value of 49.9 was attained in 2009 due a single publication as explained in the editorial of November 2010. The journal also published 642 pages of abstracts for the XXI IUCr congress, 345 pages for ECM25 and 320 pages for ECM26. Section A covers all topics within crystallography which may be defined as the science of the structure of matter at atomic resolution. The contents of the papers are diverse.The topics may be grouped somewhat arbitrarily into three categories: (i) structure determination with any radiation (phasing, refinement, charge density, aperiodic structures); (ii) structure properties (group theory, tensorial properties, crystal chemistry, topology); (iii) other forms of matter (diffraction physics, diffuse scattering, nano science, time­resolved studies, single­particle studies). These categories are on average of about equal importance, even though percentages vary from year to year. A few years ago, it seemed that electron diffraction was disappearing from Section A, but this trend has reversed with submissions belonging to the categories (i) and (ii). Neutron diffraction is nearly absent. There is continued submission of manuscripts of

38 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 macromolecular interest. Some referees would like to see all publications on macromolecular phasing methods in Section D while others applaud the choice of Section A. Authors now use the electronic submission system almost exclusively. Some referees ask to receive the manuscript directly from, and send the report directly to, the Co­editor. Since Section A Co­editors handle relatively few but often rather long and difficult manuscripts, each of which presents its own characteristics and problems, the handling through Chester does not seem to facilitate operations as much as for other Sections. The electronic system works well enough for all operations a submission might require, but a direct contact with the author is easier when there is no appropriate form letter available. The success of Section A is due to the combined efforts of many persons. The collaboration with the Editorial Office in Chester is extremely good, always efficient with very fast and competent answers to all questions. I thank in particular Sue Barnes and Nicola Ashcroft for their competent work and friendly communication. I also thank all the Co­editors, many of whom will retire in 2011, for their often difficult work and decisions. And I thank their successors for their willingness to carry on. D. Schwarzenbach, Editor

Recent and forthcoming special issues • Abstracts of IUCrXXI, Osaka (autumn 2008) • Abstracts of ECM25, Istanbul (autumn 2009) • Dynamical Structural Science (March 2010) • Structural Transitions in Solids (September 2010) • Abstracts of ECM26 Darmstadt (autumn 2010) • Abstracts of IUCrXXII Madrid (autumn 2011) • Joint von Laue Special Issue with Z. Krist. (January 2012)

Acta Crystallographica Section A ­ papers submitted (1996­2011)

Acta Crystallographica Section A ­ papers accepted (1996­2011)

39 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Feature and lead articles published in Acta Crystallographica Section A

Vol. Part First ISI Authors Title page citation

2008 64 1 1 20 Steurer, W., Deloudi, S. Fascinating quasicrystals 64 1 12 26 Niimura, N., Bau, R. Neutron protein crystallography: beyond the folding structure of biological macromolecules 64 1 23 5 Welberry, T.R., Goossens, D.J. The interpretation and analysis of diffuse scattering using Monte Carlo simulation methods 64 1 33 6 Sayre, D. Report on a project on three­dimensional imaging of the biological cell by single­particle X­ray diffraction 64 1 36 1 Shapiro, D.A. Report on a project on three­dimensional imaging of the biological cell by single­particle X­ray diffraction. Addendum 64 1 38 2 Strickland, P.R., McMahon, B. Crystallographic publishing in the electronic age 64 1 52 44 David, W.I.F., Shankland, K. Structure determination from powder diffraction data 64 1 65 2 Cranswick, L.M.D. Busting out of crystallography's Sisyphean prison: from pencil and paper to structure solving at the press of a button: past, present and future of crystallographic software development, maintenance and distribution 64 1 88 32 Berman, H.M. The Protein Data Bank: a historical perspective 64 1 96 3 Nespolo, M. Does mathematical crystallography still have a role in the XXI century? 64 1 112 9868 Sheldrick, G.M. A short history of SHELX 64 1 123 32 Oszlanyi, G., Suto, A. The charge flipping algorithm 64 1 135 14 Katrusiak, A. High­pressure crystallography 64 1 149 20 Zou, X.D., Hovmoller, S. Electron crystallography: imaging and single­crystal diffraction from powders 64 1 161 0 Giustetto, R., Chiari, G., An easy non­invasive X­ray diffraction method to determine the Compagnoni, R. composition of Na­pyroxenes from high­density `greenstone' implements 64 1 169 15 Margiolaki, I., Wright, J.P. Powder crystallography on macromolecules 64 1 181 4 Stuhrmann, H.B. Small­angle scattering and its interplay with crystallography, contrast variation in SAXS and SANS 64 1 192 24 Pandey, D., Singh, A.K., Baik, S. Stability of ferroic phases in the highly piezoelectric Pb(ZrxTi1­ x)O3 ceramics 64 1 204 0 Bartlam, M., Xue, X., Rao, Z. The search for a structural basis for therapeutic intervention against the SARS coronavirus 64 1 214 0 Cranswick, L.M.D., Bisson, W., Nexus, crystallographic computing all around the world Cockcroft, J.K. 64 1 218 25 Boldyreva, E.V. High­pressure diffraction studies of molecular organic solids. A personal view 64 1 232 9 Takata, M. The MEM/Rietveld method with nano­applications ­ accurate charge­density studies of nano­structured materials by synchrotron­ radiation powder diffraction 64 1 246 3 Derewenda, Z.S. On wine, chirality and crystallography 64 1 259 6 Cole, J.M. Photocrystallography

2009 65 2 81 7 Ramsden, S.J., Robins, V., Hyde, S.T. Three­dimensional Euclidean nets from two­dimensional hyperbolic tilings: kaleidoscopic examples 65 3 167 0 Authier, A. 60 years of IUCr journals

2010 66 1 1 0 Authier, A. The birth of the European Crystallographic Committee (ECC) and of the European Crystallographic Meetings (ECMs)

40 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Vol. Part First ISI Authors Title page citation 66 5 558 2 Perez­Mato, J.M., Orobengoa, D., Mode crystallography of distorted structures Aroyo, M.I.

Acta Crystallographica Section A ­ journals citing

Cited Year

Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 14394 21 5966 125 121 138 150 189 105 110 71 7398

0.41 ACTA CRYSTALLOGR E 4888 0 4094 2 4 0 0 2 0 0 0 786 INT TBLS CRYST 479 0 1 0 2 0 5 2 5 2 1 461 0.78 ACTA CRYSTALLOGR C 419 0 308 1 3 0 1 2 0 0 0 104 4.66 INORG CHEM 351 0 93 5 1 1 8 11 3 4 2 223 4.08 DALTON T 321 0 102 11 2 2 0 5 1 1 0 197 ALL OTHERS (289) 289 0 19 2 12 11 3 5 4 4 1 228 3.48 PHYS REV B 222 2 11 1 8 11 8 1 2 6 2 170 4.2 ORGANOMETALLICS 213 0 82 0 0 1 1 1 0 0 0 128 3.02 J APPL CRYSTALLOGR 192 1 20 4 3 5 4 1 11 11 1 131 2.26 ACTA CRYSTALLOGR D 183 0 30 2 1 1 4 1 4 0 2 138 49.93 ACTA CRYSTALLOGR A 181 5 12 11 12 13 10 7 0 7 5 99 2.21 POLYHEDRON 170 0 64 1 1 0 1 2 0 0 0 101 5.38 CHEM­EUR J 169 0 50 7 1 1 4 9 2 3 1 91 1.8 ACTA CRYSTALLOGR B 168 1 44 4 2 4 4 10 2 6 5 86 8.58 J AM CHEM SOC 166 0 36 4 2 2 3 5 4 3 5 102 2.32 INORG CHIM ACTA 161 0 37 1 3 0 0 1 0 0 0 119 2.94 EUR J INORG CHEM 161 0 66 0 2 0 0 3 0 0 0 90 2.34 J SOLID STATE CHEM 136 0 24 3 2 0 1 5 2 1 1 97 1.55 J MOL STRUCT 130 0 48 0 0 0 1 3 0 0 0 78 1.23 Z ANORG ALLG CHEM 130 0 51 0 0 1 1 1 0 0 2 74

Acta Crystallographica Section A ­ citation report by issue

Special issues are shaded. Issues containing abstracts only are denoted a1.

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1a 0 24 423.4 1 0 7 2 1 0 11 0.7 2 0 11 5.1 2 0 8 2.4 2b 0 15 1.7 3 0 9 5.8 3 0 9 3.4 3 0 15 0.7 4 0 8 4.9 4 0 10 2.1 4 0 9 0 5 0 10 2.5 5 0 6 1.7 5c 0 12 0.4 6 0 10 1.2 6 0 8 0.9 6 0 14 0.2 a1 0 0 0 a1 0 0 0 a1 0 0 0 (a) Crystallography across the sciences, 2; (b) Dynamical Structural Science; (c) Structural Transitions in Solids.

41 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section A ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered research papers 42 42 0 4.3 41 41 0 2.1 66 66 0 0.7 short 6 6 0 0.3 5 5 0 1.8 3 3 0 0.7 communications lead articles 0 0 0 0 1 1 0 7 1 1 0 2 feature articles 24 24 0 423.4 1 1 0 0 1 1 0 0 book reviews 5 0 5 0 3 0 3 0 1 0 1 0 books received 1 0 1 0 0 0 0 0 0 0 0 0 editorial 0 0 0 0 0 0 0 0 3 3 0 1 issue preface 1 0 1 0 0 0 0 0 0 0 0 0 international union 3 0 3 0 5 0 5 0 4 0 4 0 of crystallography obituaries 0 0 0 0 0 0 0 0 2 2 0 0 abstract 2059 0 2059 0 735 0 735 0 734 0 734 0

Acta Crystallographica Section A ­ highly cited papers (2000­2011)

Year Volume Part First ISI Authors Title page citations 2008 64 1 112 11149 Sheldrick, G.M. A short history of SHELX 2003 59 3 228 310 Otwinowski, Z.; Borek, D.; Multiparametric scaling of diffraction intensities Majewski, W.; et al. 2004 60 2 134 145 Oszlanyi, G.; Suto, A. Ab initio structure solution by charge flipping 2002 58 2 190 129 Scardi, P.; Leoni, M. Whole powder pattern modelling 2003 59 1 22 120 Friedrichs, O.D.; O'Keeffe, Three­periodic nets and tilings: regular and quasiregular nets M.; Yaghi, O.M. 2000 56 4 332 98 Volkov, A.; Abramov, Y.; On the origin of topological differences between experimental and Coppens, P.; et al. theoretical crystal charge densities 2000 56 3 252 88 Volkov, A.; Gatti, C.; Evaluation of net atomic charges and atomic and molecular Abramov, Y.; et al. electrostatic moments through topological analysis of the experimental charge density 2002 58 2 133 87 Kim, C.D.; Pillet, S.; Wu, Excited­state structure by time­resolved X­ray diffraction G.; et al. 2001 57 5 604 68 Scardi, P.; Leoni, M. Diffraction line profiles from polydisperse crystalline systems 2005 61 1 147 65 Oszlanyi, G.; Suto, A. Ab initio structure solution by charge flipping. II. Use of weak reflections 2006 62 2 115 54 Aroyo, M.I.; Kirov, A.; Bilbao crystallographic server. II. Representations of Capillas, C.; et al. crystallographic point groups and space groups 2001 57 5 576 54 Takakura, H.; Yamamoto, The structure of a decagonal Al72Ni20Co8 quasicrystal A.; Tsai, A.P. 2001 57 3 272 54 Volkov, A.; Abramov, Y.A.; Density­optimized radial exponents for X­ray charge­density Coppens, P. refinement from ab initio crystal calculations 2006 62 4 248 50 Thibault, P.; Elser, V.; Reconstruction of a yeast cell from X­ray diffraction data Jacobsen, C.; et al. 2005 61 1 93 50 Howard, C.J.; Stokes, H.T. Structures and phase transitions in perovskites ­ a group­ theoretical approach 2001 57 1 47 50 Markvardsen, A.J.; David, A probabilistic approach to space­group determination from W.I.F.; Johnson, J.C.; et al. powder diffraction data

42 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2008 64 1 52 49 David, W.I.F.; Shankland, K. Structure determination from powder diffraction data 2003 59 6 515 48 Friedrichs, O.D.; O'Keeffe, Three­periodic nets and tilings: semiregular nets M.O.; Yaghi, O.M. 2003 59 4 351 47 Delgado­Friedrichs, O.; Identification of and symmetry computation for crystal nets O'Keeffe, M. 2003 59 5 459 44 van Smaalen, S.; Palatinus, The maximum­entropy method in superspace L.; Schneider, M.

Acta Crystallographica Section A ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 1 0 112 feature articles 11149 Sheldrick, G.M. A short history of SHELX 1 0 52 feature articles 49 David, W.I.F., Shankland, K. Structure determination from powder diffraction data 1 0 88 feature articles 32 Berman, H.M. The Protein Data Bank: a historical perspective 1 0 123 feature articles 32 Oszlanyi, G., Suto, A. The charge flipping algorithm 1 0 12 feature articles 26 Niimura, N., Bau, R. Neutron protein crystallography: beyond the folding structure of biological macromolecules 1 0 218 feature articles 25 Boldyreva, E.V. High­pressure diffraction studies of molecular organic solids. A personal view 1 0 192 feature articles 24 Pandey, D., Singh, A.K., Baik, S. Stability of ferroic phases in the highly piezoelectric Pb(ZrxTi1­x)O3 ceramics 1 0 149 feature articles 20 Zou, X.D., Hovmoller, S. Electron crystallography: imaging and single­crystal diffraction from powders 1 0 1 feature articles 20 Steurer, W., Deloudi, S. Fascinating quasicrystals 4 0 465 research papers 17 Munshi, P., Madsen, A.O., Estimated H­atom anisotropic displacement Spackman, M.A., Larsen, S., Destro, parameters: a comparison between different methods R. and with neutron diffraction results 1 0 169 feature articles 15 Margiolaki, I., Wright, J.P. Powder crystallography on macromolecules

Acta Crystallographica Section A ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 3 0 202 research papers 17 Blatov, V.A., Proserpio, D.M. Topological relations between three­periodic nets. II. Binodal nets 4 0 300 research papers 8 Hoser, A.A., Dominiak, P.M., Towards the best model for H atoms in experimental Wozniak, K. charge­density refinement 2 0 81 lead articles 7 Ramsden, S.J., Robins, V., Hyde, Three­dimensional Euclidean nets from two­ S.T. dimensional hyperbolic tilings: kaleidoscopic examples 3 0 232 research papers 7 Farrow, C.L., Billinge, S.J.L. Relationship between the atomic pair distribution function and small­angle scattering: implications for modeling of nanoparticles 1 0 5 research papers 6 Schowalter, M., Rosenauer, A., Computation and parametrization of the temperature Titantah, J.T., Lamoen, D. dependence of Debye­Waller factors for group IV, III­V and II­VI semiconductors 5 0 371 research papers 6 Flack, H.D. Louis Pasteur's discovery of molecular chirality and spontaneous resolution in 1848, together with a complete review of his crystallographic and chemical work 6 0 490 research papers 5 Bak, J.M., Dominiak, P.M., Wilson, Experimental charge­density study of paracetamol ­ C.C., Wozniak, K. multipole refinement in the presence of a disordered methyl group 1 0 46 short 4 Stribeck, N. On the determination of fiber tilt angles in fiber communications diffraction

43 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 4 0 253 research papers 4 Hirano, K., Fukamachi, T., Formation of interference fringes in the Bragg­ Yoshizawa, M., Negishi, R., Hirano, (Bragg)m­Laue mode K., Kawamura, T. 2 0 109 research papers 4 Martinez­Garcia, J., Leoni, M., A general approach for determining the diffraction Scardi, P. contrast factor of straight­line dislocations 4 0 322 short 3 Shmueli, U., Flack, H.D. Concise intensity statistics of Friedel opposites and communications classification of the reflections 2 0 120 research papers 3 Eggeman, A., White, T., Midgley, P. Symmetry­modified charge flipping 1 0 28 research papers 3 Spence, J.C.H. Two­wavelength inversion of multiply scattered soft X­ray intensities to charge density

Acta Crystallographica Section A ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 2 0 179 research papers 5 Coppens, P., Benedict, J., Time­resolved synchrotron diffraction and Messerschmidt, M., Novozhilova, I., theoretical studies of very short­lived photo­induced Graber, T., Chen, Y.­S., Vorontsov, molecular species I., Scheins, S., Zheng, S.­L. 2 0 137 research papers 4 Miller, R.J.D., Ernstorfer, R., Harb, `Making the molecular movie': first frames M., Gao, M., Hebeisen, C.T., Jean­ Ruel, H., Lu, C., Moriena, G., Sciaini, G. 1 0 32 research papers 3 Saldin, D.K., Shneerson, V.L., Reconstruction from a single diffraction pattern of Starodub, D., Spence, J.C.H. azimuthally projected electron density of molecules aligned parallel to a single axis 2 0 168 research papers 3 Elsaesser, T., Woerner, M. Photoinduced structural dynamics of polar solids studied by femtosecond X­ray diffraction 2 0 189 research papers 3 Cailleau, H., Lorenc, M., Guerin, L., Structural dynamics of photoinduced molecular Servol, M., Collet, E., Buron­Le switching in the solid state Cointe, M. 2 0 133 editorial 3 Collet, E. Dynamical structural science 5 0 626 short 2 Coppens, P., Kaminski, R., On R factors for dynamic structure crystallography communications Schmokel, M.S. 2 0 270 research papers 2 Kim, J., Kim, K.H., Lee, J.H., Ihee, Ultrafast X­ray diffraction in liquid, solution and H. gas: present status and future prospects 2 0 207 research papers 2 Westenhoff, S., Nazarenko, E., Time­resolved structural studies of protein reaction Malmerberg, E., Davidsson, J., dynamics: a smorgasbord of X­ray approaches Katona, G., Neutze, R. 5 0 558 lead articles 2 Perez­Mato, J.M., Orobengoa, D., Mode crystallography of distorted structures Aroyo, M.I. 3 0 301 research papers 2 Janner, A. Form, symmetry and packing of biomacromolecules. I. Concepts and tutorial examples 3 0 312 research papers 2 Janner, A. Form, symmetry and packing of biomacromolecules. II. Serotypes of human rhinovirus

Acta Crystallographica Section A ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 48429 PDF downloads in 2010 = 579062 Total downloads in 2010 = 627491

Volume Issue First page Paper category Total Authors Title downloads 64 1 112 feature articles 3826 Sheldrick, G.M. A short history of SHELX 32 5 751 research papers 1423 Shannon, R.D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

44 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Volume Issue First page Paper category Total Authors Title downloads 66 1 98 international union 892 Dacombe, M. Report of the Executive Committee of crystallography for 2008 66 1 128 international union 753 IUCr Editorial Office Notes for authors 2010 of crystallography 64 1 88 feature articles 727 Berman, H.M. The Protein Data Bank: a historical perspective 64 1 246 feature articles 594 Derewenda, Z.S. On wine, chirality and crystallography 65 5 390 international union 565 IUCr International Union of of crystallography Crystallography Twenty­First General Assembly and International Congress of Crystallography, Osaka, Japan, 23­31 August 2008 64 1 65 feature articles 494 Cranswick, L.M.D. Busting out of crystallography's Sisyphean prison: from pencil and paper to structure solving at the press of a button: past, present and future of crystallographic software development, maintenance and distribution 64 1 52 feature articles 470 David, W.I.F. and Shankland, K. Structure determination from powder diffraction data 66 2 198 research papers 437 Schmidt, M., Graber, T., Henning, Five­dimensional crystallography R. and Srajer, V.

45 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta B/C/E agenda Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 09:00­11:00, Auditorio02 (Editors are encouraged to join the Acta B or Acta C/E meeting after this meeting) CHAIR: Carol Brock Attendees: Acta B/C/E Editors and Co­editors, and any other interested Editors IUCr staff attending: Jill Bradshaw, Sean Conway, Gillian Holmes

1. GENERAL This item is intended to cover general matters related to Acta B, C and E and to give the Editors or Co­editors the chance to raise important issues related to the journals that are not covered elsewhere in the agenda.

2. VALIDATION 2.1. Talk on validation Tony Linden will give a talk on how to interpret validation information and do an assessment of the technical aspects for the work, including how to run test refinements. 2.2. Discussion of validation This item is intended to allow a short discussion of the pros and cons of validation, as well as consideration of feedback of ideas/wishes, etc. from the recent workshop on Scholarly and Pragmatic Aspects of Crystallographic Publication Practices held at the ACA meeting in New Orleans. 2.3. Grading of checkCIF alerts This item is included to allow a discussion of current "A", "B" and "C" alerts in checkCIF and suggestions for changes in grading.

3. JOURNAL IDENTITY 3.1. Are the identities of Sections B/C/E now distinct? 3.2. Do we and authors clearly understand the distinctions between the journals when submitting papers?

4. PUBLICATION OF DATA There is a Working Group on the publication of data, which consists of the Editors of Sections B, C and E, plus invited members. The aim of the Working Group is advise the Commission on policies related to the publication of data. The Working Group has not been very active in the current triennium, but could possibly become more active if a forum was set up to allow discussions of policy. 4.1. Single­crystal structures An approximate listing of the data published in B/C/E papers is given in the table below. These items have been discussed at previous Commission meetings and there have been no suggestions for changes at this meeting. If Co­ editors think that particular changes should be made, then these can be discussed at the meeting. Data currently published (shaded items in supplementary materials for Section E only)

Crystal data Data collection Refinement Chemical formula Diffractometer Refinement on F2

Mr Radiation source Least­squares matrix Crystal system, space group Monochromator R[F2 > 2σ(F2 )] Hall space group Detector resolution wR(F2 ) Unit­cell lengths T S Mode of intensity measurement and Unit­cell angles No. of reflections scan

46 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

V Absorption correction No. of parameters

Z Tmin, Tmax No. of restraints F(000) No. of measured reflections Primary atom site location

Dx No. of independent reflections Secondary atom site location Radiation type No. of reflections with I > 2σ(I) Hydrogen site location Wavelength Rint H­atom treatment Number of reflections used to measure unit θ w cell max

θ range θmin (Δ/σ)max

μ hkl ranges Δρmax

T Δρmin Crystal habit Extinction correction Crystal colour Extinction coefficient Crystal dimensions Absolute structure Flack parameter

4.2. Powder structures Guidelines on the publication of powder structures are available on the web at http://journals.iucr.org/services/cif/powder.html Are there any additional points that should be included in the guidelines? An approximate listing of the data published in B/C/E powder papers is given in the table below. These items have been discussed at previous Commission meetings and there have been no suggestions for changes at this meeting. If Co­ editors think that particular changes should be made, then these can be discussed at the meeting.

Data currently published (shaded items in supplementary materials for Section E only)

Crystal data Data collection Refinement Chemical formula Diffractometer Refinement on F2

Mr Monochromator Least­squares matrix

Crystal system, space group Specimen mounting Rp

Hall space group Mount mode Rwp

Unit­cell lengths Scan method Rexp Unit­cell angles T S

V 2θmax Wavelength of incident radiation

Z 2θmin Excluded region(s) F(000) Increment in 2θ Profile function Cell special details No. of reflections

Dx No. of parameters Radiation type H­atom treatment T w Specimen form, colour Extinction correction Crystal dimensions Extinction coefficient Specimen preparation cooling rate Preferred orientation correction Specimen preparation pressure Specimen preparation temperature Particle morphology

47 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

4.3. Cell parameter s.u.s Should the IUCr propose a standard practice for reporting cell parameter s.u.s?

5. CO­EDITOR SURVEY Results of the recently conducted survey of B/C/E Co­editors are available at http://journals.iucr.org/services/coeditors/meetings/jcomm/survey/bcesurvey.html This item is included to allow a discussion of some of the points raised by Co­editors that are relevant to B/C/E Co­ editors.

6. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

48 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta B agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 11:30­13:00, Sala11 (Editors are encouraged to join the Acta B/C/E meeting before this meeting)

CHAIR: Carol Brock Attendees: Acta B Editors and Co­editors, and any other interested Editors IUCr staff attending: Jill Bradshaw 1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. JOURNAL DEVELOPMENT 2.1. Journal profile Is the current journal profile appropriate?

2.2. Scientific development Are there any new related scientific areas that are developing that the journal should cover? If yes, should an appointment be made to the Board to cover this area? Does the expertise on the Board cover the aims and scope of the journal well, or are new appointments needed? 2.3. Submissions The number of submissions to the journal has decreased, particularly in the last year. How can we encourage more submissions to Section B? Are there any ideas on how an increase in submissions might be achieved? What sort of papers should we be trying to attract? 2.4. Impact factor Is there any way that the journal impact factor can be increased? Are there particular categories of paper that should be encouraged/discouraged? Are there particular topics that are more highly cited? Are there particular authors that should be encouraged to write for the journal? 2.5. Lead articles/ feature articles What topics should be considered? Who are potential candidate authors? 2.6. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? 2.7. Journal design Are there any items that can be removed from the print version of the journal? Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there other ways in which the journal design might be improved? Is a print version of the journal still needed?

3. SPECIAL ISSUES Are there topics on which special issues should be commissioned? How can we ensure good editors for special issues? Should virtual special issues be considered? If yes, what topics should they cover?

49 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

4. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised.

5. JOURNAL PROMOTION AND SPONSORSHIP 5.1. Marketing leaflet The Journals Working Group would like comments on the leaflet promoting Section B. Is there additional information that might be included in the leaflet or other promotions? 5.2. In what other ways can Section B be promoted? 5.3. How can advertising/sponsorship revenues be increased?

6. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors.

7. FIGURES AND SCHEMES 7.1. Figure guidelines A set of guidelines for authors on the preparation of figures is available at http://journals.iucr.org/b/services/help/artwork/guide.html. Are there any additional ideas that could be included in these guidelines? 7.2. Enhanced figures Authors can submit enhanced figures to IUCr Journals using a Jmol toolkit provided on the web pages of the journal at http://submission.iucr.org/jtkt. Do editors understand how to handle enhanced figures? 7.3. Use of colour Should the Notes for Authors be made stricter on the use of colour? Should colour only be allowed online?

8. POLICY MATTERS 8.1. Experimental table (Table 1) The wording in the Notes for Authors concerning the experimental table is as follows: 'If the number of structures reported is very large, if a single structure is reported as a function of temperature or composition, or if structures already in the literature have been redetermined, the author may request or the editor may require that an abbreviated table be prepared....'. This policy seems to be working well, but comments on the policy are welcomed. 8.2. Incommensurate structures Authors submitting incommensurate modulated structures are asked to consult the checklist given by Chapuis et al. [Acta Cryst. (1997), A53, 95­100].

An approximate listing of the data published in B incommensurate structure papers is given in the table below. Do there need to be changes to the published data?

Data currently published

Crystal data Data collection Refinement

Chemical formula Diffractometer R[F2 > 2σ(F2)]

2 Mr Absorption correction wR(F )

50 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Crystal system, space group Tmin, Tmax S No. of measured, independent and Temperature (K) No. of reflections observed reflections Wave vectors No. of parameters Unit­cell lengths (Å) No. of restraints

Δρ Δρ −3 Unit­cell angles (°) max, min (e Å )

V (Å3) Z Radiation type

µ (mm−1) Crystal size (mm)

8.3. Unusual structure determinations This agenda point is included to allow discussion of journal policy regarding unusual structure determinations. In particular, it would be helpful to discuss what information should be published. 8.3.1. Diffuse scattering 8.4. Author tools Author tools can be used to prepare experimental tables from CIFs for most kinds of studies (including determinations of modulated and composite structures from single­crystal and powder data). The table tools are available within the WORD template (http://journals.iucr.org/services/docxtemplate/ ), the table converter at http://publcif.iucr.org/services/tools or the program publCIF (http://publcif.iucr.org ). Authors regularly do not use the table tool, especially for powder papers/incommensurate structures ­ how can we encourage authors to use the tools? 8.5. Geometry tables This item is intended to give Co­editors the opportunity to discuss the merits of including bond­length, bond­angle and hydrogen­bond tables in the printed journal. 8.6. Supplementary data Co­editors are requested to check CIFs carefully as there have been a number of cases where a fairly minimal CIF has been accepted along with the paper (this is a particular problem for powder papers). Since the submission system now requests that all supplementary data are uploaded at the start of the process there are less problems chasing structure factors but powder data is often still missing at acceptance. 8.7. Previously published structures This item is intended to allow discussion of the circumstances under which previously published structures may be published in the journal. 8.8. Additional information Are there any additional data that authors should routinely supply?

9. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

51 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX B ­ Information on Section B Numbers at a glance ­ Acta Crystallographica Section B

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 492 >3900 375 175999 1.83 10 of 25

Journal profile Acta Crystallographica Section B: Structural Science publishes papers in structural chemistry and solid­state physics in which structure is the primary focus of the work reported. The central themes are the acquisition of structural knowledge from novel experimental observations or from existing data, the correlation of structural knowledge with physico­ chemical and other properties, and the application of this knowledge to solve problems in the structural domain. The journal covers metals and alloys, inorganics and minerals, metal­organics and purely organic compounds. Triennial report Acta Crystallographica Section B During the triennium 2008­2010 Section B of Acta Crystallographica continued to publish articles of very high quality. Some articles compared large numbers of structures; others reported new ways of extracting information from diffraction patterns. Still others reported structures in more detail than seemed possible even a few years ago. The journal continued to publish, as it has since Section C was split off in 1983, six issues per year. There were 91, 90 and 73 articles, and 791, 790 and 706 pages during the three years of the triennium. The numbers for 2008 and 2009 were in line with historical averages, but during June­August 2010 a decline in submitted and accepted articles became apparent and has continued into 2011. Papers came from 41 countries. The one paper not written in English was in German. The average length of a paper has continued to increase. For 2002­2006 the average was 9.1 pages per article but by 2010 the average was 9.8 pages per article. The amount of supplementary material deposited also continued to rise. Some authors submitted CIFs for structures determined at many temperatures, pressures, or degrees of reaction but included only some of the results in the standard table of experimental details. Other authors attached movies, extra and enhanced figures, and spreadsheets to their articles. Many articles in Section B have proved to be of very long­lasting value. Two examples are “Effective ionic radii in oxides and fluorides” (Shannon & Prewitt, 1969) and “Bond­valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database” (Brown & Altermatt, 1985) which were downloaded ca. 300­400 times each in both 2009 and 2010. The much discussed “impact factor” that measures citation rates over a three­year window does not do justice to the continuing importance of the papers published in Section B. The impact factor peaked at 5.4 in 2004 as a result of a special database issue, then dropped to 1.9 in 2005. It rose steadily to 2.3 in 2008 but then dropped to 1.8 in 2009. The reasons for the most recent drop are not yet clear. It seems certain, however, that a careful study of citations over a period longer than three years would give a more accurate and satisfying picture of the journal’s scientific value. The combined rejection/withdrawal rate for the journal remained high at 35, 34 and 40% for the years 2008­2010. While there is a perception that the percentage of papers discussing inorganic structures (i.e., those with primarily ionic or network bonding) is rising, statistics for the years 2002­2010 do not provide convincing support for that idea. Over the last six years the proportions of “inorganic” and “organic” papers have fluctuated but are roughly equal overall. During 2008­10 four Feature Articles were published. One of them (“Significant progress in predicting the crystal structures of small organic molecules ­ a report on the fourth blind test”, Day et al., 2009) topped both the 2009 and 2010 lists of Section B articles most frequently downloaded. The average time from submission to publication has dropped from ca. six months to five, with authors’ revisions accounting for a significant fraction of that time. The submissions system developed in Chester has become very efficient and is easy for all involved (Co­editors, authors and reviewers) to use. We all greatly appreciate the efforts of the Editorial staff to provide solutions to special problems associated with unusual papers. The efforts of reviewers should also be highlighted. Crystallographers seem to be especially generous with their time and expertise, and they often go far beyond expectations in helping authors improve manuscripts. The journal is in their debt. The Editorial staff, and especially Jill Bradshaw, continue to turn accepted manuscripts into attractive, carefully edited journal pages. Jill negotiates tactfully, but firmly, with authors when figures need to be improved, and she has a real flair for doing layouts. The quality of the editing is very high. As a crystallographer wrote to us late in 2010: “I think we can

52 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 take great pride in the quality of Section B.” Since the last IUCr Congress a number of Co­editors retired, or will soon retire, from the editorial board. They include Gervais Chapuis, Doug Dorset and Chick Wilson. During their many years of distinguished service they helped the journal learn how to publish papers describing incommensurate structures, diffuse scattering, powder diffraction and electron diffraction. It has been a privilege and a pleasure to work with them. C.P. Brock, Editor

Acta Crystallographica Section B ­ papers submitted (1996­2011)

Acta Crystallographica Section B ­ papers accepted (1996­2011)

Feature and lead articles published in Acta Crystallographica Section B

Vol. Part First ISI Authors Title page citation

2009 65 2 107 55 Day, G.M., Cooper, T.G., Cruz­Cabeza, A.J., Hejczyk, K.E., Significant progress in predicting the crystal Ammon, H.L., Boerrigter, S.X.M., Tan, J.S., Della Valle, structures of small organic molecules ­ a R.G., Venuti, E., Jose, J., Gadre, S.R., Desiraju, G.R., report on the fourth blind test Thakur, T.S., van Eijck, B.P., Facelli, J.C., Bazterra, V.E., Ferraro, M.B., Hofmann, D.W.M., Neumann, M.A., Leusen, F.J.J., Kendrick, J., Price, S.L., Misquitta, A.J., Karamertzanis, P.G., Welch, G.W.A., Scheraga, H.A., Arnautova, Y.A., Schmidt, M.U., van de Streek, J., Wolf, A.K., Schweizer, B. 65 3 249 4 Wagner, T., Schonleber, A. A non­mathematical introduction to the superspace description of modulated structures 65 3 269 3 Cai, L., Nino, J.C. Complex ceramic structures. I. Weberites

53 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Vol. Part First ISI Authors Title page citation

2010 66 1 1 2 Baikie, T., Pramana, S.S., Ferraris, C., Huang, Y., Kendrick, Polysomatic apatites E., Knight, K., Ahmad, Z., White, T.J.

Acta Crystallographica Section B ­ journals citing

Cited Year

Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 10498 54 103 241 252 191 197 173 1282 158 208 7639

0.41 ACTA CRYSTALLOGR E 497 2 2 18 6 4 11 10 127 2 2 313 0.78 ACTA CRYSTALLOGR C 360 1 10 7 4 3 13 13 131 5 9 164 4.16 CRYST GROWTH DES 339 2 6 6 12 14 10 11 52 12 12 202 4.66 INORG CHEM 336 2 1 4 6 8 7 7 40 5 4 252 ALL OTHERS (279) 279 0 1 5 8 2 7 3 19 4 5 225 3.48 PHYS REV B 267 1 3 7 8 5 4 6 6 9 2 216 2.34 J SOLID STATE CHEM 260 1 4 4 7 3 0 8 0 4 3 226 1.8 ACTA CRYSTALLOGR B 257 17 13 15 11 15 16 9 40 8 9 104 4.18 CRYSTENGCOMM 247 3 6 10 15 13 12 3 57 4 7 117 4.08 DALTON T 238 0 2 7 3 5 4 4 37 4 2 170 1.55 J MOL STRUCT 225 0 2 5 7 2 6 4 42 5 8 144 8.58 J AM CHEM SOC 168 1 2 6 4 4 2 3 15 3 2 126 1.23 Z ANORG ALLG CHEM 162 0 2 3 3 2 0 0 5 2 1 144 5.38 CHEM­EUR J 158 1 2 0 4 5 6 3 20 1 5 111 2.32 INORG CHIM ACTA 151 3 2 0 2 2 3 1 39 2 2 95 2.14 J ALLOY COMPD 141 0 0 2 1 0 1 2 3 2 0 130 2.9 J PHYS CHEM A 141 0 0 1 4 2 4 5 16 3 1 105 2.21 POLYHEDRON 137 0 1 1 3 0 3 0 34 3 5 87 1.01 Z KRISTALLOGR 128 3 4 9 8 3 2 1 17 2 4 75 1.68 SOLID STATE SCI 122 0 1 2 1 2 1 4 1 4 2 104

Acta Crystallographica Section B ­ citation report by issue

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1 0 13 5 1 0 12 2.5 1 0 12 1.2 2 0 14 3.2 2 0 13 7.7 2 0 17 0.2 3 0 18 3.1 3 0 16 3.6 3 0 14 1.4 4 0 14 2.6 4 0 14 1.7 4 0 9 0.2 5 0 13 3.2 5 0 15 1 5 0 8 0.4 6 0 16 2.6 6 0 17 1.4 6 0 0 0

54 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section B ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered research papers 81 81 0 3.2 76 76 0 2.2 71 59 12 0.7 short 5 5 0 5.8 4 4 0 3 0 0 0 0 communications feature articles 0 0 0 0 3 3 0 20.7 1 1 0 2 addenda and errata 2 2 0 1 3 3 0 2 0 0 0 0 book reviews 2 0 2 0 2 0 2 0 0 0 0 0 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography obituaries 0 0 0 0 1 1 0 0 0 0 0 0

Acta Crystallographica Section B ­ highly cited papers (1999­2011)

Year Volume Part First ISI Authors Title page citations 2002 58 3_1 380 5108 Allen, F.H. The Cambridge Structural Database: a quarter of a million crystal structures and rising 2002 58 3_1 389 1347 Bruno, I.J.; Cole, J.C.; New software for searching the Cambridge Structural Database Edgington, P.R.; et al. and visualizing crystal structures 2002 58 3_1 407 291 Allen, F.H.; Motherwell, Applications of the Cambridge Structural Database in organic W.D.S. chemistry and crystal chemistry 2000 56 4 697 257 Lommerse, J.P.M.; A test of crystal structure prediction of small organic molecules Motherwell, W.D.S.; Ammon, H.L.; et al. 2002 58 4 587 223 Chen, Q; Du, G.H.; Zhang, The structure of trititanate nanotubes S.; et al. 2002 58 4 647 216 Motherwell, W.D.S.; Crystal structure prediction of small organic molecules: a second Ammon, H.L.; Dunitz, J.D.; blind test et al. 2005 61 5 511 179 Day, G.M.; Motherwell, A third blind test of crystal structure prediction W.D.S.; Ammon, HL; et al. 2001 57 6 725 149 Lufaso, M.W.; Woodward, Prediction of the crystal structures of perovskites using the P.M. software program SPuDS 2003 59 4 463 143 Howard, C.J.; Kennedy, B.J.; Ordered double perovskites ­ a group­theoretical analysis Woodward, P.M. 2004 60 6 627 131 McKinnon, J.J.; Spackman, Novel tools for visualizing and exploring intermolecular M.A.; Mitchell, A.S. interactions in molecular crystals 2002 58 2 168 127 Jones, G.O.; Thomas, P.A. Investigation of the structure and phase transitions in the novel A­ site substituted distorted perovskite compound Na0.5Bi0.5TiO3 1999 55 6 1044 112 Motherwell, W.D.S.; Visualization and characterization of non­covalent networks in Shields, G.P.; Allen, FH molecular crystals: automated assignment of graph­set descriptors for asymmetric molecules 1999 55 6 1030 93 Grell, J.; Bernstein, J; Graph­set analysis of hydrogen­bond patterns: some mathematical Tinhofer, G. concepts 2000 56 4 547 84 Herbstein, F.H. How precise are measurements of unit­cell dimensions from single crystals? 1999 55 6 1099 80 Fabian, L.; Kalman, A. Volumetric measure of isostructurality 2003 59 1 1 78 White, T.J.; Dong, Z.L. Structural derivation and crystal chemistry of apatites 2000 56 2 173 78 Leligny, H.; Grebille, D.; A five­dimensional structural investigation of the misfit layer Perez, O.; et al. compound [Bi0.87SrO2](2)[CoO2](1.82)

55 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2007 63 4 561 76 Her, J.H.; Stephens, P.W.; Structure of unsolvated magnesium borohydride Mg(BH4)(2) Gao, Y.; et al. 2002 58 1 62 76 Marsh, R.E.; Kapon, M.; Hu, Some 60 new space­group corrections S.Z.; et al. 2000 56 6 1018 74 Foces­Foces, C.N.; Alkorta, Supramolecular structure of 1H­pyrazoles in the solid state: a I.; Elguero, J. crystallographic and ab initio study

Acta Crystallographica Section B ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 1 0 84 research papers 12 Wardell, S.M.S.V., de Souza, Patterns of hydrogen bonding in mono­ and di­ M.V.N., Vasconcelos, T.R.A., substituted N­arylpyrazinecarboxamides Ferreira, M.L., Wardell, J.L., Low, J.N., Glidewell, C. 1 0 50 research papers 10 Eppel, S., Bernstein, J. Statistical survey of hydrogen­bond motifs in crystallographic special symmetry positions, and the influence of chirality of molecules in the crystal on the formation of hydrogen­bond ring motifs 3 0 348 research papers 10 Weng, Z.F., Motherwell, W.D.S., Conformational variability of molecules in different Allen, F.H., Cole, J.M. crystal environments: a database study 4 0 515 short 9 Sidey, V. On the correlations between the polyhedron communication eccentricity parameters and the bond­valence sums s for the cations with one lone electron pair 3 0 401 short 8 Gavezzotti, A. Hydrogen bond strength and bond geometry in communication cyclic dimers of crystalline carboxylic acids s 4 0 491 research papers 8 Wood, P.A., Pidcock, E., Allen, F.H. Interaction geometries and energies of hydrogen bonds to C=O and C=S acceptors: a comparative study 2 0 131 research papers 7 Mercier, P.H.J., Le Page, Y. Kaolin polytypes revisited ab initio 6 0 684 research papers 7 Elcoro, L., Perez­Mato, J.M., Friese, Modular crystals as modulated structures: the case of K., Petricek, V., Balic­Zunic, T., the lillianite homologous series Olsen, L.A. 6 0 645 research papers 7 Udovenko, A.A., Laptash, N.M. Disorder in crystals of dioxofluorotungstates, (NH4)2WO2F4 and Rb2WO2F4 1 0 34 research papers 7 Baikie, T., Ferraris, C., Klooster, Crystal chemistry of mimetite, W.T., Madhavi, S., Pramana, S.S., Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pring, A., Schmidt, G., White, T.J. Pb10(AsO3)6Cl2 3 0 291 research papers 6 Yashima, M., Ogisu, K., Domen, K. Structure and electron density of oxysulfide Sm2Ti2S2O4.9, a visible­light­responsive photocatalyst 6 0 780 research papers 6 Lemmerer, A., Bathori, N.B., Chiral carboxylic acids and their effects on melting­ Bourne, S.A. point behaviour in co­crystals with isonicotinamide 5 0 527 research papers 6 Udovenko, A.A., Laptash, N.M. Orientational disorder and phase transitions in crystals of (NH4)2NbOF5 3 0 393 short 6 Wood, P.A., Borwick, S.J., Watkin, Dipolar C[triple bond]N...C[triple bond]N communication D.J., Motherwell, W.D.S., Allen, interactions in organic crystal structures: database s F.H. analysis and calculation of interaction energies 2 0 240 research papers 6 van Mechelen, J.B., Peschar, R., Structures of mono­unsaturated triacylglycerols. III. Schenk, H. The [beta]­2 polymorphs of trans­mono­unsaturated triacylglycerols and related fully saturated triacylglycerols 2 0 249 research papers 6 van Mechelen, J.B., Peschar, R., Structures of mono­unsaturated triacylglycerols. IV. Schenk, H. The highest melting [beta]'­2 polymorphs of trans­ mono­unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability 6 0 750 research papers 6 Dittrich, B., McKinnon, J.J., Warren, Improvement of anisotropic displacement J.E. parameters from invariom­model refinements for three l­hydroxylysine structures

56 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 4 0 504 research papers 6 Fabian, L., Chisholm, J.A., Galek, Hydrogen­bond motifs in the crystals of P.T.A., Motherwell, W.D.S., Feeder, hydrophobic amino acids N. 3 0 363 research papers 6 Hubschle, C.B., Dittrich, B., Comparative experimental electron density and Grabowsky, S., Messerschmidt, M., electron localization function study of thymidine Luger, P. based on 20 K X­ray diffraction data

Acta Crystallographica Section B ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 2 0 107 feature articles 55 Day, G.M., Cooper, T.G., Cruz­ Significant progress in predicting the crystal Cabeza, A.J., Hejczyk, K.E., structures of small organic molecules ­ a report on Ammon, H.L., Boerrigter, S.X.M., the fourth blind test Tan, J.S., Della Valle, R.G., Venuti, E., Jose, J., Gadre, S.R., Desiraju, G.R., Thakur, T.S., van Eijck, B.P., Facelli, J.C., Bazterra, V.E., Ferraro, M.B., Hofmann, D.W.M., Neumann, M.A., Leusen, F.J.J., Kendrick, J., Price, S.L., Misquitta, A.J., Karamertzanis, P.G., Welch, G.W.A., Scheraga, H.A., Arnautova, Y.A., Schmidt, M.U., van de Streek, J., Wolf, A.K., Schweizer, B. 2 0 134 research papers 15 Carpenter, M.A., Howard, C.J. Symmetry rules and strain/order­parameter relationships for coupling between octahedral tilting and cooperative Jahn­Teller transitions in ABX3 perovskites. I. Theory 2 0 147 research papers 12 Carpenter, M.A., Howard, C.J. Symmetry rules and strain/order­parameter relationships for coupling between octahedral tilting and cooperative Jahn­Teller transitions in ABX3 perovskites. II. Application 1 0 45 research papers 10 Serezhkin, V.N., Vologzhanina, Crystallochemical formula as a tool for describing A.V., Serezhkina, L.B., Smirnova, metal­ligand complexes ­ a pyridine­2,6­ E.S., Grachova, E.V., Ostrova, P.V., dicarboxylate example Antipin, M.Y. 3 0 382 research papers 9 Chan, E.J., Welberry, T.R., Single­crystal diffuse scattering studies on Goossens, D.J., Heerdegen, A.P., polymorphs of molecular crystals. I. The room­ Beasley, A.G., Chupas, P.J. temperature polymorphs of the drug benzocaine 6 0 782 short 7 Marsh, R.E. Space groups P1 and Cc: how are they doing? communications 3 0 401 addenda and 6 Sidey, V. On the correlations between the polyhedron errata eccentricity parameters and the bond­valence sums for the cations with one lone electron pair. Addendum 3 0 300 research papers 6 Ilyushin, G.D., Blatov, V.A. Structures of the ZrZn22 family: suprapolyhedral nanoclusters, methods of self­assembly and superstructural ordering 4 0 502 research papers 5 Gholivand, K., Mostaanzadeh, H., Synthesis, crystal structure and spectroscopic Koval, T., Dusek, M., Erben, M.F., properties of a novel carbacylamidophosphate: N­(3­ Della Vedova, C.O. nitrobenzoyl)­N',N''­bis(tert­butyl)phosphoric triamide 3 0 355 research papers 5 Coles, S., Davies, D., Hursthouse, Absolute structure determination as a reference for M., Yesilot, S., Cosut, B., Kilic, A. the enantiomeric resolution of racemic mixtures of cyclophosphazenes via chiral high­performance liquid chromatography 3 0 375 research papers 5 Rathore, R.S., Reddy, B.P., Hantzsch 1,4­dihydropyridine esters and analogs: Vijayakumar, V., Ragavan, R.V., candidates for generating reproducible one­ Narasimhamurthy, T. dimensional packing motifs

57 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 3 0 308 research papers 5 Weber, T., Dshemuchadse, J., Kobas, Large, larger, largest ­ a family of cluster­based M., Conrad, M., Harbrecht, B., tantalum copper aluminides with giant unit cells. I. Steurer, W. Structure solution and refinement 1 0 22 research papers 5 Baker, D.W., Thomas, P.A., Zhang, Structural study of KxNa1 ­ xNbO3 (KNN) for N., Glazer, A.M. compositions in the range x = 0.24­0.36 4 0 474 research papers 5 Collet, E., Boillot, M.­L., Hebert, J., Polymorphism in the spin­crossover ferric Moisan, N., Servol, M., Lorenc, M., complexes [(TPA)FeIII(TCC)]PF6 Toupet, L., Buron­Le Cointe, M., Tissot, A., Sainton, J.

Acta Crystallographica Section B ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 3 0 380 research papers 6 Allen, F.H., Bruno, I.J. Bond lengths in organic and metal­organic compounds revisited: X­H bond lengths from neutron diffraction data 1 0 84 research papers 6 Gorbitz, C.H. Structures of dipeptides: the head­to­tail story 3 0 387 research papers 4 Ye, H.­Y., Chen, L.­Z., Xiong, R.­G. Reversible phase transition of pyridinium­3­ carboxylic acid perchlorate 3 0 280 research papers 4 Maier, B.J., Angel, R.J., Marshall, Octahedral tilting in Pb­based relaxor ferroelectrics W.G., Mihailova, B., Paulmann, C., at high pressure Engel, J.M., Gospodinov, M., Welsch, A.­M., Petrova, D., Bismayer, U. 1 0 40 research papers 2 Howard, C.J., Carpenter, M.A. Octahedral tilting in cation­ordered Jahn­Teller distorted perovskites ­ a group­theoretical analysis 1 0 60 research papers 2 Gemmi, M., Klein, H., Rageau, A., Structure solution of the new titanate Li4Ti8Ni3O21 Strobel, P., Le Cras, F. using precession electron diffraction 1 0 1 feature articles 2 Baikie, T., Pramana, S.S., Ferraris, Polysomatic apatites C., Huang, Y., Kendrick, E., Knight, K., Ahmad, Z., White, T.J. 2 0 260 research papers 2 Chan, E.J., Welberry, T.R. Precursor effects of the orthorhombic to monoclinic phase transition in benzocaine form (II) revealed by X­ray diffuse scattering

Acta Crystallographica Section B ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 31029 PDF downloads in 2010 = 144970 Total downloads in 2010 = 175999

Volume Issue First page Paper category Total Authors Title downloads 66 1 104 international union 700 IUCr Editorial Office Notes for authors 2010 of crystallography 65 2 107 feature articles 557 Day, G.M., Cooper, T.G., Cruz­ Significant progress in predicting the Cabeza, A.J., Hejczyk, K.E., crystal structures of small organic Ammon, H.L., Boerrigter, molecules ­ a report on the fourth S.X.M., Tan, J.S., Della Valle, blind test R.G., Venuti, E., Jose, J., Gadre, S.R., Desiraju, G.R., Thakur, T.S., van Eijck, B.P., Facelli, J.C., Bazterra, V.E., Ferraro, M.B., Hofmann, D.W.M., Neumann, M.A., Leusen, F.J.J., Kendrick, J., Price, S.L., Misquitta, A.J., Karamertzanis, P.G., Welch, G.W.A., Scheraga, H.A., Arnautova, Y.A., Schmidt, M.U., van de Streek, J., Wolf, A.K. and Schweizer, B.

58 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Volume Issue First page Paper category Total Authors Title downloads 62 3 341 feature articles 550 Herbstein, F.H. On the mechanism of some first­order enantiotropic solid­state phase transitions: from Simon through Ubbelohde to Mnyukh 59 1 100 research papers 447 Bowes, K.F., Ferguson, G., Salts of maleic and fumaric acids with Lough, A.J. and Glidewell, C. organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry 59 1 1 research papers 408 White, T.J. and Dong, Z.L. Structural derivation and crystal chemistry of apatites 25 5 925 research papers 394 Shannon, R.D. and Prewitt, C.T. Effective ionic radii in oxides and fluorides 56 4 545 obituaries 362 Craven, B. George A. Jeffrey (1915­2000) 65 1 11 research papers 358 Vegas, A., Martin, R.L. and Compounds with a `stuffed' anti­ Bevan, D.J.M. bixbyite­type structure, analysed in terms of the Zintl­Klemm and coordination­defect concepts 66 1 1 feature articles 329 Baikie, T., Pramana, S.S., Polysomatic apatites Ferraris, C., Huang, Y., Kendrick, E., Knight, K., Ahmad, Z. and White, T.J. 41 4 244 research papers 306 Brown, I.D. and Altermatt, D. Bond­valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database

59 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta C/E agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 11:30­13:00, Auditorio02 (Editors are encouraged to join the Acta B/C/E meeting before this meeting)

CHAIR: Tony Linden Attendees: Acta C/E Editors and Co­editors, and any other interested Editors IUCr staff attending: Sean Conway, Gillian Holmes 1. GENERAL This item is intended to cover general matters related to Acta C and E and to give the Editors or Co­editors the chance to raise important issues related to the journals that are not covered elsewhere in the agenda. 2. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised. 2.1. Transfer of papers from C to E and E to C Co­editors of Section C have been advised in the past not to ask authors to transfer papers from Section C to Section E as there is an open­access fee for Section E. Should this policy be relaxed and if so what are the potential advantages and problems? Do Co­editors ever consider recommending transfers from Section E to C? 3. PREVIOUSLY PUBLISHED STRUCTURES This item is intended to allow discussion of the circumstances under which previously published structures may be published in the journals. The current policy of Section C is as follows: "If a structure has been redetermined correctly and the discussion adds significantly to the information already in the public domain then the article can be considered for publication. Crystallographically interesting structures previously published elsewhere under circumstances that did not allow the crystallographic details to be described fully may be considered, provided such studies properly cite the original article and the manuscript primarily describes new information that was not presented in the original publication." and the current policy of Section E is "If a structure has been redetermined correctly and the result adds significantly to the information already in the public domain then the article can be considered for publication. Redeterminations that report a small improvement in precision or are merely carried out at a different temperature to previous studies will not normally be considered for publication. Unless they lead to significant insight, for example into reaction mechanisms or biological processes, determinations of the second enantiomer of a published first enantiomer of a structure will not be considered for publication. Redeterminations must cite the previous structure(s) and the Abstract must briefly state the changes and/or improvements attained." It would be useful to review the policies of C/E on this matter. 4. POOR QUALITY PAPERS The Notes for Authors have been modified in recent years to put more emphasis on the authors being responsible for correcting poorly written articles. The web pages for each journal also link to a page with details of language­editing services. Editors' views on whether other measures are necessary are welcome. 5. CONTENT OF C AND E PAPERS This item is included to allow Co­editors to consider how much discussion should appear in the Comment section in C and E papers, and whether this has an effect on the the distinction between C and E papers.

60 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

6. ADDITIONAL INFORMATION 6.1. It may be useful to explicitly report in the CIF where the data were collected and by whom. If Co­editors agree that new information is required, new CIF datanames will be required. For cases where there is some doubt about the authorship (e.g. single­author papers with no acknowledgements), one Co­ editor routinely asks the author to confirm the names and addresses of workers involved in: (a) preparation, recrystallization and characterization of the compound, (b) collection of X­ray data, (c) solution and refinement of the structure, (d) preparation of the manuscript for publication, and that there was no institutional, government or industry funding support for the work. Should this policy be more widespread? 6.2. Are there any additional data that authors should routinely supply, or is the statement in the Notes for Authors "Co­editors may request any additional experimental data or material they feel necessary to complete a full review of the article." sufficient? 6.3. Are there areas (e.g. twinning, use of SQUEEZE, Flack parameter for twins, Friedif, Friedel coverage, Hooft parameter, the Parsons z parameter) where new CIF datanames are needed? 7. FIGURES AND SCHEMES 7.1. Figure guidelines A set of guidelines for authors on the preparation of figures is available at http://journals.iucr.org/c/services/help/artwork/guide.html and http://journals.iucr.org/e/services/help/artwork/guide.html. Are there any additional ideas that could be included in these guidelines? 7.2. Enhanced figures Authors can submit enhanced figures to IUCr Journals using a Jmol toolkit provided on the web pages of the journal at http://submission.iucr.org/jtkt. Do editors understand how to handle enhanced figures? 8. MARK UP OF CHEMICAL CONTENT The IUCr has been working on a project to create chemical structural diagrams from the information in the CIF; the intention is that authors could then edit the diagrams and save them back to the CIF. This is a long­term project which could eventually offer features such as sub­structure searching. Authors are now also encouraged to provide chemical connectivity files for their structures ­ these files are made available online as supporting material. 9. CO­EDITOR SURVEY Results of the recently conducted survey of B/C/E Co­editors are available at http://journals.iucr.org/services/coeditors/meetings/jcomm/survey/bcesurvey.html This item is included to allow a discussion of some of the points raised by Co­editors that are relevant to C/E Co­editors.

61 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta C agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 15:00­18:00, Sala11 (Editors are encouraged to join the Acta B/C/E and C/E meetings before this meeting)

CHAIR: Tony Linden Attendees: Acta C Editors and Co­editors, and any other interested Editors IUCr staff attending: Sean Conway

1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. TRAINING/INDUCTION OF CO­EDITORS Tony Linden will present a short talk covering important points related to the handling of Section C papers. 3. JOURNAL DEVELOPMENT 3.1. Journal profile and impact Is the current journal profile appropriate? What sort of papers should we be trying to attract and how can we encourage their submission? How can the science impact of papers be increased? 3.2. Journal design Are there any items that can be removed from the print version of the journal? Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there other ways in which the journal design might be improved? Is a print version of the journal still needed? 3.3. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? 4. VIRTUAL SPECIAL ISSUES A virtual special issue on polymorphism is planned for the end of 2011. Authors interested in contributing papers for this issue have been asked to submit their articles to Section C in the usual way. Articles that are published before October 2011 will be considered for inclusion in the issue.

Are there topics on which special issues should be commissioned? How can we encourage authors to submit articles for virtual special issues? 5. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised.

6. ENHANCED SUPPLEMENTARY MATERIALS AND INCREASED FLEXIBILITY It would be possible to provide PDF supplementary materials generated from the CIF for Section C. These could be appended to the published article ­ as an alternative for readers to getting information directly from the CIF. This might make the supplementary materials more accessible to non­crystallographers. The supplementary materials could also be provided online as part of the HTML article. The following was also requested for a recent article:

"We would prefer that the details for structures Ic1, 1c2, 1c3, 1d and 1e go in the Supplementary Materials only. Although these structures are an integral part of the work, we do not see much point in having several pages of tables of very similar experimental details and hydrogen bonds. We attempted to format the CIF to achieve this, but perhaps it is not possible with the online typesetting tools."

62 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

This flexibility (to include or not include structure details in the published article) looks to be something that Section C will need to be able to handle routinely. This situation could be handled by appropriate use of enhanced supplementary materials. An article with enhanced supplementary materials can be found at http://dx.doi.org/10.1107/S0108270111026254. 7. CONSISTENCY OF STANDARDS IN REVIEWING This item is included to allow a discussion of how to best maintain consistency of reviewing standards for Section C. Andrew Bond has asked about the current status and possible future role of external review for Section C. For example, is there a formal policy for when a paper should be sent for review or rejected immediately by a Co­editor? Should such a policy be outlined specifically to authors? Should the external reviewer be expected (or even asked) to check refinement issues or just issues in the Comment? And so on... 8. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors.

9. EDITING GUIDELINES Editing guidelines and a brief checklist are available for Section E Co­editors (see APPENDIX E). Would similar documentation be useful for Section C Co­editors?

10. DFT CALCULATIONS This is a chance to discuss the value of including DFT calculations in articles, and also what sort of calculations are required to provide a meaningful discussion and addition to the article.

11. JOURNAL PROMOTION AND SPONSORSHIP 11.1. Marketing leaflet The Journals Working Group would like comments on the leaflet promoting Section C. Is there additional information that might be included in the leaflet or other promotions? 11.2. In what other ways can Section C be promoted?

12. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

63 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX C ­ Information on Section C Numbers at a glance ­ Acta Crystallographica Section C

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 481 >3900 366 169762 0.75 18 of 25

Journal profile Acta Crystallographica Section C: Crystal Structure Communications specializes in the rapid dissemination of high­ quality detailed studies of novel and challenging crystal and molecular structures of interest in the fields of chemistry, biochemistry, mineralogy, pharmacology, physics and materials science. The unique checking, editing and publishing facilities of the journal ensure the highest standards of structural reliability and presentation, while providing for reports on studies involving special techniques or difficult crystalline materials. Papers go beyond reporting the principal numerical and geometrical data, and may include the discussion of multiple related structures, a detailed description of non­routine structure determinations, placing the structure in an interesting scientific, physical or chemical context, or the discussion of interesting physical properties or modes of association. Reports of difficult or challenging structures, such as cases of twinning, severe disorder, or diffuse solvent regions are welcomed, provided the presented structures are correct and the difficulties and strategies used to treat them are scientifically discussed and properly documented. Section C readers have access to an extensive back archive of high­quality structural data. Triennial report

Acta Crystallographica Section C The strength of Section C is the rapid publication of high­quality studies of novel and challenging crystal and molecular structures of interest in the fields of chemistry, biochemistry, mineralogy, pharmacology, physics and materials science, for which a detailed discussion of the structures is presented that goes beyond reporting just the principal numerical and geometrical data. In 2010, Section C published 284 papers (33 inorganic, 101 metal­organic, 146 organic and 4 communications) in a total of 1134 pages, which is down from the 331 papers (­14%) and 1258 pages produced in 2009 (­10%). In the same period, the number of submitted papers fell from 687 to 592 (­14%). The proportion of inorganic (12%), metal­organic (36%) and organic papers (52%) remains within the bands of previous years. The citation impact factor has increased from 0.56 in 2009 to 0.78, its highest value since 2006. Average publication times remained at 1.9 months. Approximately 53% of submissions to Section C in the past year were either subsequently withdrawn by the authors or rejected, which is consistent with the rate generally found over the last 7 years. The average number of pages per article continues its upward trend – 3.6 in 2008, 3.8 in 2009 and 4.0 in 2010. In 2010, Section C published fewer papers than in 2009 and this continues a longer term trend, which is a concern. In 2005­2007, Section C published around 440 papers annually, but this decreased to 328, 331 and 284 in the period 2008­ 2010. The number of submitted papers was 928 in 2007 and has decreased steadily to 592 in 2010 (­36%). This correlates with the introduction of the new open­access format for Section E. One possible explanation for the decrease in submissions to Section C is the requirement for an extensive and detailed Comment section in Section C papers compared with the shorter discussion normally required in a Section E paper. The latter is attractive for authors whose language skills are limited or for those who do not wish to spend so much time on manuscript preparation. Compared with 15 or 20 years ago, authors of Section C papers are probably expected to write much more substantial discussions, so as to keep the journal's style distinct from Section E, but this may be having an effect on the popularity of Section C. On the other hand, it is pleasing to see an increase in the number of quite substantial papers reporting several related structures in excellent detail, as well as a few manuscripts whose content extends beyond a routine structure report and includes less common aspects of an analysis or results from other techniques, while remaining briefer than what would be required for a Section B style paper. The increase in average paper length appears to be mainly a result of an increasing number of figures in papers. The time required from submission to acceptance has risen slightly over the last three years. This mostly reflects the increasing difficulty in obtaining responses from reviewers. I have seen numerous cases where Co­editors have to approach extra referees in order to obtain reviews. This is probably systemic of the peer review system these days. One way to alleviate the difficulty may be to establish a review board. The requirements in the Notes for Authors have not changed significantly over the last three years, but it has been emphasised more clearly that the journal accepts reports of difficult or challenging structures not meeting all validation

64 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 criteria, provided the presented structures are correct and unambiguous, and the difficulties and strategies used to treat them are scientifically discussed and properly documented. This is to avoid any misconception that the journal only accepts near­perfect structures. A few new innovations and developments have occurred in the reporting period, although most of these are not specific to Section C. Authors now have the facility to generate additional enhanced crystallographic diagrams online either before or at the time of submission. These diagrams can have dynamic functionality when viewed on­line. The validation of structure­factor files has been introduced and is now an integral part of the checkCIF suite. This often reveals inconsistencies between the CIF data and the structure factors, which may result from incomplete updating of CIF data after a new refinement, uploading the incorrect version of the structure­factor file or a missed property in the refinement, such as twinning. The submission system has been upgraded by the Editorial staff and now allows better tracking of activity during the review process. A new initiative planned for the latter part of 2011 is the introduction of virtual issues of the journal. As the journal specialises in the rapid publication of papers, it does not lend itself easily to the production of special issues for which long lead times or the holding over of relevant submissions is required. Nevertheless, on­line publishing readily facilitates the creation of virtual issues, which can be used to bring together and highlight papers on specific topics that had been published over the preceding several months. The contents page of the virtual issue then provides suitable links to the original papers. Such virtual issues may focus on topics of current interest, such as twinned structures, polymorphs, metal­organic frameworks, particular classes of chemical compounds, and so on. The virtual issue makes it easier for readers to find papers relevant to their field of interest, thus increasing the visibility and impact of those papers. The first virtual issue will focus on polymorphism. I wish to warmly thank all the Section C Co­editors who have given generously of their time, expertise and effort during the reporting period, as well as the many reviewers and authors, without whom the journal could not exist. I am also grateful to Sandy Blake, Deputy Section Editor, for his assistance with the proof­reading of manuscripts. The invaluable support of the Editorial Office staff is much appreciated, in particular the tireless efforts of Sean Conway, Mike Hoyland, Peter Strickland and the technical editors. A. Linden, Editor

Acta Crystallographica Section C ­ papers submitted (1996­2011)

Acta Crystallographica Section C ­ papers accepted (1996­2011)

65 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section C ­ journals citing

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 6619 81 265 343 255 318 363 257 276 261 283 3917

0.41 ACTA CRYSTALLOGR E 938 19 60 69 39 70 59 32 46 25 39 480 0.78 ACTA CRYSTALLOGR C 435 46 79 46 14 22 23 34 9 17 16 129 2.32 INORG CHIM ACTA 251 0 8 5 9 10 19 6 14 5 10 165 4.66 INORG CHEM 241 0 6 4 7 5 6 5 9 10 5 184 1.55 J MOL STRUCT 236 1 12 13 16 18 23 18 14 15 8 98 2.21 POLYHEDRON 206 1 5 12 11 6 17 11 12 8 13 110 ALL OTHERS (189) 189 2 5 4 6 8 7 5 3 17 10 122 4.08 DALTON T 183 0 5 7 9 7 6 9 13 5 5 117 4.16 CRYST GROWTH DES 150 1 6 8 9 7 12 7 7 8 5 80 4.11 PROG INORG CHEM 143 0 0 0 0 0 3 1 4 2 6 127 2.94 EUR J INORG CHEM 141 0 1 4 9 1 6 2 9 6 8 95 4.18 CRYSTENGCOMM 136 1 6 12 11 8 8 8 5 4 8 65 1.23 Z ANORG ALLG CHEM 133 0 2 5 0 6 14 6 1 4 9 86 0.83 J COORD CHEM 116 0 0 9 9 10 12 3 11 5 13 44 0.62 J CHEM CRYSTALLOGR 102 0 4 9 4 9 8 7 1 2 6 52 4.2 ORGANOMETALLICS 84 0 0 3 1 2 5 4 6 1 5 57 2.34 J SOLID STATE CHEM 84 1 4 6 2 4 6 4 2 0 1 54 5.38 CHEM­EUR J 78 0 1 2 4 2 3 3 3 3 6 51 11.23 COORDIN CHEM REV 71 0 0 1 5 2 2 1 2 5 3 50 2.35 J ORGANOMET CHEM 66 0 3 6 4 0 2 0 3 2 4 42

Acta Crystallographica Section C ­ citation report by issue

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1 0 34 2.7 1 0 22 1 1 0 20 0.5 2 0 36 1.3 2 0 31 1 2 0 21 0.7 3 0 37 2.4 3 0 21 1.4 3 0 27 0.2 4 0 30 1.1 4 0 29 1.3 4 0 35 0.4 5 0 26 1.9 5 0 34 1 5 0 15 0.3 6 0 21 2.4 6 0 18 1.1 6 0 23 0.3 7 0 28 1.1 7 0 26 0.7 7 0 28 0.1 8 0 32 0.8 8 0 33 1.2 8 0 23 0.1 9 0 23 2.9 9 0 28 0.8 9 0 25 0.2 10 0 22 1.6 10 0 30 1 10 0 24 0.1 11 0 22 1.1 11 0 25 1.2 11 0 19 0.1 12 0 20 1.5 12 0 30 0.5 12 0 0 0

66 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section C ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered inorganic 30 30 0 0.6 30 30 0 0.4 31 30 1 0.1 compounds organic compounds 182 182 0 2 160 159 1 0.9 148 133 15 0.3 metal­organic 116 116 0 1.6 138 136 2 1.2 101 94 7 0.3 compounds addenda and errata 2 2 0 0.5 1 1 0 0 3 3 0 0 editorial 1 1 0 0 1 1 0 0 0 0 0 0 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography

Acta Crystallographica Section C ­ highly cited papers (2000­2011)

Year Volume Part First ISI Authors Title page citations 2001 57 8 939 158 Mattheus, C.C.; Dros. A.B.; Polymorphism in pentacene Baas, J.; et al. 2005 61 1 M19 75 Li, H.; Yin, K.L.; Xu, catena­poly[[bis(1H­benzimidazole­kappa N­3)(salicylato­kappa D.J. O)copper(II)]­mu­salicylato­O,O ':O''] 2000 56 12 1416 53 Okabe, N.; Oya, N. Bis(mu­pyridine­2,6­carboxylato­ O,N,O':O)bis[triaqua­ manganese(II)]­ pyridine­2,6­dicarboxylic acid (1/2) 2001 57 3 230 51 van Aken, B.B.; Meetsma, Hexagonal YMnO3 A.; Palstra, T.T.M. 2004 60 9 O642 46 Jin, Z.M.; Li, L.; Li, M.C.; Diethyl 3,8­dimethyl­4,7­diazadeca­2,8­dienedioate et al. 2001 57 7 873 38 Janczak, J.; Perpetuo, G.J. Melaminium bis(4­hydroxybenzene­sulfonate) dihydrate 2000 56 2 142 38 Deng, R.M.K.; Bilton, C.; Two saccharinate complexes: [Mn(phen)(2)(sac)(H2O)](+).sac(­) Dillon, K.B.; et al. and [Co(bipy)(2)(sac)(H2O)](+).sac(­) 2001 57 9 1120 36 Janczak, J.; Perpetuo, G.J. Melaminium chloride hemihydrate 2001 57 1 26 36 Stahler, R.; Nather, C.; Tris{bis[N­(2­aminoethyl)­1,2­ethane­diamine­kappa N­ Bensch, W. 3]nickel(II)} bis(tetrathioantimonate) 2001 57 12 1431 35 Janczak, J.; Perpetuo, G.J. Bis(melaminium) sulfate dihydrate 2001 57 1 123 35 Janczak, J.; Perpetuo, G.J. Melaminium phthalate 2003 59 5 O234 34 Odabasoglu, M.; Albayrak, 4­[(3­Chlorophenyl)diazenyl]­2­{[tris(hydroxymethyl)methyl]­ C.; Buyukgungor, O.; et al. aminomethylene} cyclohexa­3,5­dien­1(2H)­one 2004 60 4 M183 33 Liu, B.X.; Su, J.R.; Xu, D.J. catena­Poly[[[aquabis(1H­benzimidazole­kappa N­3)cadmium(II)]­ mu­phthalato­kappa O­3,O ': O ''] hemihydrate] 2003 59 11 O616 33 Odabasoglu, M.; Albayrak, 2­{[Tris(hydroxymethyl)methyl]amino­methylene}cyclohexa­3 C.; Buyukgungor, O.; et al. 5­dien­1(2H)­one and its 6­hydroxy and 6­methoxy derivatives 2001 57 4 347 33 Becker, M.; Jansen, M. Zinc cyanamide, Zn(CN2) 2004 60 8 O575 31 Smith, G.; Wermuth, U.D.; Hydrogen bonding in proton­transfer compounds of 5­ White, J.M. sulfosalicylic acid with bicyclic heteroaromatic Lewis bases 2006 62 1 O19 30 Dibrov, S.M.; Kochi, J.K. Crystallographic view of fluidic structures for room­temperature ionic liquids: 1­butyl­3­methylimidazolium hexafluorophosphate 2001 57 3 271 29 Yilmaz, V.T.; Andac, O.; trans­Bis(ethanolamine­N,O)bis­(saccharinato­N)copper(II) Topcu, Y.; et al. 2000 56 7 786 29 Wang, Z.M.; Luo, J.; Sun, catena­Poly[[dicyanamido(1,10­phen­anthroline)copper(II)]­mu­ B.W.; et al. dicyanamido] 2000 56 3 327 29 Parvez, M.; Bhatti, M.H.; (N­Maleoylglycinato)trimethyltin(IV) Ali, S.; et al.

67 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section C ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 1 0 o4 organic 16 Siddiqui, W.A., Ahmad, S., Tariq, N­(X­Chlorophenyl)­4­hydroxy­2­methyl­2H­1,2­ compounds M.I., Siddiqui, H.L., Parvez, M. benzothiazine­3­carboxamide 1,1­dioxide (with X = 2 and 4) 1 0 m58 metal­organic 13 Liu, Q.S., Liu, L.D., Shi, J.M. Bis[[mu]­1­(1,10­phenanthrolin­2­yl)­2­ compounds pyridone]bis{aqua[1­(1,10­phenanthrolin­2­yl)­2­ pyridone]cadmium(II)} tetrakis(perchlorate) 6 0 o335 organic 12 Donnelly, K., Gallagher, J.F., Lough, Assembling an isomer grid: the isomorphous 4­, 3­ compounds A.J. and 2­fluoro­N'­(4­pyridyl)benzamides 3 0 o180 organic 12 Smith, G., Wermuth, U.D., White, One­dimensional hydrogen­bonded structures in the compounds J.M. 1:1 proton­transfer compounds of 4,5­ dichlorophthalic acid with 8­hydroxyquinoline, 8­ aminoquinoline and quinoline­2­carboxylic acid (quinaldic acid) 3 0 o105 organic 11 Reece, H.A., Levendis, D.C. Polymorphs of gabapentin compounds 2 0 o53 organic 11 Meng, X.­G., Xiao, Y.­L., Wang, Z.­ Three­dimensional networks in 5­ compounds L., Liu, C.­L. methylimidazolium 3­carboxy­4­ hydroxybenzenesulfonate and bis(5­ methylimidazolium) 3­carboxylato­4­ hydroxybenzenesulfonate 10 0 o550 organic 11 Gotoh, K., Asaji, T., Ishida, H. Hydrogen bonding in 1,2­diazine­chloranilic acid compounds (2/1) and 1,4­diazine­chloranilic acid (2/1) determined at 110 K 1 0 m26 metal­organic 10 Li, Q.­Y., Yang, G.­W., Yuan, R.­X., Bis(5­aminotetrazole­1­acetato­ compounds Wang, J.­P., Cui, P.­F. [kappa]O)tetraaquacobalt(II) and catena­ poly[[cadmium(II)]­bis([mu]­5­aminotetrazole­1­ acetato­[kappa]3N4:O,O')] 9 0 o519 organic 10 Gomez, S.L., Raysth, W., Palma, A., Three aryl­substituted tetrahydro­1,4­epoxy­1­ compounds Cobo, J., Low, J.N., Glidewell, C. benzazepines: hydrogen­bonded structures in two or three dimensions 9 0 o532 organic 9 Smith, G., Wermuth, U.D., White, Two­ and three­dimensional hydrogen­bonded compounds J.M. structures in the 1:1 proton­transfer compounds of 4,5­dichlorophthalic acid with the isomeric monoaminobenzoic acids 9 0 o514 organic 9 Acosta, L.M., Bahsas, A., Palma, A., Three styryl­substituted tetrahydro­1,4­epoxy­1­ compounds Cobo, J., Low, J.N., Glidewell, C. benzazepines: configurations, conformations and hydrogen­bonded chains 9 0 o524 organic 8 Blanco, M.C., Raysth, W., Palma, Three tetrahydro­1,4­epoxy­1­benzazepines carrying compounds A., Cobo, J., Low, J.N., Glidewell, pendent heterocyclic substituents: supramolecular C. structures in zero, one or two dimensions 10 0 m336 metal­organic 8 Qiao, Q., Zhao, Y.­J., Tang, T.­D. A six­connected [alpha]­polonium net based on compounds tetranuclear CdII nodes 5 0 o264 organic 8 Perpetuo, G.J., Janczak, J. The chloride, bromide and iodide salts of 1­ compounds (diaminomethylene)thiouron­1­ium 6 0 o313 organic 8 Drebushchak, T.N., Bizyaev, S.N., Bis(dl­cysteinium) oxalate compounds Boldyreva, E.V. 3 0 o114 organic 7 Janczak, J., Perpetuo, G.J. 1­(Diaminomethylene)thiourea: a tautomer of 2­ compounds imino­4­thiobiuret 3 0 m117 metal­organic 7 Govor, E.V., Lysenko, A.B., Copper(II) and cadmium(II) isothiocyanate compounds Domasevitch, K.V., Rusanov, E.B., coordination polymers with 4,4'­bi­1,2,4­triazole Chernega, A.N. 1 0 o10 organic 7 Burley, J.C., Gilmour, R., Prior, T.J., Structural diversity in imidazolidinone compounds Day, G.M. organocatalysts: a synchrotron and computational study

68 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section C ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 8 0 m305 metal­organic 20 Sun, D., Luo, G.­G., Huang, R.­B., catena­Poly[[[(iminodiacetato­[kappa]O)silver(I)]­ compounds Zhang, N., Zheng, L.­S. [mu]3­2­aminopyrimidine­[kappa]3N1:N2:N3] monohydrate]: a one­dimensional silver(I) coordination polymer with mixed ligands 3 0 o103 organic 9 Smith, G., Wermuth, U.D., White, Zero­, one­ and two­dimensional hydrogen­bonded compounds J.M. structures in the 1:1 proton­transfer compounds of 4,5­dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2­aminopyrimidine, nicotinamide and isonicotinamide 11 0 m418 metal­organic 7 Sun, D., Luo, G.­G., Zhang, N., catena­Poly[bis[silver(I)­[mu]2­4,4'­bipyridine­ compounds Huang, R.­B., Zheng, L.­S. [kappa]2N:N'] naphthalene­2,6­dicarboxylate tetrahydrate]: self­assembly of a supramolecular framework via coordination bonds and supramolecular interactions 2 0 m62 metal­organic 7 Koner, R., Goldberg, I. Square­grid coordination networks of diaquabis(4,4'­ compounds bipyridyl)copper(II) crosslinked by hydrogen bonds through two monoanions of 1­benzofuran­2,3­ dicarboxylic acid and five molecules of water 11 0 m440 metal­organic 6 Sun, D., Luo, G.­G., Zhang, N., catena­Poly[silver(I)­[mu]2­4,4'­bipyridine­ compounds Huang, R.­B., Zheng, L.­S. [kappa]2N:N'­[mu]3­chlorido]: self­assembly of a two­dimensional bilayer silver(I) coordination polymer from AgCl and a bipodal spacer 5 0 m198 metal­organic 6 Massoud, A.A., Langer, V. Bis(1,3,5­triazine­2,4,6­triamine­[kappa]N1)silver(I) compounds nitrate 9 0 o465 organic 6 Gomez, S.L., Sanabria, C.M., Palma, Four differently substituted 2­aryl­2,3,4,5­ compounds A., Bahsas, A., Cobo, J., Glidewell, tetrahydro­1H­1,4­epoxy­1­benzazepines: hydrogen­ C. bonded structures in one, two and three dimensions 3 0 m139 metal­organic 6 Koner, R., Goldberg, I. Square­grid coordination networks of (5,10,15,20­ compounds tetra­4­pyridylporphyrinato)zinc(II) in its clathrate with two guest molecules of 1,2­dichlorobenzene: supramolecular isomerism of the porphyrin self­ assembly 1 0 m37 metal­organic 5 Koner, R., Goldberg, I. Probing the supramolecular interaction synthons of compounds 1­benzofuran­2,3­dicarboxylic acid in its monoanionic form 12 0 m478 metal­organic 5 Sun, D., Luo, G.­G., Zhang, N., Poly[bis([mu]2­2­aminopyrazine­[kappa]2N1:N4) compounds Huang, R.­B., Zheng, L.­S. ([mu]2­nitrato­[kappa]2O:O)(nitrato­ [kappa]2O,O')disilver(I)]: an achiral two­ dimensional coordination polymer forming chiral crystals 6 0 o273 organic 5 Gotoh, K., Nagoshi, H., Ishida, H. Hydrogen­bonded structures of the isomeric 2­, 3­ compounds and 4­carbamoylpyridinium hydrogen chloranilates 5 0 m190 metal­organic 5 Chen, X.­H., Wu, Q.­J., Liang, Z.­Y., Nickel and zinc complexes with a monodentate compounds Zhan, C.­R., Liu, J.­B. heterocycle and tridentate Schiff base ligands: self­ assembly to one­ and two­dimensional supramolecular networks via hydrogen bonding 10 0 m377 metal­organic 5 Luo, G.­G., Sun, D., Zhang, N., Two novel silver(I) coordination polymers: compounds Huang, R.­B., Zheng, L.­S. poly[([mu]2­2­aminopyrimidine­ [kappa]2N1:N3)bis([mu]3­thiocyanato­ [kappa]3S:S:S)disilver(I)] and poly[(2­amino­4,6­ dimethylpyrimidine­[kappa]N)([mu]3­thiocyanato­ [kappa]3N:S:S)silver(I)]

69 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section C ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 4 0 o206 organic 3 Acosta, L.M., Palma, A., Bahsas, A., A three­dimensional hydrogen­bonded framework in compounds Cobo, J., Glidewell, C. (2S*,4R*)­7­fluoro­2­exo­[(E)­styryl]­2,3,4,5­ tetrahydro­1H­1,4­epoxy­1­benzazepine 2 0 m51 metal­organic 3 Rychlewska, U., Warzajtis, B., Crystallographic evidence of Gly­d,l­Met oxidation compounds Glisic, B.D., Rajkovic, S., Djuran, M. to its sulfoxide in the presence of gold(III): solid solution of the racemic mixture of two diastereoisomers 3 0 o128 organic 3 Czapik, A., Konowalska, H., p­Phenylenediamine and its dihydrate: two­ compounds Gdaniec, M. dimensional isomorphism and mechanism of the dehydration process, and N­H...N and N­H...[pi] interactions 7 0 m188 metal­organic 2 Zhao, M.M., Qu, Z.R. Propane­1,3­diaminium tetrachloridozincate(II) 18­ compounds crown­6 clathrate 1 0 m13 metal­organic 2 Freire, E., Vega, D.R., Baggio, R. Zoledronate complexes. I. Poly[[[mu]2­aqua[[mu]3­ compounds 1­hydroxy­2­(1H,3H­imidazol­3­ium­1­ yl)ethylidenediphosphonato]potassium(I)] monohydrate] 2 0 o59 organic 2 Mehta, G., Sen, S. Modulating the preferred O­H...O hydrogen­bonding compounds motif in a conformationally constrained environment through hydroxy­group derivatization 4 0 o209 organic 2 Acosta, L.M., Palma, A., Bahsas, A., Hydrogen­bonded dimers, chains and rings in six compounds Cobo, J., Glidewell, C. differently substituted 2­vinyltetrahydro­1,4­epoxy­ 1­benzazepines 9 0 o455 organic 2 Ashiq, M.I., Hussain, I., Dixon, S., Dimeric supramolecular motifs of two carboxylate­ compounds Light, M.E., Kilburn, J.D. guanidinium compounds 2 0 i16 inorganic 2 Smrcok, L., Cerny, R., Boca, M., K3TaF8 from laboratory X­ray powder data compounds Mackova, I., Kubikova, B. 1 0 m9 metal­organic 2 Lutz, M., Schreurs, A.M.M., Spek, catena­Poly[[bis(acetonitrile­ compounds A.L., Moelands, M.A.H., Klein [kappa]N)manganese(II)]­bis([mu]­ Gebbink, R.J.M. trifluoromethanesulfonato­[kappa]2O:O')] 6 0 m145 metal­organic 2 Ho, D.M. Bis(hinokitiolato)copper(II): modification (III) compounds 2 0 o64 organic 2 Castillo, J.C., Abonia, R., N­(3­tert­Butyl­1­phenyl­1H­pyrazol­5­yl)­N­(4­ compounds Hursthouse, M.B., Cobo, J., methoxybenzyl)acetamide: a hydrogen­bonded Glidewell, C. chain of centrosymmetric rings 4 0 o233 organic 2 Gomez, S.L., Palma, A., Cobo, J., Five 2­aryl­substituted tetrahydro­1,4­epoxy­1­ compounds Glidewell, C. benzazepines: isolated molecules and hydrogen­ bonded chains and sheets

Acta Crystallographica Section C ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 41098 PDF downloads in 2010 = 128664 Total downloads in 2010 = 169762

Volume Issue First page Paper category Total Authors Title downloads 66 1 e1 international union 2170 Notes for authors 2010 of crystallography 59 1 i7 inorganic 243 Hughes, K.­A. and Burns, P.C. Uranyl dinitrate trihydrate, compounds UO2(NO3)2(H2O)3 66 4 o198 organic compounds 217 Czapik, A. and Gdaniec, M. A new polymorph of benzene­1,2­ diamine: isomorphism with 2­ aminophenol and two­dimensional isostructurality of polymorphs 65 1 e3 international union 209 Notes for authors 2009 of crystallography 65 12 o635 organic compounds 209 Feast, G.C., Haestier, J., Page, An unusual methylene aziridine L.W., Robertson, J., Thompson, refined in P21/c and the nonstandard A.L. and Watkin, D.J. setting P21/n

70 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Volume Issue First page Paper category Total Authors Title downloads 65 10 o521 organic compounds 208 Guzei, I.A., Wang, C., Zhan, Y., Pseudomerohedrally twinned Dolomanov, O.V. and Cheng, monoclinic structure of unfolded `free' Y.­Q. nonactin: comparative analysis of its large conformational change upon encapsulation of alkali metal ions 59 1 i1 inorganic 206 Kuratieva, N.V., Naumova, Hexaaquanickel(II) compounds M.I., Naumov, D.Yu. and bis(hypophosphite) Podberezskaya, N.V. 59 1 o1 organic compounds 202 Bowes, K.F., Glidewell, C., A triclinic polymorph of benzanilide: Low, J.N., Skakle, J.M.S. and disordered molecules form hydrogen­ Wardell, J.L. bonded chains 62 4 m166 metal­organic 192 Dale, S.H. and Elsegood, M.R.J. Oxalate complexes of the ([eta]6­p­ compounds cymene)ruthenium(II) fragment: [mu]­ oxalato­[kappa]2O1,O2: [kappa]2O1',O2'­bis[([eta]6­p­cymene) (triphenylphosphine­ [kappa]P)ruthenium(II)] bis(tetrafluoroborate) and ([eta]6­p­ cymene)(oxalato­[kappa]2O,O') (pyridine­3,5­dicarboxylic acid­ [kappa]N)ruthenium(II) 60 8 m410 metal­organic 182 Curtis, N.F. and Puschmann, H. A compound of a novel tetraaza­ compounds macrocycle with trinuclear tetracyanonickelate­bridged cations

71 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta E agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 15:00­18:00, Auditorio02 (Editors are encouraged to join the Acta B/C/E and C/E meetings before this meeting)

CHAIR: Jim Simpson Attendees: Acta E Editors and Co­editors, and any other interested Editors IUCr staff attending: Gillian Holmes

1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. REPORT OF SECTION E EDITORS MEETING Jim Simpson is due to retire as a Section Editor of Section E at the Madrid Congress; Bill Harrison and Matthais Weil will stay on as Section Editors and will be joined by Helen Stoekli­Evans and Edward Tiekink. A meeting of all Section Editors is to be held at the IUCr Editorial Offices in Chester on 11/12 August 2011 to discuss progress on the journal and also the arrangements for the changeover of Section Editors. Matters arising from this meeting will be discussed. 3. EDITING GUIDELINES This item is included to allow discussion of the editing guidelines and brief checklist. These are given in APPENDIX E. Ricardo Baggio has pointed out that some minor but still important points (e.g. hydrogen­atom treatment), which are in Section 5 of the Notes for Co­editors, may need to be added to the guidelines. This is also a chance to discuss other aspects of the scientific review of Acta E papers. These include what to do if potential fraud is detected, specific requirements for metal­organic papers, when to reject a paper and when to ask for a revision, dealing with difficult authors, when to use referees etc. 4. OPEN ACCESS The move to open access in 2008 was successful, and the number of submissions is currently about 400 papers per month. The fee is set at $150 with discounts for Co­editors and Acta C subscribers. There are also discounts for bulk purchases of vouchers. The actual cost of producing an article is about $135­140. Information on the number of submissions from different countries will be available at the meeting. 5. JOURNAL GROWTH If growth of the journal continues, it may be necessary to look for new Co­editors. Co­editors who know reliable candidates should pass this information on to the Section Editors. 6. JOURNAL DEVELOPMENT 6.1. Journal profile Is the current journal profile appropriate?

6.2. Journal design Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there any suggestions as to how the short­format design might be improved? 7. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised.

72 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

8. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors. 9. JOURNAL PROMOTION AND SPONSORSHIP 9.1. Marketing leaflet The Journals Working Group would like comments on the leaflet promoting Section E. Is there additional information that might be included in the leaflet or other promotions? 9.2. In what other ways can Section E be promoted?

10. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

73 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX E ­ Information on Section E Numbers at a glance ­ Acta Crystallographica Section E

Full­text downloads 2010 Impact factor 2010 Ranking 2010 1366884 0.41 24 of 25

Journal profile Acta Crystallographica Section E: Structure Reports Online is the IUCr’s highly popular open­access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal­organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high­quality publication, whilst key indicators and validation reports provide measures of structural reliability. The average publication time is less than one month.

Triennial report

Acta Crystallographica Section E The years 2008–2010 have seen numerous positive developments and some challenges for our journal. The operational statistics are summarized in the table below. Over the first two years of the reporting period the distribution of papers by country remained approximately constant. In 2009 47% of papers had the authors from the People’s Republic of China, 8% from India and Malaysia , 5% from Pakistan , 4% from the USA and Germany, 3% from Turkey and smaller percentages in other countries; in total, authors from 75 countries published in Section E during 2009. 2010 saw a sharp decrease in the submissions from the People's Republic of China to 38 % of the total. This fall has, however, been adequately compensated by increased submissions particularly from Malaysia to 12% and with smaller increases from a number of other countries. Despite these annual variations, the open­access environment of the journal is now fully established and the future of the journal seems secure.

2008 2009 2010 Number of papers published 3556 4166 4113 Number of pages 4261 5108 5195 Average number of pages per 1.2 1.2 1.3 paper Average publication time in 0.8 0.7 0.7 months Percentage of inorganic papers 3 2 2 Percentage of metal­organic papers 34 31 30 Percentage of organic papers 63 67 68 Number of papers rejected 391 542 536 Number of papers withdrawn 247 383 404 Impact factor 0.51 0.37 0.41 Number of Co­editors 52 57 59

Significant developments in 2008. In August 2008, the founding Section Editors of the journal, Bill Clegg and David Watson, retired. They were replaced by Bill Harrison from Scotland, Jim Simpson from New Zealand and Matthias Weil from Austria. As the year progressed it became obvious that the move to open access for Section E had not only been successful, but experience of continued growth allayed the fears of many sceptics who felt that the requirement to pay for publication would lead to the journal’s demise. The checkCIF software was further developed thanks to the efforts of Ton Spek and Mike Hoyland. In 2008, some new checks on submitted structure factor (.fcf) files were incorporated into the submission process. These additional checks compare values reported in the CIF with the contents of the structure­ factor file and other metrical information that can be calculated directly from the reflection data. One of the results of these additional checks was evidence for some manual editing of CIF files to report better R factors or to alter parameters such as minimum and maximum difference peaks that generate alerts requiring additional input from authors. In such

74 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 cases the journal’s policy is always to challenge the authors directly and, if a suitable explanation is not forthcoming, to reject the article with no right of re­submission. Other difficulties noted in 2008 arose from authors being dropped from or added to papers with no satisfactory explanation. The statement on authorship in the Notes for Authors was modified in an attempt to minimise such occurrences and in more recent times this appears to have been reasonably successful. Significant developments in 2009. This was a difficult year for the journal, its editors, Co­editors and Editorial staff with the discovery that, in earlier years, it had been subjected to scientific fraud. With tremendous and much valued assistance from Ton Spek, George Ferguson and a number of the editorial staff in the IUCr Chester office more than 100 papers were investigated, over a period in excess of 6 months, and were shown to be fraudulent. The articles were retracted and the retractions were accompanied by an Editorial drawing the attention of readers and the wider scientific community to the existence and nature of the fraudulent activities and exposing the corresponding authors and their institutions. Intense interest was generated by these revelations, both among the scientific community and all forms of the media. The original editorial alerting the scientific community to the problems attracted over 15000 downloads. This publicity did give us the opportunity to stress that it was the continuous improvements to our validation systems that first alerted us to the problems and would in future make such problems much easier to detect. The singular benefits of retaining and providing access to .fcf (structure factor) data files, at that time a unique feature of publications in IUCr journals, was also stressed at every opportunity. These validation procedures, underpinned by checkCIF software, continued to evolve and improve again thanks to Ton Spek and Mike Hoyland. Checks on submitted structure factor (.fcf) files are now routine and a majority of authors are coming to terms with the fact that they need to carefully check their review documents after submission. Occasional problems still occur, particularly with twinned crystals, and work to overcome these is currently in progress in consultation with COMCIFS. Significant developments in 2010. 2010 has been another extremely busy year for the journal. Fortunately, the frauds that clouded the end of 2009 are now behind us with only 11 further retractions, also of earlier submissions, made recently. Over the past year there have only been a handful of isolated incidents in which submissions have raised concerns for Co­editors. It is pleasing to note that, as we anticipated, the updated validation procedures make early detection of such problems relatively straightforward and also that Co­editors are clearly alert to the possibility of additional frauds. These improvements have been important in ensuring that problems such as element swapping are more readily identified and challenged. We have spent some time this year advocating the inclusion of structure factors amongst material required to be deposited for papers in any journal reporting small molecule structures. This approach has worked very successfully for protein structures, with data being deposited at the PDB. It would be a major advance if this could also happen for all reports of small molecule and inorganic structures. A really positive advance came with the checks on submitted structure factor (.fcf) files, which have been a routine component of the submission process for some time, becoming an option in the checkCIF procedure. This will hopefully minimize the number of ‘unexpected’ alerts that Co­editors have to deal with. One possible consequence of last year’s fraud revelations has been a significant fall in the number of papers from the People’s Republic of China from 46.5 % to 37.6 % of the total. These have largely been compensated by growth in other areas with the number of submissions to the journal increasing by a small amount in 2010 (5128 compared to 5113 in 2009). The overall number of published papers fell very slightly in 2010 with 4113 papers published compared to 4166 in 2009. We cannot over­emphasise the excellent work done by our Co­editors or thank them sufficiently. Without their commitment, generally acting as referees as well as Co­editors for the papers they receive, this journal would not exist. We have been particularly fortunate in the past year to recruit 18 new Co­editors to join the journal’s hard working team which now numbers 76, including the three joint Section Editors. We also gratefully acknowledge the work of several Co­editors who have retired over the past three years. Thanks also to a number of founding Co­editors who, having achieved 9 years of tireless service to the journal will also be leaving the team after the Madrid Congress. Jim Simpson will be stepping down as an Editor of Section E at the IUCr Congress in Madrid in August 2011. He will however remain as a Co­editor. We are delighted to announce that the Executive Committee will be nominating Helen Stoeckli­ Evans and Edward Tiekink as Section Editors of Acta Cryst. Section E at the General Assembly in Madrid. Finally we are especially grateful for the excellent support that we receive from the staff in Chester, in particular Gillian Holmes, Sean Conway and Mike Hoyland for their constant help and support, and to Peter Strickland for his sound advice and continued expert guidance. W. Harrison, J. Simpson and M. Weil, Editors

75 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section E – papers submitted (2000­2011)

Acta Crystallographica Section E – papers accepted (2000­2011)

Acta Crystallographica Section E – journals citing

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 8891 1386 1766 1813 1313 959 700 445 286 192 5 26

0.41 ACTA CRYSTALLOGR E 4777 1294 1361 922 458 302 209 129 58 36 1 7 0.83 J COORD CHEM 217 11 12 21 34 64 41 19 12 3 0 0 2.32 INORG CHIM ACTA 216 1 18 34 57 42 30 18 7 7 0 2 2.21 POLYHEDRON 201 0 23 38 53 28 24 16 13 4 0 2 0.78 ACTA CRYSTALLOGR C 201 5 25 34 35 24 24 28 16 10 0 0 1.55 J MOL STRUCT 198 2 23 41 44 32 19 14 12 11 0 0 4.66 INORG CHEM 142 1 15 27 38 22 14 7 8 5 0 5 ALL OTHERS (131) 131 3 15 26 19 21 16 18 3 5 1 4 4.08 DALTON T 129 2 14 36 25 21 13 6 5 6 0 1 1.23 Z ANORG ALLG CHEM 122 0 6 24 28 32 15 14 1 2 0 0 4.18 CRYSTENGCOMM 111 1 8 22 24 25 10 12 7 2 0 0 0.62 J CHEM CRYSTALLOGR 102 1 11 25 21 17 11 7 4 5 0 0 4.16 CRYST GROWTH DES 95 0 8 15 19 21 12 11 6 3 0 0 1.57 SPECTROCHIM ACTA A 82 0 4 16 23 16 6 7 3 7 0 0 2.94 EUR J INORG CHEM 81 0 5 23 14 10 16 6 5 2 0 0 0.22 Z KRIST­NEW CRYST ST 69 7 20 12 17 4 2 4 0 3 0 0 11.23 COORDIN CHEM REV 57 0 0 11 19 7 14 3 1 1 1 0 2.91 J PHARM SCI­US 53 0 0 47 5 0 0 1 0 0 0 0

76 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2.34 J SOLID STATE CHEM 53 0 1 8 18 10 7 7 1 1 0 0 2.03 INORG CHEM COMMUN 51 1 5 16 4 10 7 3 3 0 0 2

Acta Crystallographica Section E ­ citation report by issue

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1 0 530 1 1 0 274 1.2 1 0 291 1.1 2 0 321 1.2 2 0 291 1.1 2 0 324 0.7 3 0 144 1.5 3 0 277 1 3 0 264 0.7 4 0 182 1.4 4 0 332 1.1 4 0 337 0.6 5 0 269 1.1 5 0 311 1 5 0 286 0.6 6 0 295 1.1 6 0 320 0.8 6 0 315 0.6 7 0 265 1.4 7 0 331 0.9 7 0 409 0.4 8 0 353 1.3 8 0 432 0.8 8 0 393 0.4 9 0 272 1.5 9 0 307 0.6 9 0 319 0.3 10 0 264 1.3 10 0 341 0.6 10 0 320 0.3 11 0 297 0.9 11 0 508 0.6 11 0 0 0 12 0 362 0.8 12 0 438 0.5 12 0 0 0

Acta Crystallographica Section E ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered inorganic 69 69 0 0.3 75 75 0 0.2 67 55 12 0.1 compounds organic compounds 2238 2238 0 1.2 2789 2786 3 0.8 2776 2209 567 0.6 metal­organic 1226 1225 1 1.1 1287 1287 0 0.8 1248 980 268 0.4 compounds addenda and errata 23 21 2 0.1 13 13 0 0 20 13 7 0.2 editorial 1 1 0 0 1 1 0 0 1 1 0 8 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography

Acta Crystallographica Section E ­ highly cited papers (2000­2011)

Year Volume Part First ISI Authors Title page citations 2004 60 1 m56 55 Pan, T.T.; Xu, D.J. Quinolinium trichloro(quinoline­kappa N)cobaltate(II) 2006 62 2 o780 50 Perlovich, G.L.; Tkachev, N­(2­Chlorophenyl)benzenesulfonamide V.V.; Schaper, K.J.; et al. 2006 62 3 o896 48 Patil, P.S.; Teh, J.B.J.; Fun, 3­(4­Methoxyphenyl)­1­(4­nitrophenyl)prop­2­en­1­one H.K.; et al. 2003 59 2 o151 40 Yamin, B.M.; N­Benzoyl­N'­phenylthiourea Yusof, M.S.M.

77 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2005 61 5 m761 38 Li, H.; Liu, J.G..; Xu, D.J. Poly[[bis(1H­benzimidazole­kappa N­3)manganese(II)]­mu­aqua­ mu­succinato­kappa O­2:O '] 2008 64 9 o1707 36 Fun, H.­K., Patil, P.S., Rao, 4­Chloro­N'­[(Z)­4­nitrobenzylidene]benzohydrazide monohydrate J.N., Kalluraya, B., Chantrapromma, S. 2006 62 5 o1879 36 Odabasoglu, M.; 3­(4­Hydroxyanilino)isobenzofuran­1 (3H)­one Buyukgungor, O. 2003 59 9 m809 35 Wu, Z.Y.; Xue, Y.H.; Xu, Aqua(oxydiacetato­kappa O­3,O ',O'')(1,10­phenanthroline­kappa D.J. N­2,N ')cobalt(II) sesquihydrate 2005 61 10 o3242 34 Aghabozorg, H.; 2,6­Diaminopyridinium pyridinium­2,6­dicarboxylate: a Saei, A.A.; redetermination Ramezanipour, F. 2003 59 11 m1025 33 You, Z.L.; Lin, Y.S.; Bis[2­(cyclopropyliminomethyl)phenolato]zinc(II) Liu,W.S.; et al. 2002 58 6 m304 32 Ranjbar, M.; Aghabozorg, A seven­coordinate pyridine­2,6­dicarboxylate­bridged H.; Moghimi, A. cadmium(II) complex at 110 K 2001 57 10 o947 31 Davies, J.E.; Bond, A.D. Quinoline 2006 62 5 o1710 30 Patil, P.S.; Teh, J.B.J.; Fun, 1­(4­Bromophenyl)­3­(2,4­dichlorophenyl)­prop­2­en­1­one H.K.; et al. 2006 65 1 o189 29 Lair, N.M.; Ali, H.M.; Ng, (E)­4­Hydroxy­N '­(2­hydroxy­4­methoxybenzylidene)­ S.W. benzohydrazide monohydrate 2002 58 11 m622 29 Srinivasan, B.R.; Dhuri, Ethylenediammonium tetrathiotungstate(VI) S.N.; Nather, C. et al. 2008 64 8 o1594 27 Fun, H.­K., Patil, P.S., 4­Chloro­N'­[(Z)­4­(dimethylamino)benzylidene]benzohydrazide Jebas, S.R., Sujith, K.V., monohydrate Kalluraya, B. 2005 61 8 o2739 27 Moggach, S.A.; Clark, S.J.; L­cysteine­I at 30 K Parsons, S. 2008 64 7 o1186 26 Yang, T., Cao, G.­B., 3­Bromo­N'­[(E)­4­hydroxybenzylidene]benzohydrazide Xiang, J.­M., Zhang, L.­H. 2007 63 6 m1710 25 Aghabozorg ,H.; Piperazinediium bis(pyridine­2,6­dicarboxylato)nickelate(II) Gharamaleki, J.A.; tetrahydrate Ghasemikhah, P.; et al. 2004 60 3 o425 25 Ozturk, S.; Akkurt, M.; 4­(4­Chlorophenyl)­3­(furan­2­yl)­1H­1.2.4­triazole­5(4H)­thione Cansiz, A.; et al.

Acta Crystallographica Section E ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 9 0 o1707 organic 36 Fun, H.­K., Patil, P.S., Rao, J.N., 4­Chloro­N'­[(Z)­4­ compounds Kalluraya, B., Chantrapromma, S. nitrobenzylidene]benzohydrazide monohydrate 8 0 o1594 organic 27 Fun, H.­K., Patil, P.S., Jebas, S.R., 4­Chloro­N'­[(Z)­4­ compounds Sujith, K.V., Kalluraya, B. (dimethylamino)benzylidene]benzohydrazide monohydrate 7 0 o1186 organic 26 Yang, T., Cao, G.­B., Xiang, J.­M., 3­Bromo­N'­[(E)­4­ compounds Zhang, L.­H. hydroxybenzylidene]benzohydrazide 7 0 o1308 organic 24 Fun, H.­K., Kargar, H., Kia, R. 4,4'­[2,2­Dimethylpropane­1,3­ compounds diylbis(nitrilomethylidyne)]dibenzonitrile 2 0 o471 organic 20 Nie, Y. N'­[4­(Dimethylamino)benzylidene]­3­ compounds hydroxybenzohydrazide 10 0 o2045 organic 20 Arshad, M.N., Tahir, M.N., Khan, Methyl 3­hydroxy­4­oxo­3,4­dihydro­2H­1,2­ compounds I.U., Shafiq, M., Siddiqui, W.A. benzothiazine­3­carboxylate 1,1­dioxide monohydrate 7 0 o1278 organic 20 Mitsui, R., Nakaema, K., Noguchi, 1­(4­Chlorobenzoyl)­2,7­dimethoxynaphthalene compounds K., Okamoto, A., Yonezawa, N.

78 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 5 0 m718 metal­organic 19 Ali, H.M., Mohamed Mustafa, M.I., Dichloridobis(2­{1­[2­(1H­indol­3­ compounds Rizal, M.R., Ng, S.W. yl)ethyliminio]ethyl}phenolate­[kappa]O)zinc(II)­2­ {1­[2­(1H­indol­3­yl)ethyliminio]ethyl}phenolate (1/2) 6 0 o1128 organic 17 Ejsmont, K., Zareef, M., Arfan, M., N'­(2­Fluorobenzoyl)benzohydrazide compounds Bashir, S.A., Zaleski, J. 10 0 m1259 metal­organic 17 Yousefi, M., Tadayon Pour, N., (4,4'­Dimethyl­2,2'­bipyridine­ compounds Amani, V., Khavasi, H.R. [kappa]2N,N')diiodidomercury(II) 9 0 m1211 metal­organic 17 Khalighi, A., Ahmadi, R., Amani, Dichlorido(5,5'­dimethyl­2,2'­bipyridine­ compounds V., Khavasi, H.R. [kappa]2N,N')zinc(II) 7 0 o1335 organic 17 Fun, H.­K., Kia, R., Kargar, H. 4,4'­[Propane­1,3­ compounds diylbis(nitrilomethylidyne)]dibenzonitrile 10 0 o1882 organic 13 Chanawanno, K., Chantrapromma, 2­[(E)­2­(4­Chlorophenyl)ethenyl]­1­ compounds S., Fun, H.­K. methylpyridinium iodide monohydrateThis paper is dedicated to Her Royal Highness the late Princess Galyani Vadhana Krom Luang Naradhiwas Rajanagarindra for her patronage of science in Thailand. 10 0 m1305 metal­organic 13 Tadayon Pour, N., Ebadi, A., Abedi, (5,5'­Dimethyl­2,2'­bipyridine­ compounds A., Amani, V., Khavasi, H.R. [kappa]2N,N')diiodidomercury(II) 7 0 m928 metal­organic 13 Gao, Q., Gao, W.­H., Zhang, C.­Y., Pentaaqua(1H­benzimidazole­5,6­dicarboxylato­ compounds Xie, Y.­B. [kappa]N3)copper(II) pentahydrate 10 0 m1266 metal­organic 13 Ahmadi, R., Kalateh, K., Ebadi, A., Dichlorido(6­methyl­2,2'­bipyridine­ compounds Amani, V., Khavasi, H.R. [kappa]2N,N')zinc(II)

Acta Crystallographica Section E ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 1 0 o189 organic 29 Mohd Lair, N., Mohd Ali, H., Ng, (E)­4­Hydroxy­N'­(2­hydroxy­4­ compounds S.W. methoxybenzylidene)benzohydrazide monohydrate 1 0 o85 organic 17 Zhu, C.­G., Wei, Y.­J., Zhu, Q.­Y. 3­Bromo­N'­(3,5­dichloro­2­ compounds hydroxybenzylidene)benzohydrazide 4 0 m466 metal­organic 14 Hokelek, T., Dal, H., Tercan, B., Diaquabis(2­chlorobenzoato­ compounds Ozbek, F.E., Necefoglu, H. [kappa]O)bis(nicotinamide­[kappa]N1)nickel(II) 1 0 o190 organic 13 Mohd Lair, N., Mohd Ali, H., Ng, (E)­4­Hydroxy­N'­(2­hydroxy­4­ compounds S.W. methoxybenzylidene)benzohydrazide N,N­ dimethylformamide solvate 3 0 o576 organic 13 Gowda, B.T., Foro, S., Nirmala, 2,4­Dimethyl­N­phenylbenzenesulfonamide compounds P.G., Babitha, K.S., Fuess, H. 4 0 m403 metal­organic 12 Kargar, H., Jamshidvand, A., Fun, {6,6'­Diethoxy­2,2'­[2,2­dimethylpropane­1,3­ compounds H.­K., Kia, R. diylbis(nitrilomethylidyne)]diphenolato}nickel(II) monohydrate 2 0 o366 organic 12 Gowda, B.T., Foro, S., Babitha, K.S., N­(2,3­Dimethylphenyl)benzenesulfonamide compounds Fuess, H. 1 0 m22 metal­organic 11 Wang, Z., Liu, C., Zhang, X., Gong, Bis[[mu]­3­ethyl­4­phenyl­5­(2­pyridyl)­4H­1,2,4­ compounds X. triazole]bis[dichloridocopper(II)] 12 0 o3249 organic 11 Shahani, T., Fun, H.­K., Ragavan, 5­Methoxymethyl­4­phenoxy­1H­pyrazol­3­ol compounds R.V., Vijayakumar, V., Sarveswari, S. 7 0 o1466 organic 11 Li, C.­M., Ban, H.­Y. (E)­4­Hydroxy­N'­(4­ compounds nitrobenzylidene)benzohydrazide

79 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 5 0 o1144 organic 10 Chantrapromma, S., Chanawanno, (E)­1­Methyl­4­[2­(1­naphthyl)vinyl]pyridinium 4­ compounds K., Fun, H.­K. bromobenzenesulfonateThis paper is dedicated to the late Her Royal Highness Princess Galyani Vadhana Krom Luang Naradhiwas Rajanagarindra for her patronage of Science in Thailand. 2 0 o399 organic 10 Gowda, B.T., Foro, S., Saraswathi, N­(2­Chlorophenyl)succinamic acid compounds B.S., Terao, H., Fuess, H. 6 0 m633 metal­organic 10 Bi, J.­H. trans­Diaquabis[(E)­3­(dimethylamino)­1­(2­ compounds pyridyl)prop­2­en­1­one­[kappa]2N1,O]cobalt(II) dinitrate dihydrate 3 0 o543 organic 10 Mitsui, R., Noguchi, K., Yonezawa, (4­Chlorobenzoyl)(2­ethoxy­7­methoxynaphthalen­ compounds N. 1­yl)methanone 6 0 o1219 organic 10 Gowda, B.T., Foro, S., Nirmala, 4­Methyl­N­phenylbenzenesulfonamide compounds P.G., Terao, H., Fuess, H. 4 0 o876 organic 10 Li, C.­M., Ban, H.­Y. (E)­N'­[1­(2­Hydroxyphenyl)ethylidene]­3­ compounds methoxybenzohydrazide

Acta Crystallographica Section E ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 1 0 o142 organic 14 Shahani, T., Fun, H.­K., Ragavan, Tert­butyl 3­oxo­2,3,4,5,6,7­hexahydro­1H­ compounds R.V., Vijayakumar, V., Sarveswari, pyrazolo[4,3­c]pyridine­5­carboxylate S. 1 0 o44 organic 13 Choi, H.D., Seo, P.J., Son, B.W., 2­(4­Fluorophenyl)­5­iodo­3­methylsulfinyl­1­ compounds Lee, U. benzofuran 1 0 m9 metal­organic 13 Liu, J.­L., Li, H.­Q., Zhao, G.­L. Tetrakis([mu]2­3,4­dimethoxyphenylacetato)­ compounds [kappa]3O,O':O';[kappa]3O:O:O';[kappa]2O:O'; [kappa]2O:O'­bis[(3,4­dimethoxyphenylacetato­ [kappa]2O,O')(1,10­phenanthroline­ [kappa]2N,N)thulium(III)] 2 0 o329 organic 11 Watanabe, S., Nagasawa, A., (2,7­Dimethoxynaphthalene­1,8­diyl)bis(4­ compounds Okamoto, A., Noguchi, K., fluorobenzoyl)dimethanone Yonezawa, N. 1 0 o31 organic 11 Fun, H.­K., Quah, C.K., Isloor, A.M., 2­(2­Chlorophenoxy)acetohydrazide compounds Sunil, D., Shetty, P. 6 0 o1288 organic 10 Sharif, S., Iqbal, H., Khan, I.U., John, 2­(4­Acetamidobenzenesulfonamido)­3­ compounds P., Tiekink, E.R.T. methylbutanoic acid 1 0 m30 metal­organic 10 Shawkataly, O. bin, Khan, I.A., Bis{[[mu]­bis(diphenylphosphino)methane­ compounds Yeap, C.S., Fun, H.­K. 1:2[kappa]2P:P']nonacarbonyl­ 1[kappa]3C,2[kappa]3C,3[kappa]3C­[tris(4­ methoxyphenyl)arsine­3[kappa]As]­triangulo­ triruthenium(0)} dichloromethane solvate 5 0 o1172 organic 10 Singh, V.P., Singh, S. N'­[1­(2­Aminophenyl)ethylidene]benzohydrazide compounds 7 0 o1561 organic 10 Tariq, M.I., Ahmad, S., Tahir, M.N., 2,3­Dimethyl­N­[(E)­4­nitrobenzylidene]aniline compounds Sarfaraz, M., Hussain, I. 1 0 o14 organic 10 Gowda, B.T., Foro, S., Nirmala, P.G., 4­Chloro­2­methyl­N­(3­ compounds Fuess, H. methylphenyl)benzenesulfonamide 4 0 o976 organic 10 Ahmad, T., Zia­ur­Rehman, M., 4­Nitro­N'­[(E)­3­ compounds Siddiqui, H.L., Mahmud, S., Parvez, pyridylmethylidene]benzohydrazide M. 1 0 o190 organic 9 Gowda, B.T., Foro, S., Nirmala, P.G., 2,4­Dichloro­N­(4­ compounds Fuess, H. methylphenyl)benzenesulfonamide 7 0 o1562 organic 9 Tahir, M.N., Tariq, M.I., Ahmad, S., N­[(E)­4­Chlorobenzylidene]­2,3­dimethylaniline compounds Sarfraz, M., Ather, A.Q. 2 0 o327 organic 9 Suchetan, P.A., Gowda, B.T., Foro, N­(4­Chlorobenzoyl)­4­methylbenzenesulfonamide compounds S., Fuess, H.

80 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta Crystallographica Section E ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 644174 PDF downloads in 2010 = 722710 Total downloads in 2010 = 1366884

Volume Issue First page Paper category Total Authors Title downloads 66 1 e1 editorial 15427 Harrison, W.T.A., Simpson, J. Editorial and Weil, M. 66 1 e3 international union 3345 Notes for authors 2010 of crystallography 66 4 e21 addenda and errata 1793 Retraction of articles 62 2 o785 organic compounds 1145 Bream, R., Watkin, D. and trans­1,2­Dimethylcyclohexane Cowley, A. 66 1 e11 addenda and errata 984 Zhong, H., Duan, S.­H., Hong, Retraction of articles by H. Zhong et Y.­P., Li, M.­L., Liu, Y.­Q., al. Luo, C.­J., Luo, Q.­Y., Xiao, S.­Z., Xie, H.­L., Xu, Y.­P., Yang, X.­M., Zeng, X.­R. and Zhong, Q.Y. 66 1 e13 addenda and errata 901 Liu, T., Wang, Y.­X., Wang, Retraction of articles by T. Liu et al. Z.­W., Xie, Z.­P. and Zhu, J.Y. 62 2 o414 organic compounds 560 Bream, R. and Watkin, D. trans­1,4­Dimethylcyclohexane 65 10 o2402 organic compounds 511 Rao, X.­P., Song, Z.­Q. and Dehydroabietic acid Shang, S.­B. 65 1 o116 organic compounds 412 Duan, G.­Y., Xia, C.­C. and 2­(2­Methyl­5­nitro­1H­imidazol­1­ Xiao, Y.­L. yl)ethyl N­methylcarbamate 64 1 e1 international union 403 Notes for authors 2008 of crystallography

Acta Crystallographica Section E ­ editing guidelines

What follows is a detailed summary of recurring problems that we and staff from the Chester Office have found with papers that have been accepted for publication in Section E. It is anticipated that this will be used in concert with the one­page checklist document that accompanies these hints. The layout of the document follows the entries as they appear in a Review Document for a typical paper. The final 5 Sections deal with other common problems that occur from time to time and need to be taken into account when assessing a paper. Title (1) The Title should be short and informative – generally the name of the compound being investigated is sufficient (2) Remove phrases such as “The structure of” and words such as “novel” and “important”. (3) The fact that a paper reports a redetermination must appear in the Title. (4) Other additions to the Title can include indications that the structure was determined using synchrotron or powder data and the source of natural products extracted from plant species. (5) If the Title implies an absolute structure, check that this has in fact been determined with details elsewhere in the CIF (vide infra). The Abstract and related Literature Sections are the principal means by which the authors communicate details of their work in the paper; these should be checked particularly carefully. Abstract In the Abstract there are a number of checks required depending on the nature of the structure and details of what is being reported. (1) Special positions of atoms or crystallographically imposed symmetry in molecules should be always be reported in the Abstract (and repeated in the Comment). A very nice tool for checking special positions/symmetries is offered by the freely available (www.ccdc.cam.ac.uk/products/mercury/) Mercury drawing program under Display/Symmetry Elements. (2) The Abstract should not contain statements that are obvious or implied by the title and scheme. For example: “the

81 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 title molecule contains a benzene ring with a nitro substituent.” The Abstract should not state the number of different components in the asymmetric unit if it is implicit from the title and scheme. For example: “The title compound contains one cation and one anion in the asymmetric unit.” (3) The Abstract may contain brief details of the synthesis if there are any notable features, but the synthesis should not be used as “padding” at the expense of describing the structure, or to needlessly lengthen the Abstract. (4) The Abstract should be a factual (and if applicable numerical) summary of the most important crystallographic features of the compound studied and should not contain words like “novel” or “important.” (5) Always ensure that statements are quantified: e.g. if a molecule or part thereof is said to be almost or statistically planar, give a maximum or r.m.s. deviation for the planar fragment; molecules (or groups of atoms) can only be exactly planar by symmetry (which should also be stated). If π­π interactions are reported always ensure centroid─centroid distances, or a range thereof, are reported with s.u. values. Similarly other contacts or interactions that are not in published table(s) (e.g. Br...Br) should also have the distance(s.u.) included. Chemically obvious or trivial statements (e.g. the near planarity of a benzene ring as quantified by an r.m.s. deviation) should not be described in the Abstract. If dihedral angles between near­planar fragments of the molecule(s) are cited, their s.u. values MUST be included (but beware of authors’ made­up values – PLATON is a reliable way to check). Intermolecular dihedral angles between different molecules/ions in the asymmetric unit are rarely of any chemical significance and should be removed if necessary. (6) Make sure a description of hydrogen bonding, and C─H…π interactions is included if a hydrogen bond table is present. If applicable, differentiate between intramolecular and intermolecular interactions. It is obviously a matter of interpretation and debate but we recommend that intramolecular C–H…X interactions with an angle less than 120° should not be regarded as bonds (even though they are listed as potential interactions in PLATON) and should be removed. Any such “bonds” with angles less than 110° should definitely be removed [see Allen et al. (2009) CrystEngComm, 11, 1563–1571]. Some authors propose new and previously unknown types of intermolecular interactions. These may be a significant discovery, but if the separation of the atoms in question is greater than their van der Waals’ (Bondi radius) separation, they should be treated with great scepticism unless supported by unambiguous physical or spectroscopic data. Aromatic π­π stacking interactions with a centroid–centroid separation greater than 4 Å are surely extremely weak and their significance as attractive interactions is very doubtful [see Janiak (2000) J. Chem. Soc., Dalton Trans. pp. 3885– 3896]. C–H…π interactions with an H…π(centroid) separation within 0.1 Å of the van der Waals’ separation (3 Å) are surely extremely weak and their significance as structure­directing interactions is doubtful. (7) Describe any disorder in the reported structure, briefly giving occupancies with s.u. values if these were not fixed. The disorder of H atoms of methyl groups should not be noted in the Abstract. The disorder of groups of atoms should be described as being over two orientations or sets of sites, not two “positions.” (8) Twinning should be mentioned, if present, as should the use of SQUEEZE, which must also be described in detail in the experimental section. Related literature (1) It would be fair to say that this section provides the Section Editors and Chester staff with more problems than any other part of the paper. A significant number of papers are being accepted with the related literature section consisting solely of the sentence: “For related literature, see:”. This is unacceptable and causes a tremendous amount of work for Gillian who has to trawl through the Comment section in order to make this important part of the paper more informative for the readers. That should be the authors’ job and, as Co­editors, you should always require the authors to do this. A suitable response to authors would be: The "Related literature" section should be subdivided, so that, instead of just "For related literature, see..." it said, for example, "For background to the applications of ..., see.... For related structures, see....” etc. Note that this section must also include ALL references cited elsewhere in the paper, with the exception of those to computer programs used in the solution and refinement. Please revise this section as indicated above. (2) Co­editors should use their discretion when carefully assessing the relevance of the references cited. If there are an excessive number of very general (or very old) background references or a very large number of self citations of other Section E papers, which are otherwise not discussed, Co­editors should cut these back as appropriate. A good Section E paper needs no more than three or four general background references. If there are self­citations to one or more other recent Section E papers on a related structure, it may well be appropriate to simplify the related literature section to: For a related structure and background references, see: xxxx et al. (2011). The related literature section should also be, as far as possible, factual. It should not include the authors’ opinions or boasts on the importance or novelty of their own study. (3) The excellent CIF editing program publCIF, which is available free of charge by following the links from the Author

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Services section of the Journal’s website, is an ideal way to check that all of the appropriate references are included in the Related Literature section. If all is well, clicking on the et al. (2005) icon in the program will produce a simple message such as: All references appear to be cited unambiguously (the full log contains more details if required) Any references from the Comment etc. not included in the Related Literature section will be identified in this procedure. Authors should then be asked, not only to include them, but to include them with appropriate information as to why they have been cited. (4) publCIF now also includes a tool for writing the Related Literature section in (“Get related literature” in the tools menu). (5) One final point about Related Literature; remember there are subtle differences between the format of references in the Related Literature and Comment sections and reformatting them at the final stage can take ages. Check that the authors have it right and, if not, send it back for them to correct. Related literature: Smith (1999); Smith & Jones (2000); Smith et al. (2001). Comment : (Smith, 1999; Smith & Jones, 2000; Smith et al., 2001). Please remember also to check that one and two author papers are not cited as Smith et al.; this happens incredibly often at the present time and is often not picked up until the final proof stage. Data collection and software (1) The make/model of diffractometer used should always be stated (2) The make/model of diffractometer and software used (including absorption correction) must be compatible. Data collected on an APEXII diffractometer using Crysalis CCD and reduced using Crysalis RED would raise eyebrows in both camps but we have seen it! (3) If the number of independent reflections and the number of reflections used in the refinement are not the same, authors should be asked to check the values and either correct them or provide an explanation for CIF Tables (1) Tables of bond distances, angles or torsion angles are not published for organic structures. For metal­organic and inorganic structures only a limited number of bond distances (e.g. the coordination sphere of a metal complex) will be published. (2) All H bonds and C─H…π interactions mentioned in the Abstract should be included in a CIF­generated Table. As mentioned previously, do not include very weak C─H…X interactions (angles <120°). For C—H...Cg contacts Cg should be defined. A CIF entry _iucr_geom_hbonds_special_details ; Cg is the centroid of the ; can be used for this purpose. (enter manually at any place in the structural data block or double click on the table in the preprint window of publCIF) (3) Use the correct data names for hydrogen bond tables (rather than entering as an “extra” table) so the data can be checked (H­bond tables can be entered in the CIF using the tables wizard in the tools menu of publCIF or generated directly by SHELXL using EQIV and HTAB commands ) References (1) All references cited in CIF must be given in full in the reference list. Make sure names and dates are consistent between the text and the list (publCIF is very useful for this). (2) Version numbers should not be given for software (3) Final page numbers are needed for all but one­page articles. (4) The place of publication and publisher are always needed for books (5) Check for reversal of names – authors occasionally report a paper authored by Bill Harrison, Matthias Weil & Jim Simpson in the correct format, Family name, initial(s) but have the family and given names Spoonerised; i.e: Bill, H., Matthias, W. & Jim, S. Yes it really does happen reasonably regularly! (6) Check that authors have used the currently accepted references for SHELX* (including SHELXTL), PLATON and publCIF Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Spek, A. L. (2009). Acta Cryst. D65, 148–155. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.

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(7 For a description of the CSD, use: Allen, F. H. (2002). Acta Cryst. B58, 380–388. (8) For standard bond lengths (NOT angles): Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1–19. (9) publCIF includes a list of standard references under the tools menu. Acknowledgements If no acknowledgement is provided check with the authors that this is a deliberate omission Scheme (1) Check the resolution is OK – this will be signalled with a comment next to the deposited Scheme in the Review Documents section. (2) The scheme must be consistent with formula/title. It is also preferable for the ellipsoid plot to be drawn in a similar view to that of the scheme (this may not be possible for complex structures). The Scheme and the ellipsoid plot should also display the same compound. (3) Legible charges/solvents/waters MUST be included as appropriate. (4) The font used should be the same throughout the Scheme. Experimental (1) Full details of the preparation are only needed if the preparation has not been reported previously. (2) For recrystallisations, check that the solvent(s) are stated, and for mixed solvents, their volume/volume ratio should be provided. (3) It is extremely common for authors to have inconsistencies in the crystal shape and colour at different places in the paper. These should be carefully cross­checked. The shape description (block, plate, needle ...) should conform to the crystal­size data. (4) Large quantities of spectral data should be placed in the _exptl_special_details section of the CIF. Refinement (1) Details of H atom treatment should always be reported here. A very common problem is that authors do not realise that the SHELXL default has U~iso~ = 1.5U~eq~ (C) for CH~3~ atoms. This is often reported as 1.2U~eq~ (C) (2) The number of Friedel pairs is required if Flack parameter given. These can be mentioned here and MUST also be entered in the CIF as for example: _refine_ls_abs_structure_details 'Flack (1983), 1234 Friedel pairs' The Flack 1983 reference should also appear in the reference list. (3) Even if the atomic composition and the choice of X­ray wavelength mean that the f’’ terms of the atomic scattering factor expressions are very small, and the value of the absolute structure parameter is inconclusive because of its large s.u. value, it is no longer a requirement to merge Friedel­pair reflections. However, if this is done, it should be reported in the _publ_section_exptl_refinement section and a value for the Flack parameter is not given in the CIF [see Flack et al. (2011). Acta Cryst. A67, 21–34]. Comment (1) Please note that the 400 word limit no longer applies. (2) Co­editors should ensure that the English is sufficiently good for the Comment to be comprehensible and that it is scientifically sound. (3) The Comment can be removed as a last resort if it does not make sense. Figures (1) Despite the availability of superb freeware programs like ORTEP­3 for Windows, many supplied Figures are of very poor quality. The Co­editor should not hesitate to insist that any such Figures are re­prepared to a proper standard with legible labels (but NO parentheses on atom labels!!). Colour is strongly preferred for Figures, but low­contrast colours should be avoided. (2) An ellipsoid plot is required for ALL organic and metal­organic structures; ALL unique non­H atoms should be labelled and the probability level for the displacement parameters given in the caption (it may be worth comparing the review PDF with an ORTEP view of the cif to ensure that the authors’ probability value is correct, which it often is not). It is not necessary in the Figure caption to state that the Figure itself contains the atom numbering scheme – this is obvious! (3) At least one packing diagram, if present, should show the labelled cell axes and the outline of the unit cell. Many packing diagrams supplied by authors are far too complex or badly drawn to show any useful information and should be deleted by the Co­editor.

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(4) Figure captions must be present for each figure (no caption should be given for the scheme). (5) The display of H­bonds or other interactions as dashed or dotted lines should be indicated in the caption. (6) Crystallographically imposed symmetry should be indicated and the appropriate symmetry codes must be given in the caption to the ellipsoid plot, preferably in the standard Acta Cryst. format of a lower­case roman­number superscript (i, ii, iii…) to the atom label (7) Check that there is a figure for each caption given in the CIF. (8) Reaction schemes (as opposed to the chemical scheme that appears in the E­paper) must be named and cited as figures (i.e. NOT Scheme 2) Absolute structure A very common problem with light atom structures of chiral compounds collected with Mo radiation is that authors imply an absolute configuration both in the title (R and S designators) and in the Scheme. Look in the CIF and you either find _chemical_absolute_configuration unk or that this data item has been omitted completely. An absolute configuration can only be reported in these cases if, for example, the enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure (syn) or established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration (rm). In either of these cases the assignment of the absolute configuration should be clearly detailed in the comment and/or refinement sections and a reference to the absolute structure used for the assignment should appear in the related literature section. Redeterminations Most papers reporting structures that have been determined previously should automatically be assigned to one of the Section Editors. However we have found that this does not always work and a few comments about re­determinations are appropriate here. Co­editors should use their most careful discretion when assessing the appropriateness of publishing a re­determined structure. They should feel free to contact the Section Editors to discuss any questions they may have. The authors’ response to the duplication alert should be carefully assessed – if they say that their structure is “new,” “different” or “perfect”(!), it may not be! It seems that many redeterminations only become apparent to the authors at the submission stage and the previous structure(s) are not even mentioned or referenced in the submitted CIF. These cases should be treated with great scepticism. If it is apparent that the structures are in fact the same, the paper should be immediately rejected without further communication with the authors. The fact that a structure is a redetermination MUST be noted in the title if the paper is accepted (e.g. The re­determined structure of xxx) and the Abstract MUST cite a full reference to the previous structure(s) (e.g. Smith et al. (2001) Acta Cryst. E57 .) and any changes and/or improvements attained in the present submission. Resubmissions It is by no means unknown for authors to quickly (within days or even hours) resubmit an unchanged or almost unchanged CIF with numerous problems that has previously been withdrawn or rejected. The Co­editor should immediately reject such a resubmission and if applicable inform the Section Editors or editorial office (or copy them into the e­mail to the authors). Commonly used and abused terms (1) The terms configuration and conformation are often confused. Configuration describes the spatial arrangement of atoms in a molecule with a permanent geometry (e.g. L­ and D­, and R­ and S­ configurations), whereas conformation describes the spatial arrangement of atoms in a molecule that can come about through (free) rotation of atoms about a chemical bond (which is hampered in a crystal anyway). Examples for conformers are 'E,Z' for double bonds, and 'twist' or 'chair' for 'cyclohexane', or 'staggered', 'eclipsed' conformations. (2) Use of the term 'centre/center' instead of 'atom, ion,' for the description of the 'central atom' in a coordination polyhedron can be misleading. Crystallographers associate something different with a 'centre/center', viz. inversion symmetry, than chemists might do. For example, a tetrahedron has no (inversion) centre'. Therefore the well­established terms 'atom/ion' are preferred for describing central atoms of coordination polyhedra. Bad language! A significant majority of Section E authors do not have English as their first language. This means that Co­editors have the additional task of ensuring that spelling and grammar are reasonable before an article is accepted. While many of us re­write significant portions of the paper in order to produce a readable document this is not a general requirement. If the English is poor it is the responsibility of the authors to correct it. Section 1.10 of Notes for Authors is very clear on this point. “Articles must be clearly written and grammatically correct. If the Co­editor concludes that language problems would place an undue burden on the referee(s), the manuscript may be returned to the authors without review. Details of language­editing services can be found at http://journals.iucr.org/services/languageservices.html.” Generally with Section E, the Co­editors are the ‘referee(s)’. Hence it is your decision whether or not to reject or withdraw a paper in which the standard of English is clearly unacceptable.

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Brief checklist for Acta E papers given in review document order Title no padding – but indicate redeterminations, synchrotron or powder data check absolute structure if implied Abstract quantify all statements mention disorder (with occupancies) mention any crystallographically imposed symmetry/atoms on special positions give reference to previous paper(s) for redeterminations describe hydrogen bonding detailed in Table 1 twinning or use of SQUEEZE should be mentioned Related literature subdivide references include all references in CIF (use publCIF) check reference format – note different to that in Comment Computing details check diffractometer and software are mutually compatible Tables always use a CIF format H­bond Table no bond length or angle Table for organic structures, only bond lengths for coordination sphere for metal­organic structures References we strongly recommend checking with publCIF which includes standard references check all cited references are in the reference list and names and dates agree. check format and presence of final page numbers Acknowledgement Is there one? If not check with authors Scheme check the Scheme is consistent with the title and formula check suitable resolution in the Review Documents section of the website. check that charges/solvents/waters are included and fonts are the same throughout Comment does it make sense and is it scientifically sound? In exceptional cases, if the language is particularly poor, the Comment can be removed altogether check reference format – note different to that in Related Literature Experimental check that preparation is novel and that recrystallisation solvent or solvent ratios are stated check consistency of crystal colour, shape and size consign large quantities of spectral data to _exptl_special_details Refinement check that the number of independent reflections and the number of reflections used in the refinement are the same H­atom treatment must be detailed give number of Friedel pairs if Flack reported indicate if Friedel equivalents have been merged; but merging no longer necessary Figures a labelled (no parenthesis) ellipsoid plot always required figure captions needed for all Figures labelled cell axes and the outline of the unit cell required for at least one packing diagram (if present) reaction schemes are Figures – not Schemes

Acta Crystallographica Section E ­ other open­access journals covering crystallography • Z. Krist. NCS (publisher: Oldenbourg Verlag) http://www.oldenbourg.de/verlag/zkristallogr/mnncsc.htm. This spin­out from Z. Krist. is not formally open access, but makes CIFs and PDFs freely available. There is an article charge of 240 Euros + VAT. • The Open Crystallography Journal (publisher: Bentham) http://www.benthamscience.com/open/tocryj/. Up and running for four years, a small number of papers have been published each year. The open­access fee is $600 for “letters” and $800 for regular articles. • CBI Molecular Structure Report (publisher: ChemBio Informatics Society, Japan) http://cbi­

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society.org/cbi/journal/cbi_msr/msr/. Up and running for a year, but apparently no papers published yet. Open­ access fee about $50. • Chinese Journal of Structural Chemistry http://www.jstructchem.cn/en/dqml.asp. It is unclear from the journal web pages whether or not this journal is open access. • Crystals (publisher: MDPI, Basel, Switzerland) http://www.mdpi.com/journal/crystals/. This journal was started in 2011.A small number of papers are online so far. The journal is free (no open­access fee) for 2011, but a fee will be charged next year.

87 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta D/F agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 09:00­13:00, Sala07 CHAIR: Ted Baker Attendees: Acta D/F Editors and Co­editors, and any other interested Editors IUCr staff attending: Louise Jones

1. GENERAL This item is intended to cover general matters related to Acta D and F and to give the Editors or Co­editors the chance to raise important issues related to the journals that are not covered elsewhere in the agenda. 1.1. Access to data and validation reports for reviewers/editors Should we introduce mandatory upload of mmCIFs for structural papers? Should current validation reports be available for all structural papers? Should structure factors be available for editors and reviewers? Should the journals ask the PDB for access routes to the above for editors and reviewers? 1.2. Access to data upon publication Should the release of data by the PDB be mandatory upon publication? The current policy states: "Authors are urged to release the atomic parameters and structure­factor amplitudes immediately after the publication date. This should be the normal practice. They can, however, request a delay of 6 months in the release of the atomic parameter data and 1 year in the release of the structure­factor amplitudes. " Should mmCIFs and structure factors be made available with structural papers online? Should validation reports be available with structural papers online? 1.3. Diffraction images Should the policy of the journals in relation to diffraction images be strengthened? The current policy is as follows: "Authors are encouraged to make arrangements for the diffraction data images for their structure to be archived and available on request." 1.4. Neutron data What data should be published for structures determined using neutrons? 1.5. SAS data The SAXS commission has drafted a report recommending standards for publication of biological structures using SAXS or SANS data. The report is available at http://journals.iucr.org/services/coeditors/meetings/jcomm/SAS_data.pdf . The meeting is asked to recommend whether IUCr Journals should adopt the interim guidelines as a guide for editors, authors and reviewers. 1.6. Are journals such as JAC and JSR publishing any biological papers that should be in Acta D or Acta F? 1.7. Are there any topics that could be covered by a virtual journal? 1.8. Mark up of biological content The journals currently link to the Online Dictionary of Crystallography and the IUPAC Gold Book. Are there similar biological resources that could be linked to? Some examples include Biological Magnetic Resonance Data Bank (BMRB) First Glance in Jmol: http://firstglance.jmol.org (or other visualization tools at http://molvis.sdsc.edu/visres/servers/titles.jsp) Homology derived Secondary Structure of Proteins (HSSP) IMB Jena Image Library Molecular Modeling DataBase (NCBI/Entrez) (MMDB) PDBsum Protein Quaternary Structure (PQS) Protein Structure Classification (CATH) Secondary Structure Assignments (DSSP) Structural Classification of Proteins (SCOP) Universal Protein Resource (UniProt), SWISSPROT

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2. ACTABIOSTANDARDS The Actabiostandards mailing list is available to discuss matters relating to Acta D and F. Is this list still useful, or might the setting up of a forum for such discussions be of use?

3. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow points concerning the submission and review system to be raised. Are the current transfer procedures (from D to F and from F to D) working well? Are there any problems with authors/reviewers who do not have English as their first language? Some points that have been raised for discussion are as follows: (a) Would it be more appropriate for the automatic addressing of emails to reviewers to use a proper honorific and last name as the default. (b) What is the best way to access the reviewers' comments in an editable form? (c) Would an email reminder be useful if a reviewer or author has not responded in a certain time?

4. FIGURES AND SCHEMES 4.1. Figure guidelines Guidelines for authors on the preparation of figures are available at http://journals.iucr.org/d/services/help/artwork/guide.html and http://journals.iucr.org/f/services/help/artwork/guide.html. Are there any additional ideas that could be included in these guidelines? 4.2. Enhanced figures Authors can submit enhanced figures to IUCr Journals using a Jmol toolkit provided on the web pages of the journal at http://submission.iucr.org/jtkt.

Do editors understand how to handle enhanced figures? 5. TOOLS FOR AUTHORS Some new tools have become available in the last triennium. It would be useful to discuss how D and F authors can be encouraged to use these streamlining toools. 5.1. publBio publBio offers authors tools to prepare the text, experimental data tables and figures for a journal article along with personal web space in which to use them. It can be used in a variety of ways e.g. from simply obtaining a document 'template' for completion using a word processor and submission in the conventional manner, to preparing an entire paper 'online' and then submitting on the click of a button. Authors with an mmCIF may preload data into publBio. 5.2. Word template This is simpler than publBio and is still in development. It allows authors to load an mmCIF and get a standard table within their Word document. The idea of the template is to make it simpler for authors who already use Word to provide a standard table and also to try to get new authors to try our publication tools.

6. POOR QUALITY PAPERS The Notes for Authors have been modified in recent years to put more emphasis on the authors being responsible for correcting poorly written articles. The web pages for each journal also link to a page with details of language­editing services. Editors' views are welcomed on whether other measures (e.g. IUCr sponsorship of courses for writing scientific English) are necessary.

7. JOURNAL PROMOTION AND SPONSORSHIP 7.1. Marketing leaflet The Journals Working Group would like comments on the leaflets promoting Sections D and F. Do you have any suggestions for improvement? Do they target the correct audience? 7.2. Where can D and F be promoted?

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The journals have been promoted at a number of recent meetings (see APPENDIX 4). Where else should we advertise? Which future meetings should be covered? 7.3. In what other ways can Acta D and F be promoted? 7.4. How can advertising/sponsorship revenues be increased? Are there any companies you think would advertise in the journals or on the web pages? Do editors know of any organisations who would be interested in sponsoring Acta D or F? Should the journals allow "advertorials" on their websites?

8. JOURNAL PROFILES Are the current journal profiles of D and F appropriate? Is the division between D/F clear? Are any measures required to make the division clearer?

90 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Acta D agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 21 August, 09:00­09:45, Sala07 CHAIR: Ted Baker Attendees: Acta D Editors and Co­editors, and any other interested Editors IUCr staff attending: Louise Jones

1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. SUBMISSION AND REVIEW 2.1. Small molecule papers Editors should ask authors for a cif for their data and it should be checked via checkCIF.

3. JOURNAL DEVELOPMENT 3.1. Scientific development Are there any new related scientific areas that are developing that the journal should cover? If yes, should an appointment be made to the Board to cover this area? Does the expertise on the Board cover the aims and scope of the journal well, or are new appointments needed? 3.2. Submissions How can we encourage more high­quality submissions to Section D? Are there any ideas on how an increase in submissions might be achieved? What sort of papers should we be trying to attract? 3.3. Impact factor Is there any way that the journal impact factor can be increased? Are there particular categories of paper that should be encouraged/discouraged? Are there particular topics that are more highly cited? Are there particular authors that should be encouraged to write for the journal? Should we continue to try to commission papers on well known programs? 3.4. Lead articles/ feature articles What topics should be considered? Who are potential candidate authors? 3.5. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? 3.6. Journal design Are there any items that can be removed from the print version of the journal? Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there other ways in which the journal design might be improved? Is a print version of the journal still needed? 4. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors. 5. SPECIAL ISSUES How successful have special issues been? Are there areas on which special issues should be commissioned?

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How can we ensure good editors for special issues? Should virtual special issues be considered? If yes, what topics should they cover?

6. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

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APPENDIX D ­ Information on Section D Numbers at a glance Acta Crystallographica Section D

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 455 >3900 342 286634 6.33 3 of 25

Journal profile Acta Crystallographica Section D: Biological Crystallography welcomes the submission of papers covering any aspect of structural biology, with a particular emphasis on the structures of biological macromolecules and the methods used to determine them. Reports on new protein structures are particularly encouraged, as are structure–function papers that could include crystallographic binding studies, or structural analysis of mutants or other modified forms of a known protein structure. The key criterion is that such papers should present new insights into biology, chemistry or structure.

Triennial report Acta Crystallographica Section D Section D of Acta Crystallographica continues to play a key role in biological crystallography, focusing both on methods and on structural papers and the insights they bring to biology and chemistry. Structural biology is still expanding rapidly, and crystallographic studies have become integral to many areas of biology. As a result, many more journals now publish crystallographic results and Section D competes in a very large field for structural papers. On the other hand, with increasing automation, crystallographic methods are of intense interest and importance, and Section D is pre­ eminent in this area. On average, about half of the papers published by Section D are methodological, with the remainder reporting structural results on biological macromolecules or their complexes. We are pleased that the journal does attract a steady flow of good quality structural papers, at a rate of about 6­10 such publications per month. Many important methodological papers each year are contained within the very popular CCP4 study weekend series. A CCP4 special issue is published each year, with a different theme each time. We are very grateful to the Guest Editors who put these issues together: in 2009, Randy Read, Gerard Kleywegt and Charles Ballard on “Low­Resolution Structure Determination and Validation”; in 2010, Elspeth Garman, Arwen Pearson, Clemens Vonrhein and Charles Ballard on “Experimental phasing and radiation damage” and in 2011, Keith Wilson, Kevin Cowtan, Paul Emsley and Charles Ballard on “From crystal to structure with CCP4”. Other special issues have also focused on methods: in 2009, papers from a workshop on “New Algorithms in Macromolecular Crystallography and Electron Microscopy”, with Navraj Pannu, Raimond Ravelli and Jan Pieter Abrahams as Guest Editors; and in 2010 a special issue on “Neutrons in biology”, brought together by Paul Langan. This latter issue highlights a renewed interest in the applications of neutron scattering. A very troubling issue arose during the past triennium, with the discovery of a series of fabricated protein structures, published in a variety of journals. After a lengthy investigation by the University of Alabama, the host institution of the individual involved, it was concluded that at least 13 protein structures had been fabricated. Two papers published in 1999 by Section D have now been retracted, and similar actions have been taken by other journals. It is probably impossible to eliminate fraud completely, but this event has highlighted the need for rigorous validation of structural results. Sections D and F now require that validation reports be made available for referees, and more sophisticated validation tests are currently being developed. We also note an issue that is of importance to all IUCr journals, and particularly Section D. This is the practice, in some high­profile journals, of describing crystallographic procedures only in supplementary data. This means that citations are not picked up by searches, reducing the credit to the authors of methods papers and the apparent impact of our journal. Editorials raising this issue were published in IUCr journals last year and the issue has been raised with the major journals involved. The technical, visual and production quality of Section D remains superb, and further enhancements of the electronic submission system have made it very user­friendly for editors, authors and referees. The journals office in Chester deserves great credit for this. Publication times are good, at an average of ~ 4.5 months for full articles. The size of the journal, after falling in the last triennium with the launch of Section F, has increased gradually in the curremt triennium from 1294 pages in 2008 to 1354 pages in 2008. The rejection rates in the two triennia were similar at about 12%. Finally we thank the many people who contribute to the success of the journal. We particularly wish to thank those Co­ editors who step down in 2011 after their 9 years of service: Naomi Chayen, Steve Ealick, Mitchell Guss, Hazel Holden, Bill Hunter, Mark Pusey and Peter Timmins. They, together with our other Co­editors, have given much time and

93 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 wisdom to shepherding papers through to acceptance. We also welcome as newly nominated Co­editors Charles Bond, Zygmunt Derewenda, Janet Newman, Randy Read and Marc Schiltz. We also thank our authors and readers; the reviewers whose efforts are critical for maintaining quality; Louise Jones and Simon Glynn for their efforts at the Editorial Office in maintaining superb production quality; and Peter Strickland, as Managing Editor, and Gernot Kostorz, Editor­in­Chief, for their guidance and management. E.N. Baker and Z. Dauter, Editors Recent and forthcoming special issues • CCP4 ­ Low­Resolution Structure Determination and Validation (February 2009) • New Algorithms in X­ray Crystallography and EM (July 2009) • CCP4 – Experimental Phasing and Radiation Damage (April 2010) • Neutrons in Biology (November 2010) • CCP4 – From Crystal to Structure with CCP4 (April 2011) • CCP4 – Model building and refinement and validation (spring 2012) Acta Crystallographica Section D ­ papers submitted (1996­2011)

Acta Crystallographica Section D ­ papers accepted (1996­2011)

Acta Crystallographica Section D ­ citing journals

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 10139 1187 252 416 618 523 611 466 481 398 334 4853

0.41 ACTA CRYSTALLOGR E 1003 999 0 0 1 0 0 0 0 0 0 3 3.87 J MOL BIOL 873 2 14 35 58 43 39 38 45 30 22 547 5.33 J BIOL CHEM 743 3 8 28 47 42 44 25 31 23 19 473 2.26 ACTA CRYSTALLOGR D 732 21 44 42 62 58 47 45 27 23 33 330

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Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest 0.55 ACTA CRYSTALLOGR F 515 5 14 30 51 36 27 23 10 8 8 303 3.23 BIOCHEMISTRY­US 477 1 13 18 26 21 36 18 14 23 16 291 3.09 PROTEINS 368 1 3 9 19 15 21 14 25 10 21 230 ALL OTHERS (311) 311 5 8 13 17 26 35 27 38 22 32 88 9.43 P NATL ACAD SCI USA 258 3 4 10 16 20 15 6 9 9 5 161 5.9 STRUCTURE 201 0 6 9 11 7 12 8 12 9 8 119 2.94 PROTEIN SCI 186 0 3 5 17 12 11 4 12 6 5 111 3.04 FEBS J 144 1 3 3 10 5 3 7 6 11 5 90 3.02 J APPL CRYSTALLOGR 136 4 4 8 12 13 14 8 10 6 10 47 34.48 NATURE 128 1 2 2 9 2 4 2 11 6 5 84 8.58 J AM CHEM SOC 128 2 3 2 5 2 11 6 9 3 4 81 4.35 PLOS ONE 125 0 1 9 15 10 10 4 7 4 3 62 2.55 BIOCHEM BIOPH RES CO 120 1 2 3 2 4 5 7 2 3 4 87 4.8 J MED CHEM 120 0 1 1 8 4 17 8 0 6 0 75 7.48 NUCLEIC ACIDS RES 116 1 4 6 4 5 5 5 9 4 2 71 8.99 EMBO J 103 0 1 3 10 5 1 1 2 6 3 71

Acta Crystallographica Section D ­ citation report by issue Special issues are shaded.

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1a 0 17 14.6 1 0 12 3.3 1 0 13 10.2 2 0 11 5.8 2b 0 12 223 2 0 14 19.9 3 0 13 4.1 3 0 13 2.5 3 0 13 0.5 4 0 14 4.7 4 0 14 1.3 4d 0 18 8.6 5 0 15 3.8 5 0 12 3.7 5 0 15 1 6 0 12 4 6 0 12 4 6 0 11 0.3 7 0 11 5.2 7c 0 13 2.9 7 0 13 0.5 8 0 11 3.6 8 0 17 1.6 8 0 12 0.1 9 0 13 2.5 9 0 17 2.4 9 0 11 0.2 10 0 9 2.8 10 0 12 2.8 10 0 8 0.1 11 0 12 3.4 11 0 11 0.7 11e 0 25 0.3 12 0 13 3.8 12 0 13 1 12 0 12 0 (a) CCP4 ­ Molecular replacement; (b) CCP4 ­ Low­Resolution Structure Determination and Validation; (c) New Algorithms in X­ray Crystallography and EM; (d) CCP4 – Experimental Phasing and Radiation Damage; (e) Neutrons in Biology.

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Acta Crystallographica Section D ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered research papers 135 135 0 5.3 136 136 0 21.9 148 148 0 4.1 short 13 13 0 3.8 16 16 0 2.5 11 11 0 0.2 communications letters to the editor 2 2 0 4 2 2 0 2.5 1 1 0 0 essays 0 0 0 0 1 1 0 1 0 0 0 0 addenda and errata 0 0 0 0 1 1 0 0 1 1 0 0 book reviews 0 0 0 0 1 0 1 0 1 0 1 0 editorial 1 1 0 4 1 1 0 0 4 4 0 0.8 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography issue preface 1 0 1 0 1 0 1 0 1 0 1 0 obituaries 0 0 0 0 1 1 0 0 0 0 0 0

Acta Crystallographica Section D ­ highly cited papers (2000­2011)

Year Volume Part First ISI Authors Title page citations 2004 60 12_1 2126 6095 Emsley, P.; Cowtan, K. Coot: model­building tools for molecular graphics 2009 65 2 148 2823 Spek, A.L. Structure validation in chemical crystallography 2002 58 11 1948 1144 Adams, P.D.; Grosse­ PHENIX: building new software for automated crystallographic Kunstleve, R.W.; Hung, structure determination L.W.; et al. 2000 56 8 965 1122 Terwilliger, T.C. Maximum­likelihood density modification 2001 57 1 122 1017 Winn, M.D.; Isupov, M.N.; Use of TLS parameters to model anisotropic displacements in Murshudov, G.N. macromolecular refinement 2005 61 4 458 940 McCoy, A.J.; Grosse­ Likelihood­enhanced fast translation functions Kunstleve, R.W.; Storoni, L.C.; et al. 2004 60 12_1 2256 898 Krissinel, E.; Henrick, K. Secondary­structure matching (SSM), a new tool for fast protein structure alignment in three dimensions 2002 58 10_2 1772 875 Schneider, T.R.; Sheldrick, Substructure solution with SHELXD G.M. 2004 60 8 1355 794 Schuttelkopf, A.W.; van PRODRG: a tool for high­throughput crystallography of protein­ Aalten, D.M.F. ligand complexes 2004 60 3 432 694 Storoni, L.C.; McCoy, A.J.; Likelihood­enhanced fast rotation functions Read, R.J. 2001 57 10 1367 541 Navaza, J. Implementation of molecular replacement in AMoRe 2002 58 6_1 899 530 Berman, H.M.; Battistuz, T.; The Protein Data Bank Bhat, T.N.; et al. 2000 56 12 1622 462 Vagin, A.; Teplyakov, A. An approach to multi­copy search in molecular replacement 2001 57 10 1373 445 Read, R.J. Pushing the boundaries of molecular replacement with maximum likelihood 2006 62 1 72 444 Evans, P. Scaling and assessment of data quality 2003 59 7 1131 391 Potterton, E.; Briggs, P.; A graphical user interface to the CCP4 program suite Turkenburg, M.; et al. 2006 62 1 48 346 Leslie, A.G.W. The integration of macromolecular diffraction data 2003 59 1 38 332 Terwilliger, T.C. Automated main­chain model building by template matching and iterative fragment extension

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2006 62 4 439 325 Painter, J.; Merritt, E.A. Optimal description of a protein structure in terms of multiple groups undergoing TLS motion 2001 57 10 1445 298 Perrakis, A.; Harkiolaki, M.; ARP/wARP and molecular replacement Wilson, K.S.; et al.

Acta Crystallographica Section D ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 1 0 125 research papers 63 Long, F., Vagin, A.A., Young, P., BALBES: a molecular­replacement pipeline Murshudov, G.N. 1 0 61 research papers 43 Terwilliger, T.C., Grosse­Kunstleve, Iterative model building, structure refinement and R.W., Afonine, P.V., Moriarty, density modification with the PHENIX AutoBuild N.W., Zwart, P.H., Hung, L.­W., wizard Read, R.J., Adams, P.D. 1 0 49 research papers 35 Cohen, S.X., Ben Jelloul, M., Long, ARP/wARP and molecular replacement: the next F., Vagin, A., Knipscheer, P., generation Lebbink, J., Sixma, T.K., Lamzin, V.S., Murshudov, G.N., Perrakis, A. 2 0 158 research papers 28 Moukhametzianov, R., Burghammer, Protein crystallography with a micrometre­sized M., Edwards, P.C., Petitdemange, S., synchrotron­radiation beam Popov, D., Fransen, M., McMullan, G., Schertler, G.F.X., Riekel, C. 1 0 33 research papers 24 Lebedev, A.A., Vagin, A.A., Model preparation in MOLREP and examples of Murshudov, G.N. model improvement using X­ray data 3 0 257 research papers 22 Dokmanic, I., Sikic, M., Tomic, S. Metals in proteins: correlation between the metal­ion type, coordination number and the amino­acid residues involved in the coordination 1 0 99 research papers 19 Zwart, P.H., Grosse­Kunstleve, Surprises and pitfalls arising from R.W., Lebedev, A.A., Murshudov, (pseudo)symmetry G.N., Adams, P.D. 4 0 425 research papers 17 Sanishvili, R., Nagarajan, V., Yoder, A 7 microm mini­beam improves diffraction data D., Becker, M., Xu, S., Corcoran, S., from small or imperfect crystals of macromolecules Akey, D.L., Smith, J.L., Fischetti, R.F. 12 0 1210 research papers 13 Soltis, S.M., Cohen, A.E., Deacon, New paradigm for macromolecular crystallography A., Eriksson, T., Gonzalez, A., experiments at SSRL: automated crystal screening McPhillips, S., Chui, H., Dunten, P., and remote data collection Hollenbeck, M., Mathews, I., Miller, M., Moorhead, P., Phizackerley, R.P., Smith, C., Song, J., van dem Bedem, H., Ellis, P., Kuhn, P., McPhillips, T., Sauter, N., Sharp, K., Tsyba, I., Wolf, G.

Acta Crystallographica Section D ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 2 0 148 research papers 2823 Spek, A.L. Structure validation in chemical crystallography 6 0 567 research papers 24 Adams, P.D., Mustyakimov, M., Generalized X­ray and neutron crystallographic Afonine, P.V., Langan, P. analysis: more accurate and complete structures for biological macromolecules 5 0 510 short 18 Bond, C.S., Schuttelkopf, A.W. ALINE: a WYSIWYG protein­sequence alignment communications editor for publication­quality alignments 2 0 176 research papers 11 Joosten, R.P., Womack, T., Vriend, Re­refinement from deposited X­ray data can deliver G., Bricogne, G. improved models for most PDB entries 2 0 156 research papers 10 Lutteke, T. Analysis and validation of carbohydrate three­ dimensional structures 2 0 186 research papers 10 Korkhov, V.M., Tate, C.G. An emerging consensus for the structure of EmrE

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Issue Part First page Paper category ISI Authors Title citation 1 0 34 research papers 10 Chen, Z., de Serrano, V., Betts, L., Distal histidine conformational flexibility in Franzen, S. dehaloperoxidase from Amphitrite ornata 10 0 1089 research papers 10 Panjikar, S., Parthasarathy, V., On the combination of molecular replacement and Lamzin, V.S., Weiss, M.S., Tucker, single­wavelength anomalous diffraction phasing for P.A. automated structure determination 2 0 128 research papers 9 Brunger, A.T., DeLaBarre, B., X­ray structure determination at low resolution Davies, J.M., Weis, W.I. 6 0 582 research papers 9 Terwilliger, T.C., Adams, P.D., Decision­making in structure solution using Read, R.J., McCoy, A.J., Moriarty, Bayesian estimates of map quality: the PHENIX N.W., Grosse­Kunstleve, R.W., AutoSol wizard Afonine, P.V., Zwart, P.H., Hung, L.­W. 3 0 297 short 8 Urzhumtseva, L., Afonine, P.V., Crystallographic model quality at a glance communications Adams, P.D., Urzhumtsev, A. 10 0 1074 research papers 7 Moriarty, N.W., Grosse­Kunstleve, electronic Ligand Builder and Optimization R.W., Adams, P.D. Workbench (eLBOW): a tool for ligand coordinate and restraint generation 7 0 659 research papers 7 Schmeisser, M., Heisen, B.C., Parallel, distributed and GPU computing Luettich, M., Busche, B., Hauer, F., technologies in single­particle electron microscopy Koske, T., Knauber, K.­H., Stark, H. 1 0 24 research papers 6 Friemann, R., Lee, K., Brown, E.N., Structures of the multicomponent Rieske non­heme Gibson, D.T., Eklund, H., iron toluene 2,3­dioxygenase enzyme system Ramaswamy, S. 2 0 112 research papers 6 Brueckner, F., Armache, K.­J., Structure­function studies of the RNA polymerase II Cheung, A., Damsma, G.E., elongation complex Kettenberger, H., Lehmann, E., Sydow, J., Cramer, P. 5 0 485 research papers 6 Dominiak, P.M., Volkov, A., Combining crystallographic information and an Dominiak, A.P., Jarzembska, K.N., aspherical­atom data bank in the evaluation of the Coppens, P. electrostatic interaction energy in an enzyme­ substrate complex: influenza neuraminidase inhibition 3 0 284 research papers 6 Johnas, S.K.J., Dittrich, B., Meents, Charge­density study on cyclosporine A A., Messerschmidt, M., Weckert, E.F. 7 0 651 research papers 6 Siebert, X., Navaza, J. UROX 2.0: an interactive tool for fitting atomic models into electron­microscopy reconstructions 2 0 134 research papers 6 Kleywegt, G.J. On vital aid: the why, what and how of validation

Acta Crystallographica Section D ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 2 0 213 research papers 152 Adams, P.D., Afonine, P.V., PHENIX: a comprehensive Python­based system for Bunkoczi, G., Chen, V.B., Davis, macromolecular structure solution I.W., Echols, N., Headd, J.J., Hung, L.­W., Kapral, G.J., Grosse­ Kunstleve, R.W., McCoy, A.J., Moriarty, N.W., Oeffner, R., Read, R.J., Richardson, D.C., Richardson, J.S., Terwilliger, T.C., Zwart, P.H. 4 0 486 research papers 109 Emsley, P., Lohkamp, B., Scott, Features and development of Coot W.G., Cowtan, K. 2 0 125 research papers 100 Kabsch, W. XDS 1 0 12 research papers 75 Chen, V.B., Arendall, W.B., Headd, MolProbity: all­atom structure validation for J.J., Keedy, D.A., Immormino, R.M., macromolecular crystallography Kapral, G.J., Murray, L.W., Richardson, J.S., Richardson, D.C.

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Issue Part First page Paper category ISI Authors Title citation 1 0 22 research papers 45 Vagin, A., Teplyakov, A. Molecular replacement with MOLREP 2 0 133 research papers 21 Kabsch, W. Integration, scaling, space­group assignment and post­refinement 4 0 426 research papers 6 Borek, D., Cymborowski, M., Diffraction data analysis in the presence of radiation Machius, M., Minor, W., damage Otwinowski, Z. 4 0 470 research papers 6 Cowtan, K. Recent developments in classical density modification 4 0 381 research papers 6 Paithankar, K.S., Garman, E.F. Know your dose: RADDOSE 4 0 339 research papers 5 Garman, E.F. Radiation damage in macromolecular crystallography: what is it and why should we care? 4 0 479 research papers 5 Sheldrick, G.M. Experimental phasing with SHELXC/D/E: combining chain tracing with density modification 11 0 1153 research papers 4 Afonine, P.V., Mustyakimov, M., Joint X­ray and neutron refinement with Grosse­Kunstleve, R.W., Moriarty, phenix.refine N.W., Langan, P., Adams, P.D. 4 0 409 research papers 4 Bourenkov, G.P., Popov, A.N. Optimization of data collection taking radiation damage into account

Acta Crystallographica Section D ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 111918 PDF downloads in 2010 = 174716 Total downloads in 2010 = 286634

Volume Issue First page Paper category Total Authors Title downloads 66 1 1 editorial 1990 Dauter, Z. and Baker, E.N. Black sheep among the flock of protein structures 66 2 213 research papers 1888 Adams, P.D., Afonine, P.V., PHENIX: a comprehensive Bunkoczi, G., Chen, V.B., Davis, Python­based system for I.W., Echols, N., Headd, J.J., Hung, macromolecular structure solution L.­W., Kapral, G.J., Grosse­Kunstleve, R.W., McCoy, A.J., Moriarty, N.W., Oeffner, R., Read, R.J., Richardson, D.C., Richardson, J.S., Terwilliger, T.C. and Zwart, P.H. 66 4 486 research papers 1431 Emsley, P., Lohkamp, B., Scott, W.G. Features and development of Coot and Cowtan, K. 60 12 2126 research papers 1212 Emsley, P. and Cowtan, K. Coot: model­building tools for molecular graphics 66 1 110 international union 1126 Notes for authors 2010 of crystallography 62 10 1218 research papers 1095 Berrow, N.S., Bussow, K., Coutard, Recombinant protein expression B., Diprose, J., Ekberg, M., Folkers, and solubility screening in G.E., Levy, N., Lieu, V., Owens, R.J., Escherichia coli: a comparative Peleg, Y., Pinaglia, C., Quevillon­ study Cheruel, S., Salim, L., Scheich, C., Vincentelli, R. and Busso, D. 55 10 1703 research papers 901 Dauter, Z. Data­collection strategies 66 2 125 research papers 890 Kabsch, W. XDS 66 2 222 addenda and errata 821 Retraction of articles by H. M. Krishna Murthy et al. 66 1 12 research papers 808 Chen, V.B., Arendall, W.B., Headd, MolProbity: all­atom structure J.J., Keedy, D.A., Immormino, R.M., validation for macromolecular Kapral, G.J., Murray, L.W., crystallography Richardson, J.S. and Richardson, D.C.

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Acta F agenda

Euroforum Infantes, San Lorenzo de El Escorial, Spain 21 August, 09:45­10:30, Sala07 CHAIR: Howard Einspahr/Manfred Weiss Attendees: Acta F Editors and Co­editors, and any other interested Editors IUCr staff attending: Louise Jones

1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. JOURNAL DEVELOPMENT 2.1. Scientific development Should we introduce mandatory use of templates/online tool for crystallization data? Should each article have a mandatory standard table? Should we include standard R­factor formulae? What should be done about crystallization communications with extra data? Can we have better guidelines? If extra structural data appear in crystallization communications should they be removed or the category changed? Laboratory communications ­ have the submissions so far kept to the original description? Are there any new related scientific areas that are developing that the journal should cover? If yes, should an appointment be made to the Board to cover this area? Does the expertise on the Board cover the aims and scope of the journal well, or are new appointments needed? 2.2. Submissions How can we encourage more high­quality submissions to Section F? Are there any ideas on how an increase in submissions might be achieved? What sort of papers should we be trying to attract? Division between Sections F and D ­ are the Editors clear on guidelines and transfers? 2.3. Impact factor Is there any way that the journal impact factor can be increased? Are there particular authors that should be encouraged to write for the journal? 2.4. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? Average paper length and publication times for Acta F (2005­2010)

Year Average length (pages) Average publication time (months) 2010 4.5 3.6 2009 4 2.8 2008 4 2.6 2007 3.9 2.4 2006 3.8 2.3 2005 3.5 2.2

3. JOURNAL DESIGN Is the present design of the online journal satisfactory? Are there any areas that can be improved on or any items that need to be included or made more prominent? Do the editors think the journal could be open access?

100 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

3.1. Covers There is a tool for the Editors to use to prepare cover illustrations. Would Co­editors like to use this too?

4. REVIEW BOARD A review board (i.e. a set of reviewers who agree to handle a defined number of papers per year for the journal) has been in place for over a year. This item gives a chance to discuss the review board and how well it is working.

5. SPECIAL ISSUES How successful have special issues been? Are there areas on which special issues should be commissioned? How can we ensure good editors for special issues? Should virtual special issues be considered? If yes, what topics should they cover.

6. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors.

7. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

101 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX F ­ Information on Section F Numbers at a glance Acta Crystallographica Section F

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 142 >3800 142 100273 0.56 22 of 25

Journal profile Acta Crystallographica Section F: Structural Biology and Crystallization Communications is a rapid all­electronic journal, which provides a home for short communications on the crystallization and structure of biological macromolecules. Structures determined through structural genomics initiatives or from iterative studies such as those used in the pharmaceutical industry are particularly welcomed. Acta Cryst. F is essential for all those interested in structural biology including molecular biologists, biochemists, crystallization specialists, structural biologists, biophysicists, pharmacologists and other life scientists.

Triennial report

Acta Crystallographica Section F Section F was launched as the IUCr's first online­only biological journal in 2005. In its second triennium, the journal solidified its position as the home for the rapid publication of structure and crystallization communications on biological macromolecules. In 2008­2010 the journal published 990 papers and 4190 pages. The average time from submission to publication, including peer review, rose from an average of 2.3 months in the previous triennium to 3.5 months in 2010, a rise that we suspect reflects an increase in the length of papers (from 3.8 to 4.5 pages) and closer editorial scruitiny sparked by the discovery in 2009 that fabricated structures had been published in a number of important journals.

The initiative to develop a streamlined route from database deposition to publication was completed in 2008. Further evolution, however, has produced dramatic new capabilities, principally a tool for authors for drafting either crystallization or structure communications, including tables, figures, and text. Two important new initiatives were launched in the triennium. The first is the creation of a referee panel, a group of about 30 experienced scientists who have agreed to referee 12 papers a year, to reply to requests promptly and to return reports within two weeks. The panel is now in its second year of operation and has reduced referee recruitment delays and provided expert reports, thereby helping to improve scientific quality while at the same time helping to hold down publication times. It has also provided a pool of potential recruits for new Co­editors and two panel members were appointed as Co­editors in 2010. The second initiative is to provide a dedicated platform for publication of papers from individual structural genomics consortia. The first instance was a special section in the December 2009 issue for eight papers from the RIKEN­UK collaboration. The second was the entire October 2010 issue, which contained some 30 articles from JCSG, the Scripps­ based consortium led by Ian Wilson. A second special issue is now in preparation to highlight the product of the Seattle­ based SSGCID, which focuses on the structural genomics of infectious diseases. Each of the special issues was made entirely open access at the request of the consortia. The journal remains a high­quality publication and has been included in Medline and other abstracting and indexing services. Its first impact factor, for 2007 announced in 2008, was 0.645 and, for 2008 and 2009, impact factors were 0.606 and 0.551, respectively. Howard Einspahr and Manfred Weiss, Editors

Recent and forthcoming special issues • Joint Center for Structural Genomics Special Issue (October 2010) • SSGCID (Seattle Structural Genomics Center for Infectious Disease) special issue (Summer 2011)

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Acta Crystallographica Section F ­ papers submitted (2004­2011)

Acta Crystallographica Section F ­ papers accepted (2004­2011)

Acta Crystallographica Section F ­ citing journals

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 647 52 162 153 149 129 1 0 0 1 0 0

ALL OTHERS (153) 153 4 17 50 45 35 1 0 0 1 0 0 0.55 ACTA CRYSTALLOGR F 53 9 22 11 9 2 0 0 0 0 0 0 3.87 J MOL BIOL 39 7 15 6 6 5 0 0 0 0 0 0 5.33 J BIOL CHEM 32 2 13 6 6 5 0 0 0 0 0 0 3.09 PROTEINS 19 1 5 5 4 4 0 0 0 0 0 0 2.26 ACTA CRYSTALLOGR D 18 3 3 4 2 6 0 0 0 0 0 0 9.43 P NATL ACAD SCI USA 17 4 3 3 4 3 0 0 0 0 0 0 2.48 BBA­PROTEINS PROTEOM 16 2 6 3 3 2 0 0 0 0 0 0 3.23 BIOCHEMISTRY­US 15 0 5 1 6 3 0 0 0 0 0 0 3.04 FEBS J 13 0 5 3 2 3 0 0 0 0 0 0 3.94 J BACTERIOL 12 1 2 3 2 4 0 0 0 0 0 0 1.33 BIOSCI BIOTECH BIOCH 11 2 2 2 3 2 0 0 0 0 0 0 4.35 PLOS ONE 9 1 2 1 1 4 0 0 0 0 0 0 2.55 BIOCHEM BIOPH RES CO 8 3 1 1 2 1 0 0 0 0 0 0 8.58 J AM CHEM SOC 8 0 3 3 0 2 0 0 0 0 0 0 5.15 J VIROL 7 0 1 1 4 1 0 0 0 0 0 0 1.27 COMPUT BIOL MED 6 0 0 1 3 2 0 0 0 0 0 0 2.4 J MOL CATAL B­ENZYM 6 1 2 0 1 2 0 0 0 0 0 0

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Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest 3.54 FEBS LETT 6 3 1 0 2 0 0 0 0 0 0 0 1.76 PROTEIN PEPTIDE LETT 6 0 1 3 2 0 0 0 0 0 0 0

Acta Crystallographica Section F ­ citation report by issue

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1 0 530 1 1 0 274 1.2 1 0 291 1.1 2 0 321 1.2 2 0 291 1.1 2 0 324 0.7 3 0 144 1.5 3 0 277 1 3 0 264 0.7 4 0 182 1.4 4 0 332 1.1 4 0 337 0.6 5 0 269 1.1 5 0 311 1 5 0 286 0.6 6 0 295 1.1 6 0 320 0.8 6 0 315 0.6 7 0 265 1.4 7 0 331 0.9 7 0 409 0.4 8 0 353 1.3 8 0 432 0.8 8 0 393 0.4 9 0 272 1.5 9 0 307 0.6 9 0 319 0.3 10 0 264 1.3 10 0 341 0.6 10b 0 320 0.3 11 0 297 0.9 11 0 508 0.6 11 0 0 0 12 0 362 0.8 12a 0 438 0.5 12 0 0 0 (a) RIKEN­UKarticles; (b) Joint Center for Structural Genomics Special Issue

Acta Crystallographica Section F ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered crystallization 246 246 0 1.5 271 271 0 0.9 260 260 0 0.3 communications structural 0 0 0 0 50 50 0 0.7 102 101 1 0.8 communications laboratory 0 0 0 0 1 1 0 2 6 6 0 1.7 communications addenda and errata 3 3 0 0.3 1 1 0 0 4 4 0 0 editorial 5 5 0 0.6 2 2 0 0 4 4 0 0 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography books received 1 0 1 0 0 0 0 0 0 0 0 0

Acta Crystallographica Section F ­ highly cited papers (2005­2011)

Year Volume Part First ISI Authors Title page citations 2010 66 10 1143 26 Krishna, S.S.; Weekes, D.; TOPSAN: use of a collaborative environment for annotating, Bakolitsa, C.; et al. analyzing and disseminating data on JCSG and PSI structures 2005 61 1 14 25 Holton, S.J.; Dairou, J.; Structure of Mesorhizobium loti arylamine N­acetyltransferase 1 Sandy, J.; et al.

104 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2006 62 10 944 18 Williams, G.J.; Johnson, K.; Structure of the heterotrimeric PCNA from Sulfolobus solfataricus Rudolf, J.; et al. 2005 61 3 258 18 Anderson, A.C. Two crystal structures of dihydrofolate reductase­thymidylate synthase from Cryptosporidium hominis reveal protein­ligand interactions including a structural basis for observed antifolate resistance 2007 63 9 751 16 Wada, J.; Suzuki, R.; Purification, crystallization and preliminary X­ray analysis of the Fushinobu, S.; et al. galacto­N­biose­/lacto­N­biose I­binding protein (GL­BP) of the ABC transporter from Bifidobacterium longum JCM1217 2006 62 10 962 16 Faehnle, C.R.; Liu, X.Y.; The initial step in the archaeal aspartate biosynthetic pathway Pavlovsky, A.; et al. catalyzed by a monofunctional aspartokinase 2007 63 1 42 15 Blum, M.M.; Koglin, A.; Preliminary time­of­flight neutron diffraction study on diisopropyl Ruterjans, H.; et al. fluorophosphatase (DFPase) from Loligo vulgaris 2006 62 11 1116 15 Kefala, G.; Weiss, M.S. Cloning, expression, purification, crystallization and preliminary X­ ray diffraction analysis of DapA (Rv2753c) from Mycobacterium tuberculosis 2006 62 3 175 15 Arakaki, T.; Le Trong, I.; Structure of Lmaj006129AAA, a hypothetical protein from Phizicky, E.; et al. Leishmania major 2005 61 6 541 15 Wood, C.M.; Nicholson, High­resolution structure of the native histone octamer J.M.; Lambert, S.J.; et al. 2007 63 6 466 14 Yajima, S.; Hara, K.; Iino, Structure of 1­deoxy­D­xylulose 5­phosphate reductoisomerase in a D.; et al. quaternary complex with a magnesium ion, NADPH and the antimalarial drug fosmidomycin 2006 62 3 306 14 Budayova­Spano, M.; A preliminary neutron diffraction study of rasburicase, a Bonnete, F.; Ferte, N.; et al. recombinant urate oxidase enzyme, complexed with 8­azaxanthin 2006 62 1 6 14 Budayova­Spano, M.; Production and X­ray crystallographic analysis of fully deuterated Fisher, S.Z.; Dauvergne, human carbonic anhydrase II M.T.; et al. 2007 63 9 723 13 Ngamelue, M.N.; Homma, Crystallization and X­ray structure of full­length recombinant K.; Lockridge, O.; et al. human butyrylcholinesterase 2007 63 1 1 13 Dias, M.V.B.; Faim, L.M.; Effects of the magnesium and chloride ions and shikimate on the Vasconcelos, IB; et al. structure of shikimate kinase from Mycobacterium tuberculosis 2006 62 4 376 13 Tsukazaki, T.; Mori, H.; Purification, crystallization and preliminary X­ray diffraction of Fukai, S.; et al. SecDF, a translocon­associated membrane protein, from Thermus thermophilus 2005 61 10 935 13 Pokorny, R.; Klar, T.; Crystallization and preliminary X­ray analysis of cryptochrome 3 Essen, L.O.; et al. from Arabidopsis thaliana 2007 63 3 150 12 Barinka, C.; Starkova, J.; A high­resolution structure of ligand­free human glutamate Konvalinka, J.; et al. carboxypeptidase II 2006 62 4 368 12 Numata, T.; Ikeuchi, Y.; Crystallization and preliminary X­ray analysis of the tRNA Fukai, S.; et al. thiolation enzyme MnmA from Escherichia coli complexed with tRNA(Glu) 2006 62 4 415 12 Albrecht, R.; Zeth, K.; Expression, crystallization and preliminary X­ray crystallographic Soding, J.; et al. studies of the outer membrane protein OmpW from Escherichia coli

Acta Crystallographica Section F ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 4 0 270 crystallization 9 Kovalevsky, A.Y., Chatake, T., Preliminary time­of­flight neutron diffraction study communications Shibayama, N., Park, S.­Y., of human deoxyhemoglobin Ishikawa, T., Mustyakimov, M., Fisher, S.Z., Langan, P., Morimoto, Y. 6 0 537 crystallization 8 Weiss, K.L., Meilleur, F., Blakeley, Preliminary neutron crystallographic analysis of communications M.P., Myles, D.A.A. selectively CH3­protonated deuterated rubredoxin from Pyrococcus furiosus

105 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 1 0 14 crystallization 8 Walter, T.S., Mancini, E.J., Kadlec, Semi­automated microseeding of nanolitre communications J., Graham, S.C., Assenberg, R., crystallization experiments Ren, J., Sainsbury, S., Owens, R.J., Stuart, D.I., Grimes, J.M., Harlos, K. 11 0 1003 crystallization 7 Matsumura, H., Adachi, M., Crystallization and preliminary neutron diffraction communications Sugiyama, S., Okada, S., Yamakami, studies of HIV­1 protease cocrystallized with M., Tamada, T., Hidaka, K., inhibitor KNI­272 Hayashi, Y., Kimura, T., Kiso, Y., Kitatani, T., Maki, S., Yoshikawa, H.Y., Adachi, H., Takano, K., Murakami, S., Inoue, T., Kuroki, R., Mori, Y. 5 0 391 crystallization 7 Piao, S., Xu, Y., Ha, N.­C. Crystallization and preliminary X­ray communications crystallographic analysis of MacA from Actinobacillus actinomycetemcomitans 6 0 487 structural 7 Iino, H., Naitow, H., Nakamura, Y., Crystallization screening test for the whole­cell genomics Nakagawa, N., Agari, Y., Kanagawa, project on Thermus thermophilus HB8 communications M., Ebihara, A., Shinkai, A., Sugahara, M., Miyano, M., Kamiya, N., Yokoyama, S., Hirotsu, K., Kuramitsu, S. 10 0 893 protein structure 7 Lu, S., Smith, C.D., Yang, Z., Pruett, Structure of nicotinic acid mononucleotide communications P.S., Nagy, L., McCombs, D., adenylyltransferase from Bacillus anthracis DeLucas, L.J., Brouillette, W.J., Brouillette, C.G. 7 0 659 crystallization 7 Burgess, B.R., Dobson, R.C.J., Purification, crystallization and preliminary X­ray communications Dogovski, C., Jameson, G.B., Parker, diffraction studies to near­atomic resolution of M.W., Perugini, M.A. dihydrodipicolinate synthase from methicillin­ resistant Staphylococcus aureus 11 0 991 crystallization 7 Newman, J., Pham, T.M., Peat, T.S. Phoenito experiments: combining the strengths of communications commercial crystallization automation 5 0 378 crystallization 7 Teixeira, S.C.M., Blakeley, M.P., A preliminary neutron crystallographic study of communications Leal, R.M.F., Mitchell, E.P., Forsyth, thaumatin V.T. 3 0 221 crystallization 7 Higgins, M.K. Overproduction, purification and crystallization of a communications chondroitin sulfate A­binding DBL domain from a Plasmodium falciparum var2csa­encoded PfEMP1 protein 4 0 258 crystallization 6 Assenberg, R., Delmas, O., Graham, Expression, purification and crystallization of a communications S.C., Verma, A., Berrow, N., Stuart, lyssavirus matrix (M) protein D.I., Owens, R.J., Bourhy, H., Grimes, J.M. 10 0 880 protein structure 6 Veesler, D., Blangy, S., Cambillau, There is a baby in the bath water: AcrB communications C., Sciara, G. contamination is a major problem in membrane­ protein crystallization 9 0 772 protein structure 6 Xu, G., Li, X., Andrew, P.W., Structure of the catalytic domain of Streptococcus communications Taylor, G.L. pneumoniae sialidase NanA 12 0 1092 protein structure 6 Devenish, S.R.A., Gerrard, J.A., The high­resolution structure of dihydrodipicolinate communications Jameson, G.B., Dobson, R.C.J. synthase from Escherichia coli bound to its first substrate, pyruvate

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Acta Crystallographica Section F ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 4 0 406 crystallization 6 Petit­Haertlein, I., Blakeley, M.P., Perdeuteration, purification, crystallization and communications Howard, E., Hazemann, I., Mitschler, preliminary neutron diffraction of an ocean pout A., Haertlein, M., Podjarny, A. type III antifreeze protein 2 0 188 crystallization 6 Voss, J.E., Scally, S.W., Taylor, Expression, purification, crystallization and communications N.L., Dogovski, C., Alderton, M.R., preliminary X­ray diffraction analysis of Hutton, C.A., Gerrard, J.A., Parker, dihydrodipicolinate synthase from Bacillus anthracis M.W., Dobson, R.C.J., Perugini, in the presence of pyruvate M.A. 1 0 55 crystallization 5 Neiers, F., Madhurantakam, C., Cloning, expression, purification, crystallization and communications Falker, S., Normark, S., Henriques­ preliminary X­ray analysis of the pilus­associated Normark, B., Achour, A. sortase C from Streptococcus pneumoniae 3 0 232 crystallization 5 Leal, R.M.F., Teixeira, S.C.M., A preliminary neutron crystallographic study of an communications Blakeley, M.P., Mitchell, E.P., A­DNA crystal Forsyth, V.T. 2 0 84 protein structure 5 Pedersen, H.L., Willassen, N.P., The first structure of a cold­adapted superoxide communications Leiros, I. dismutase (SOD): biochemical and structural characterization of iron SOD from Aliivibrio salmonicida 5 0 495 crystallization 5 Fisher, S.Z., Kovalevsky, A.Y., Preliminary joint neutron and X­ray crystallographic communications Domsic, J.F., Mustyakimov, M., study of human carbonic anhydrase II Silverman, D.N., McKenna, R., Langan, P. 2 0 163 crystallization 5 Leung, D.W., Ginder, N.D., Nix, Expression, purification, crystallization and communications J.C., Basler, C.F., Honzatko, R.B., preliminary X­ray studies of the Ebola VP35 Amarasinghe, G.K. interferon inhibitory domain 12 0 1258 structural 4 Kolenko, P., Skalova, T., Vanek, O., The high­resolution structure of the extracellular communications Stepankova, A., Duskova, J., Hasek, domain of human CD69 using a novel polymer J., Bezouska, K., Dohnalek, J. 9 0 878 crystallization 4 Ogata, H., Stolle, P., Stehr, M., Crystallization and preliminary X­ray analysis of the communications Auling, G., Lubitz, W. small subunit (R2F) of native ribonucleotide reductase from Corynebacterium ammoniagenes 6 0 632 crystallization 4 Fujimoto, Z., Ichinose, H., Harazono, Crystallization and preliminary crystallographic communications K., Honda, M., Uzura, A., Kaneko, analysis of [beta]­l­arabinopyranosidase from S. Streptomyces avermitilis NBRC14893 5 0 463 crystallization 4 Whitney, J.C.C., Neculai, A.M., Expression, refolding, crystallization and communications Ohman, D.E., Howell, P.L. preliminary X­ray analysis of Pseudomonas aeruginosa AlgE 7 0 715 crystallization 4 Mitchell, M., Nam, H.­J., Carter, A., Production, purification and preliminary X­ray communications McCall, A., Rence, C., Bennett, A., crystallographic studies of adeno­associated virus Gurda, B., McKenna, R., Porter, M., serotype 9 Sakai, Y., Byrne, B.J., Muzyczka, N., Aslanidi, G., Zolotukhin, S., Agbandje­McKenna, M. 3 0 253 crystallization 4 Atkinson, S.C., Dobson, R.C.J., Crystallization and preliminary X­ray analysis of communications Newman, J.M., Gorman, M.A., dihydrodipicolinate synthase from Clostridium Dogovski, C., Parker, M.W., botulinum in the presence of its substrate pyruvate Perugini, M.A.

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Acta Crystallographica Section F ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 10 0 1143 structural 26 Krishna, S.S., Weekes, D., Bakolitsa, TOPSAN: use of a collaborative environment for communications C., Elsliger, M.­A., Wilson, I.A., annotating, analyzing and disseminating data on Godzik, A., Wooley, J. JCSG and PSI structures 10 0 1245 structural 4 Kumar, A., Lomize, A., Jin, K.K., Open and closed conformations of two SpoIIAA­ communications Carlton, D., Miller, M.D., like proteins (YP_749275.1 and YP_001095227.1) Jaroszewski, L., Abdubek, P., provide insights into membrane association and Astakhova, T., Axelrod, H.L., Chiu, ligand binding H.­J., Clayton, T., Das, D., Deller, M.C., Duan, L., Feuerhelm, J., Grant, J.C., Grzechnik, A., Han, G.W., Klock, H.E., Knuth, M.W., Kozbial, P., Krishna, S.S., Marciano, D., McMullan, D., Morse, A.T., Nigoghossian, E., Okach, L., Reyes, R., Rife, C.L., Sefcovic, N., Tien, H.J., Trame, C.B., van den Bedem, H., Weekes, D., Xu, Q., Hodgson, K.O., Wooley, J., Elsliger, M.­A., Deacon, A.M., Godzik, A., Lesley, S.A., Wilson, I.A. 10 0 1198 structural 4 Bakolitsa, C., Bateman, A., Jin, K.K., The structure of Jann_2411 (DUF1470) from communications McMullan, D., Krishna, S.S., Miller, Jannaschia sp. at 1.45 A resolution reveals a new M.D., Abdubek, P., Acosta, C., fold (the ABATE domain) and suggests its possible Astakhova, T., Axelrod, H.L., Burra, role as a transcription regulator P., Carlton, D., Chiu, H.­J., Clayton, T., Das, D., Deller, M.C., Duan, L., Elias, Y., Feuerhelm, J., Grant, J.C., Grzechnik, A., Grzechnik, S.K., Han, G.W., Jaroszewski, L., Klock, H.E., Knuth, M.W., Kozbial, P., Kumar, A., Marciano, D., Morse, A.T., Murphy, K.D., Nigoghossian, E., Okach, L., Oommachen, S., Paulsen, J., Reyes, R., Rife, C.L., Sefcovic, N., Tien, H., Trame, C.B., Trout, C.V., van den Bedem, H., Weekes, D., White, A., Xu, Q., Hodgson, K.O., Wooley, J., Elsliger, M.­A., Deacon, A.M., Godzik, A., Lesley, S., Wilson, I.A. 10 0 1309 structural 3 Kumar, A., Chiu, H.­J., Axelrod, Ligands in PSI structures communications H.L., Morse, A., Elsliger, M.­A., Wilson, I.A., Deacon, A. 4 0 379 structural 3 Blum, M.­M., Tomanicek, S.J., John, X­ray structure of perdeuterated diisopropyl communications H., Hanson, B.L., Ruterjans, H., fluorophosphatase (DFPase): perdeuteration of Schoenborn, B.P., Langan, P., Chen, proteins for neutron diffraction J.C.­H. 6 0 744 laboratory 3 Ito, L., Shiraki, K., Yamaguchi, H. Comparative analysis of amino acids and amino­ communications acid derivatives in protein crystallization 3 0 275 crystallization 3 Kido, Y., Shiba, T., Inaoka, D.K., Crystallization and preliminary crystallographic communications Sakamoto, K., Nara, T., Aoki, T., analysis of cyanide­insensitive alternative oxidase Honma, T., Tanaka, A., Inoue, M., from Trypanosoma brucei brucei Matsuoka, S., Moore, A., Harada, S., Kita, K. 3 0 346 crystallization 3 Van Hoorebeke, A., Stout, J., Kyndt, Crystallization and X­ray diffraction studies of communications J., De Groeve, M., Dix, I., Desmet, cellobiose phosphorylase from Cellulomonas uda T., Soetaert, W., Van Beeumen, J., Savvides, S.N.

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Acta Crystallographica Section F ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 48640 PDF downloads in 2010 = 51633 Total downloads in 2010 = 100273

Volume Issue First page Paper category Total Authors Title downloads 66 1 107 international union 1469 Notes for authors 2010 of crystallography 66 2 112 editorial 645 Baker, E.N., Dauter, Z., In defence of our science ­ validation Einspahr, H. and Weiss, M.S. now! 66 3 364 laboratory 446 Gill, H.S. Evaluating the efficacy of tryptophan communications fluorescence and absorbance as a selection tool for identifying protein crystals 66 4 478 laboratory 354 Dierks, K., Meyer, A., Efficient UV detection of protein communications Oberthur, D., Rapp, G., crystals enabled by fluorescence Einspahr, H. and Betzel, C. excitation at wavelengths longer than 300 nm 66 1 1 editorial 326 Einspahr, H. and Weiss, M.S. Crystals on the cover and validation reports 61 1 17 protein structure 322 Mikeska, R., Wacker, R., Arni, Mistletoe lectin I in complex with communications R., Singh, T.P., Mikhailov, A., galactose and lactose reveals distinct Gabdoulkhakov, A., Voelter, sugar­binding properties W. and Betzel, C. 61 1 33 crystallization 294 Tanaka, S., Moriizumi, Y., Overproduction, purification and communications Kimura, M. and Kakuta, Y. preliminary X­ray diffraction analysis of a sulfotransferase from Mycobacterium tuberculosis H37Rv 61 1 96 crystallization 280 Qian, K.C., Studts, J., Wang, Expression, purification, communications L., Barringer, K., Kronkaitis, crystallization and preliminary A., Peng, C., Baptiste, A., crystallographic analysis of human LaFrance, R., Mische, S. and Pim­1 kinase Farmer, B. 66 5 485 structural 269 Ebisawa, T., Yamamura, A., The structure of mAG, a monomeric communications Kameda, Y., Hayakawa, K., mutant of the green fluorescent Nagata, K. and Tanokura, M. protein Azami­Green, reveals the structural basis of its stable green emission 66 10 1137 structural 260 Elsliger, M.­A., Deacon, A.M., The JCSG high­throughput structural communications Godzik, A., Lesley, S.A., biology pipeline Wooley, J., Wuthrich, K. and Wilson, I.A.

109 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

JAC agenda Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 15:00­18:00, Sala12 CHAIR: Andrew Allen Attendees: JAC Co­editors, and any other interested Editors IUCr staff attending: Peter Strickland 1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. JOURNAL DEVELOPMENT 2.1. Journal profile Is the current journal profile appropriate? 2.2. Scientific development Are there any new related scientific areas that are developing that the journal should cover? If yes, should an appointment be made to the Board to cover this area? Does the expertise on the Board cover the aims and scope of the journal well, or are new appointments needed? 2.3. Submissions How can we encourage more high­quality submissions to JAC? Are there any ideas on how an increase in submissions might be achieved? What sort of papers should we be trying to attract? 2.4. Impact factor Is there any way that the journal impact factor can be increased? Are there particular categories of paper that should be encouraged/discouraged? Are there particular topics that are more highly cited? Are there particular authors that should be encouraged to write for the journal? 2.5. Lead articles/feature articles What topics should be considered? Who are potential candidate authors? 2.6. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? 2.7. Journal design Are there any items that can be removed (e.g. appendices) from the print version of the journal? Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there other ways in which the journal design might be improved? Is a print version of the journal still needed? 2.8. Medline JAC is currently not covered by Medline, but an application has recently been made to the National Library of Medicine for inclusion. 3. SPECIAL ISSUES How successful have special issues been? Are there areas on which special issues should be commissioned? How can we ensure good editors for special issues? Should virtual special issues be considered? If yes, what topics should they cover? 4. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask

110 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011 questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised.

5. JOURNAL PROMOTION AND SPONSORSHIP 5.1. Marketing leaflet The Journals Working Group would like comments on the leaflet promoting JAC. Is there additional information that might be included in the leaflet or other promotions? 5.2. In what other ways can JAC be promoted? 5.3. How can advertising/sponsorship revenues be increased? 6. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors. 7. COMPUTER PROGRAMS In 2006, Computer Program Abstracts were discontinued, but the wording of the Notes for Authors was changed to allow short papers of this type to be published under the Computer Programs category: "Computer programs will generally be about five journal pages (5000 words). Shorter articles on both new programs or systems and significant updates to existing ones will also be considered." Is this policy understood by reviewers?

8. FIGURES AND SCHEMES 8.1. Figure guidelines A set of guidelines for authors on the preparation of figures is available at http://journals.iucr.org/j/services/help/artwork/guide.html. Are there any additional ideas that could be included in these guidelines? 8.2. Enhanced figures Authors can submit enhanced figures to IUCr Journals using a Jmol toolkit provided on the web pages of the journal at http://submission.iucr.org/jtkt. Do editors understand how to handle enhanced figures? 8.3. Use of colour Should the Notes for Authors be made stricter on the use of colour? Should colour only be allowed online? 9. POLICY MATTERS 9.1. Coordinate tables It is the general policy of IUCr journals that tables of atomic coordinates are not published, but deposited in CIF format. Recently, a number of accepted papers have included coordinate tables. Co­editors are asked to be aware of this point.

10. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

111 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX J ­ Information on Journal of Applied Crystallography Numbers at a glance ­ Journal of Applied Crystallography

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 400 >3900 296 266308 3.79 7 of 25

Journal profile The Journal of Applied Crystallography provides comprehensive coverage of topics related to the application of crystallographic methods in all branches of the natural sciences. Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non­crystalline matter with neutrons, X­rays and electrons. Articles published in the journal focus on these methods and their use in identifying structural and diffusioncontrolled phase transformations, structure–property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and computing, and other related subjects are also covered.

Triennial report

Journal of Applied Crystallography During the triennium, the journal continued to attract high­quality papers on a wide range of topics. 1197 pages were published in 2008, 1212 in 2009 and 1543 in 2010. The increase in the number of pages is due to an increase in the number of articles with the average length of articles being 8.1 pages. One special issue was published during the triennium. The issue, which contained 16 articles, covered the important topic of `Crystallography education and training for the 21st century', and was edited by Katherine Kantardjieff. Articles are now exclusively submitted and reviewed electronically, and there was a decrease in the average publication time (from 6.4 months for 2005­2007 to 5.6 months for 2008­2010). The average combined rejection and withdrawal rate was 35% compared with 27% for 2005­2007. The impact factor continued at a high level, peaking at 3.6. During this triennium a number of Co­editors have retired, or will soon retire, from the Editorial Board. They include D. Chateigner, E. Dodson, S. E. Ealick, J. L. Hodeau, K.­I. Ohshima and T. R. Welberry. It has been a privilege and a pleasure to work with them. Finally, my sincere thanks are due to the many members of the crystallographic community who have served as reviewers of submitted papers and ensure that this is a high­quality journal, to the Co­editors who oversee the publication fate of the submitted manuscripts, and to the staff at Chester, who have done an excellent job in bringing the articles to publication. Anke Kaysser­Pyzalla, Editor

Recent and forthcoming special issues •Teaching and Education (October 2010)

112 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Journal of Applied Crystallography ­ papers submitted (1996­2011)

Journal of Applied Crystallography ­ papers accepted (1996­2011)

Feature and lead articles published in Journal of Applied Crystallography

Vol. Part First ISI Authors Title page citation

2008 41 3 491 5 Watkin, D. Structure refinement: some background theory and practical strategies"

Journal of Applied Crystallography ­ citing journals

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 15547 146 276 415 2192 274 439 477 2251 205 2090 6782

0.567 ACTA CRYSTALLOGR E 3279 54 13 52 1086 2 6 15 662 2 802 585 0.896 ACTA CRYSTALLOGR C 517 18 11 16 172 0 0 14 119 0 116 51 2.495 J APPL CRYSTALLOGR 464 22 31 40 38 27 33 29 30 19 21 174 4.89 J MOL BIOL 404 2 1 7 20 4 6 6 3 2 46 307 3.911 INORG CHEM 345 0 0 3 53 6 6 4 112 3 45 113 All Journals 17663 81 430 916 797 491 566 1654 299 552 545 11332 0.41 ACTA CRYSTALLOGR E 2757 2 30 0 173 43 59 273 3 3 5 2166 3.02 J APPL CRYSTALLOGR 536 11 36 44 37 31 35 31 28 27 32 224

113 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest 4.66 INORG CHEM 438 1 7 9 5 12 3 88 4 8 10 291 3.87 J MOL BIOL 389 0 4 42 10 1 9 23 6 10 10 274 0.78 ACTA CRYSTALLOGR C 369 3 21 1 40 23 16 66 1 2 31 165 4.08 DALTON T 352 0 6 3 10 9 3 74 3 4 7 233 ALL OTHERS (341) 341 4 7 26 9 6 7 13 6 13 12 238 5.33 J BIOL CHEM 305 2 3 39 9 1 6 25 6 11 3 200 1.01 Z KRISTALLOGR 290 0 7 25 16 10 29 10 18 15 15 145 0.55 ACTA CRYSTALLOGR F 247 1 7 25 2 0 7 0 5 16 0 184 8.58 J AM CHEM SOC 232 1 10 14 13 6 11 40 4 16 4 113 2.26 ACTA CRYSTALLOGR D 232 1 7 23 7 4 12 10 10 5 4 149 2.21 POLYHEDRON 227 0 3 0 8 5 0 33 1 0 2 175 3.48 PHYS REV B 224 2 17 10 9 8 14 11 8 31 8 106

Journal of Applied Crystallography ­ citation report by issue Special issues are shaded.

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1 0 31 6.2 1 0 22 2 1 0 33 1.2 2 0 32 14.8 2 0 36 6.6 2 0 26 0.7 3 0 22 20.1 3 0 28 1.9 3 0 36 0.5 4 0 28 2.2 4 0 26 2.1 4 0 40 9.8 5 0 19 3.1 5 0 26 2.8 5 1 30 0.4 5a 2 16 0 6 0 26 4 6 0 31 1.3 6 0 37 0.2 (a) Teaching and education.

Journal of Applied Crystallography ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered research papers 117 117 0 4.9 126 126 0 2.4 165 165 0 0.5 short 9 9 0 1.7 9 9 0 1.7 11 11 0 0.3 communications lead articles 1 1 0 5 0 0 0 0 0 0 0 0 teaching and 1 1 0 2 0 0 0 0 0 0 0 0 education cryocrystallography 1 1 0 2 3 3 0 2.3 2 2 0 0.5 papers computer programs 21 21 0 34.3 19 19 0 8.4 26 26 0 0.9 CIF applications 1 1 0 0 1 1 0 10 2 2 0 186.5 laboratory notes 5 5 0 3.4 7 7 0 0.6 6 6 0 0.2 letters to the editor 1 1 0 1 1 1 0 1 0 0 0 0

114 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered addenda and errata 0 0 0 0 1 1 0 0 0 0 0 0 book reviews 2 0 2 0 0 0 0 0 3 0 3 0 crystallographers 1 1 0 0 3 1 2 0 4 4 0 0 editorial 0 0 0 0 0 0 0 0 2 2 0 0 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography notes and news 0 0 0 0 1 1 0 0 0 0 0 0

Journal of Applied Crystallography ­ highly cited papers (2000­2011)

Year Volume Part First ISI Authors Title page citations 2003 36 1 7 7914 Spek, A.L. Single­crystal structure validation with the program PLATON 2006 39 3 453 1345 Macrae, C.F.; Edgington, Mercury: visualization and analysis of crystal structures P.R.; McCabe, P.; et al. 2001 34 2 210 1296 Toby, B.H. EXPGUI, a graphical user interface for GSAS 2007 40 4 658 1083 Mccoy, A.J.; Grosse­ Phaser crystallographic software Kunstleve, R.W.; Adams, P.D.; et al. 2005 38 2 381 748 Burla, M.C.; Caliandro, R.; SIR2004: an improved tool for crystal structure determination and Camalli, M.; et al. refinement 2003 36 2 220 651 Duisenberg, A.J.M.; Kroon­ An intensity evaluation method: EVAL­14 Batenburg, L.M.J.; Schreurs, A.M.M. 2000 33 4 1143 524 Flack, H.D.; Bernardinelli, Reporting and evaluating absolute­structure and absolute­ G. configuration determinations 2010 43 4 920 470 Westrip, S.P. publCIF: software for editing, validating and formatting crystallographic information files 2003 36 5 1277 373 Konarev, P.V.; Volkov, PRIMUS: a Windows PC­based system for small­angle scattering V.V.; Sokolova, A.V.; et al. data analysis 2008 41 2 466 365 Macrae, C.F.; Bruno, I.J.; Mercury CSD 2.0 ­ new features for the visualization and Chisholm, J.A.; et al. investigation of crystal structures 2004 37 2 335 361 Allen, F.H.; Johnson, O.; CIF applications. XV. enCIFer: a program for viewing, editing and Shields, G.P.; et al. visualizing CIFs 2008 41 3 653 358 Momma, K.; Izumi, F. VESTA: a three­dimensional visualization system for electronic and structural analysis 2004 37 5 724 324 Boultif, A.; Louer, D. Powder pattern indexing with the dichotomy method 2003 36 3 Sp. 860 309 Volkov, V.V.; Svergun, D.I. Uniqueness of ab initio shape determination in small­angle Iss. 1 scattering 2002 35 6 734 302 Favre­Nicolin, V.; Cerny, R. FOX, 'free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction 2001 34 1 33 266 Kozin, M.B.; Svergun, D.I. Automated matching of high­ and low­resolution structural models 2001 34 3 298 224 Ungar, T.; Gubicza, J.; Crystallite size distribution and dislocation structure determined by Ribarik, G.; et al. diffraction profile analysis: principles and practical application to cubic and hexagonal crystals 2006 39 6 895 211 Kline, S.R. Reduction and analysis of SANS and USANS data using IGOR Pro 2003 36 2 944 207 Fenn, T.D.; Ringe, D.; POVScript+: a program for model and data visualization using Petsko, G.A. persistence of vision ray­tracing 2001 34 2 130 203 Weiss, M.S. Global indicators of X­ray data quality

115 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Journal of Applied Crystallography ­ highly cited papers (2008)

Issue Part First page Paper category ISI Authors Title citation 2 0 466 computer 365 Macrae, C.F., Bruno, I.J., Chisholm, Mercury CSD 2.0 ­ new features for the programs J.A., Edgington, P.R., McCabe, P., visualization and investigation of crystal structures Pidcock, E., Rodriguez­Monge, L., Taylor, R., Streek, J. van de, Wood, P.A. 3 0 653 computer 358 Momma, K., Izumi, F. VESTA: a three­dimensional visualization system programs for electronic and structural analysis 1 0 96 research papers 72 Hooft, R.W.W., Straver, L.H., Spek, Determination of absolute structure using Bayesian A.L. statistics on Bijvoet differences 3 0 641 computer 37 Stein, N. CHAINSAW: a program for mutating pdb files used programs as templates in molecular replacement 6 0 1024 research papers 20 Hielscher, R., Schaeben, H. A novel pole figure inversion method: specification of the MTEX algorithm 2 0 310 research papers 18 Johnson, G., King, A., Honnicke, X­ray diffraction contrast tomography: a novel M.G., Marrow, J., Ludwig, W. technique for three­dimensional grain mapping of polycrystals. II. The combined case 1 0 176 research papers 17 Gonzalez, A., Moorhead, P., Web­Ice: integrated data collection and analysis for McPhillips, S.E., Song, J., Sharp, K., macromolecular crystallography Taylor, J.R., Adams, P.D., Sauter, N.K., Soltis, S.M. 2 0 249 research papers 16 Moggach, S.A., Allan, D.R., Parsons, Incorporation of a new design of backing seat and S., Warren, J.E. anvil in a Merrill­Bassett diamond anvil cell 2 0 281 research papers 16 Heo, K., Yoon, J., Jin, S., Kim, J., Polystyrene­b­polyisoprene thin films with Kim, K.­W., Shin, T.J., Chung, B., hexagonally perforated layer structure: quantitative Chang, T., Ree, M. grazing­incidence X­ray scattering analysis 2 0 302 research papers 16 Ludwig, W., Schmidt, S., Lauridsen, X­ray diffraction contrast tomography: a novel E.M., Poulsen, H.F. technique for three­dimensional grain mapping of polycrystals. I. Direct beam case 4 0 811 computer 13 McMahon, B., Hanson, R.M. A toolkit for publishing enhanced figures programs 2 0 262 research papers 13 Breiby, D.W., Bunk, O., Andreasen, Simulating X­ray diffraction of textured films J.W., Lemke, H.T., Nielsen, M.M. 1 0 143 research papers 13 Colombi, P., Agnihotri, D.K., Reproducibility in X­ray reflectometry: results from Asadchikov, V.E., Bontempi, E., the first world­wide round­robin experiment Bowen, D.K., Chang, C.­H., Depero, L.E., Farnworth, M., Fujimoto, T., Gibaud, A., Jergel, M., Krumrey, M., Lafford, T.A., Lamperti, A., Ma, T., Matyi, R.J., Meduna, M., Milita, S., Sakurai, K., Shabel'nikov, L., Ulyanenkov, A., Van der Lee, A., Wiemer, C. 4 0 822 laboratory 13 Chupas, P.J., Chapman, K.W., Kurtz, A versatile sample­environment cell for non­ambient notes C., Hanson, J.C., Lee, P.L., Grey, X­ray scattering experiments C.P. 5 0 913 research papers 13 Round, A.R., Franke, D., Moritz, S., Automated sample­changing robot for solution Huchler, R., Fritsche, M., Malthan, scattering experiments at the EMBL Hamburg D., Klaering, R., Svergun, D.I., SAXS station X33 Roessle, M.

Journal of Applied Crystallography ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 2 0 339 computer 74 Dolomanov, O.V., Bourhis, L.J., OLEX2: a complete structure solution, refinement programs Gildea, R.J., Howard, J.A.K., and analysis program Puschmann, H.

116 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Issue Part First page Paper category ISI Authors Title citation 2 0 169 research papers 38 Xiao, X., Wang, P., Chou, K.­C. Predicting the quaternary structure attribute of a protein by hybridizing functional domain composition and pseudo amino acid composition 2 0 347 computer 34 Ilavsky, J., Jemian, P.R. Irena: tool suite for modeling and analysis of small­ programs angle scattering 2 0 342 computer 30 Franke, D., Svergun, D.I. DAMMIF, a program for rapid ab­initio shape programs determination in small­angle scattering 5 0 885 research papers 18 Schulz, T., Meindl, K., Leusser, D., A comparison of a microfocus X­ray source and a Stern, D., Graf, J., Michaelsen, C., conventional sealed tube for crystal structure Ruf, M., Sheldrick, G.M., Stalke, D. determination 1 0 69 research papers 11 Stewart, J.R., Deen, P.P., Andersen, Disordered materials studied using neutron K.H., Schober, H., Barthelemy, J.­F., polarization analysis on the multi­detector Hillier, J.M., Murani, A.P., Hayes, spectrometer, D7 T., Lindenau, B. 4 0 726 cif applications 10 Grazulis, S., Chateigner, D., Downs, Crystallography Open Database ­ an open­access R.T., Yokochi, A.F.T., Quiros, M., collection of crystal structures Lutterotti, L., Manakova, E., Butkus, J., Moeck, P., Le Bail, A. 2 0 242 research papers 10 Cayron, C., Den Hertog, M., Latu­ Odd electron diffraction patterns in silicon Romain, L., Mouchet, C., Secouard, nanowires and silicon thin films explained by C., Rouviere, J.­L., Rouviere, E., microtwins and nanotwins Simonato, J.­P. 5 0 892 research papers 9 David, G., Perez, J. Combined sampler robot and high­performance liquid chromatography: a fully automated system for biological small­angle X­ray scattering experiments at the Synchrotron SOLEIL SWING beamline 3 0 376 research papers 8 Joosten, R.P., Salzemann, J., Bloch, PDB_REDO: automated re­refinement of X­ray V., Stockinger, H., Berglund, A.­C., structure models in the PDB Blanchet, C., Bongcam­Rudloff, E., Combet, C., Da Costa, A.L., Deleage, G., Diarena, M., Fabbretti, R., Fettahi, G., Flegel, V., Gisel, A., Kasam, V., Kervinen, T., Korpelainen, E., Mattila, K., Pagni, M., Reichstadt, M., Breton, V., Tickle, I.J., Vriend, G. 3 0 469 research papers 8 Ilavsky, J., Jemian, P.R., Allen, A.J., Ultra­small­angle X­ray scattering at the Advanced Zhang, F., Levine, L.E., Long, G.G. Photon Source 6 0 1197 computer 8 Altomare, A., Camalli, M., Cuocci, EXPO2009: structure solution by powder data in programs C., Giacovazzo, C., Moliterni, A., direct and reciprocal space Rizzi, R. 5 0 820 research papers 8 Orobengoa, D., Capillas, C., Aroyo, AMPLIMODES: symmetry­mode analysis on the M.I., Perez­Mato, J.M. Bilbao Crystallographic Server

Journal of Applied Crystallography ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 4 0 920 cif applications 470 Westrip, S.P. publCIF: software for editing, validating and formatting crystallographic information files 1 0 70 research papers 10 Schreurs, A.M.M., Xian, X., Kroon­ EVAL15: a diffraction data integration method Batenburg, L.M.J. based on ab initio predicted profiles 1 0 110 research papers 5 Jeng, U.­S., Su, C.H., Su, C.­J., Liao, A small/wide­angle X­ray scattering instrument for K.­F., Chuang, W.­T., Lai, Y.­H., structural characterization of air­liquid interfaces, Chang, J.­W., Chen, Y.­J., Huang, thin films and bulk specimens Y.­S., Lee, M.­T., Yu, K.­L., Lin, J.­ M., Liu, D.­G., Chang, C.­F., Liu, C.­ Y., Chang, C.­H., Liang, K.S.

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Issue Part First page Paper category ISI Authors Title citation 2 0 362 computer 4 Thomas, I.R., Bruno, I.J., Cole, J.C., WebCSD: the online portal to the Cambridge programs Macrae, C.F., Pidcock, E., Wood, Structural Database P.A. 1 0 154 research papers 4 Bhagavannarayana, G., Kushwaha, Enhancement of SHG efficiency by urea doping in S.K. ZTS single crystals and its correlation with crystalline perfection as revealed by Kurtz powder and high­resolution X­ray diffraction methods 5 1 1100 research papers 4 Cooper, R.I., Thompson, A.L., CRYSTALS enhancements: dealing with hydrogen Watkin, D.J. atoms in refinement 1 0 181 computer 3 Le Roux, S., Petkov, V. ISAACS ­ interactive structure analysis of programs amorphous and crystalline systems 1 0 186 computer 3 Winter, G. xia2: an expert system for macromolecular programs crystallography data reduction 1 0 1 research papers 3 Erko, M., Wallacher, D., Brandt, A., In­situ small­angle neutron scattering study of pore Paris, O. filling and pore emptying in ordered mesoporous silica 1 0 27 research papers 3 Dudka, A. Refinement of the [lambda]/2 contribution to CCD detector data 4 0 716 research papers 3 Hammouda, B. A new Guinier­Porod model 3 0 407 research papers 3 Ascone, I., Kahn, R., Girard, E., Isothermal compressibility of macromolecular Prange, T., Dhaussy, A.­C., Mezouar, crystals and macromolecules derived from high­ M., Ponikwicki, N., Fourme, R. pressure X­ray crystallography

Journal of Applied Crystallography ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 71966 PDF downloads in 2010 = 194342 Total downloads in 2010 = 266308

Volume Issue First page Paper category Total Authors Title downloads 42 4 726 cif applications 2226 Grazulis, S., Chateigner, D., Crystallography Open Database ­ an Downs, R.T., Yokochi, A.F.T., open­access collection of crystal Quiros, M., Lutterotti, L., structures Manakova, E., Butkus, J., Moeck, P. and Le Bail, A. 28 5 660 notes and news 1280 Notes and News 43 1 211 international union 974 IUCr Editorial Office Notes for authors 2010 of crystallography 43 5 1150 research papers 943 Dauter, Z. and Jaskolski, M. How to read (and understand) Volume A of International Tables for Crystallography: an introduction for nonspecialists 36 1 7 research papers 769 Spek, A.L. Single­crystal structure validation with the program PLATON 42 6 1035 research papers 737 Gorrec, F. The MORPHEUS protein crystallization screen 43 5 1250 research papers 641 Hanson, R.M. Jmol ­ a paradigm shift in crystallographic visualization 43 5 1139 research papers 592 Pett, V.B. Teaching crystallography to undergraduate physical chemistry students 43 5 1137 editorial 573 Kantardjieff, K.A., Kaysser­ Crystallography education and training Pyzalla, A.R. and Spadon, P. for the 21st century 43 5 1144 research papers 562 Nespolo, M. and Souvignier, The Bravais polar lattice as a didactic B. tool for diffraction beginners

118 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

JSR agenda Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 15:00­18:00, Sala13 CHAIR: Gene Ice Attendees: JSR Editors and Co­editors, and any other interested Editors IUCr staff attending: Tony Weight

1. INTRODUCTION This item is intended to allow the Chair of the meeting to make a presentation on the journal and describe any important issues that should be considered by the meeting. Co­editors will also be invited to raise important issues related to the journal that are not covered elsewhere in the agenda. 2. JOURNAL DEVELOPMENT 2.1. Journal profile Is the current journal profile appropriate? 2.2. Scientific development Are there any new related scientific areas that are developing that the journal should cover? If yes, should an appointment be made to the Board to cover this area? Does the expertise on the Board cover the aims and scope of the journal well, or are new appointments needed? 2.3. Submissions How can we encourage more high­quality submissions to JSR? Are there any ideas on how an increase in such submissions might be achieved? What sort of papers should we be trying to attract? 2.4. Impact factor Is there any way that the journal impact factor can be increased? Are there particular categories of paper that should be encouraged/discouraged? Are there particular topics that are more highly cited? Are there particular authors that should be encouraged to write for the journal? 2.5. Lead articles/feature articles What topics should be considered? Who are potential candidate authors? 2.6. Publication speed Are there any ways in which we can increase publication speed or otherwise improve services to authors? 2.7. Journal design Are there any items that can be removed from the print version of the journal? Are there any areas that can be improved on or any items that need to be included or made more prominent? Are there other ways in which the journal design might be improved? Is a print version of the journal still needed? 2.8 Beamline papers These are a new category of paper: Beamline papers are short descriptive papers providing details of beamlines available to users at synchrotron and free­ electron laser facilities around the world. They should normally be about three journal pages in length. More details of the requirements for Beamline papers are at http://journals.iucr.org/s/services/beamlines.html. The first Beamlines paper was published in the July 2011 issue of JSR. How can we encourage more Beamlines submissions to JSR?

119 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

3. SPECIAL ISSUES How successful have special issues been? Are there areas on which special issues should be commissioned? How can we ensure good editors for special issues? Should virtual special issues be considered? If yes, what topics should they cover? 4. SUBMISSION AND REVIEW There will be a detailed submission to publication session elsewhere in the meeting, followed by the chance to ask questions and comment on the system. This item is included to allow additional points concerning the submission and review system to be raised. 5. JOURNAL PROMOTION AND SPONSORSHIP 5.1. Marketing leaflet The Journals Working Group would like comments on the leaflet promoting JSR. Is there additional information that might be included in the leaflet or other promotions? 5.2. In what other ways can JSR be promoted? 5.3. How can advertising/sponsorship revenues be increased? 6. FACILITY INFORMATION PAGES Facility information pages provide a package of advertising space in JSR for synchrotron facilities . From 2010, the package also includes a number of open­access vouchers for authors at the facility. A list of facilities taking part in these pages is in APPENDIX S. How can we get more facilities to sign up? 7. NOTES FOR AUTHORS This is an opportunity to make suggestions for changes to the present Notes for Authors. 8. FIGURES AND SCHEMES 8.1. Figure guidelines A set of guidelines for authors on the preparation of figures is available at http://journals.iucr.org/s/services/help/artwork/guide.html. Are there any additional ideas that could be included in these guidelines? 8.2. Enhanced figures Authors can submit enhanced figures to IUCr Journals using a Jmol toolkit provided on the web pages of the journal at http://submission.iucr.org/jtkt. Do editors understand how to handle enhanced figures? 8.3. Use of colour Should the Notes for Authors be made stricter on the use of colour? Should colour only be allowed online? 9. SUMMARY AND DISCUSSION WITH EDITOR­IN­CHIEF

120 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

APPENDIX S ­ Information on JSR Numbers at a glance Journal of Synchrotron Radiation

Institutional Licensed Multiyear Full­text Impact factor Ranking subscriptions sales Licenses downloads 2010 2010 2010 142 >3900 101 100075 2.34 7 of 61

Journal profile Synchrotron radiation research is rapidly expanding with many new sources of radiation being created globally. Synchrotron radiation plays a leading role in pure science and in emerging technologies. The Journal of Synchrotron Radiation provides comprehensive coverage of the entire field of synchrotron radiation research including instrumentation, theory, computing and scientific applications in areas such as materials science, nanoscience and biology. Rapid publication ensures an up­to­date information resource for scientists and engineers in the field.

Triennial report

Journal of Synchrotron Radiation During the period 2008–2010, a total of 366 articles comprising 2365 pages were published, an increase on the previous triennium. This increase reflects the journal policy of including Special Issues focused on a particular topic, providing informative summaries of important developments in the field to the synchrotron­radiation community. In total, four such Special Issues have been published over the last three years, with further ones planned for the future. The average impact factor remains high peaking at 2.3 in 2008. The average publication time during this period has been reduced, falling from 6.4 months in 2008 to 5.2 months in 2010. The combined rejection and withdrawal rate is just below 30%. In the next triennium we expect the interest in this field will continue to grow as new facilities for the generation of radiation, including free electron lasers (FELs), become operational. We fully expect that JSR will remain the pre­ eminent journal dedicated to reporting scientific and instrument advancements, regardless of the source technology, in the years to come. G. Ice, Å. Kvick and T. Ohta, Editors

Recent and forthcoming special issues • Radiation Damage in Macromolecules (March 2009) • Advances and Synergy of High­Pressure Sciences at Synchrotron Sources (November 2009) • Synchrotron Radiation in Soil and Geosciences (March 2010) • International Symposium on Diffraction Structural Biology 3 (January 2011) • Radiation Damage (May 2011) • Improving data quality and quantity for XAFS experiments (spring 2012)

121 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Journal of Synchrotron Radiation ­ papers submitted (1996­2011)

Journal of Synchrotron Radiation ­ papers accepted (1996­2011)

Feature and lead articles published in Journal of Synchrotron Radiation

Vol. Part First ISI Authors Title page citation

2010 17 1 1 6 Petibois, C., Piccinini, M., Guidi, Facing the challenge of biosample imaging by FTIR with a M.C., Marcelli, A. synchrotron radiation source 17 4 433 2 Dauter, Z., Jaskolski, M., Wlodawer, Impact of synchrotron radiation on macromolecular A. crystallography: a personal view

Journal of Synchrotron Radiation ­ citing journals

Cited Year Impact Citing Journal All Yrs 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 Rest

All Journals 2770 94 161 194 215 459 244 192 143 402 88 578

1.99 J SYNCHROTRON RADIAT 315 32 22 46 28 51 18 20 22 22 10 44 ALL OTHERS (218) 218 1 16 10 11 29 30 19 15 29 9 49 3.48 PHYS REV B 81 2 5 6 7 18 2 1 1 20 0 19 1.52 REV SCI INSTRUM 74 2 5 9 5 13 2 6 3 6 5 18 4.22 J PHYS CHEM C 72 0 0 0 3 19 2 1 1 22 1 23 3.02 J APPL CRYSTALLOGR 66 5 11 3 5 10 5 6 2 3 2 14 4.39 GEOCHIM COSMOCHIM AC 60 0 0 1 4 13 6 3 0 21 0 12 1.96 J PHYS­CONDENS MAT 58 0 1 1 4 6 3 5 0 19 1 18

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2.07 J APPL PHYS 52 3 1 1 7 15 0 2 7 4 0 12 1.32 NUCL INSTRUM METH A 47 1 2 3 11 5 0 4 3 3 2 13 4.63 ENVIRON SCI TECHNOL 44 2 1 1 1 16 3 1 1 10 0 8 P SOC PHOTO­OPT INS 37 0 4 0 9 1 4 1 2 1 3 12 SPRINGER SERIES OPTI 36 0 0 1 3 2 3 3 6 5 1 12 3.87 J MOL BIOL 34 0 0 4 4 2 13 2 7 0 2 0 7.33 PHYS REV LETT 33 1 3 6 5 4 5 2 0 2 1 4 4.66 INORG CHEM 31 0 0 0 0 5 0 5 0 8 0 13 3.09 J CHEM PHYS 28 1 2 0 4 4 1 3 0 5 0 8 0.94 J ELECTRON SPECTROSC 26 0 2 3 1 2 1 7 6 1 3 0 2.26 ACTA CRYSTALLOGR D 26 2 1 4 1 3 9 0 4 1 0 1 2.9 J PHYS CHEM A 25 0 4 0 0 4 0 0 0 4 0 13

Journal of Synchrotron Radiation ­ citation report by issue Special issues are shaded.

2008 2009 2010 Issue Part No. of Average Issue Part No. of Average Issue Part No. of Average articles in citation articles in citation articles in citation ISI count ISI count ISI count database database database 1 0 16 3.2 1 0 17 3.9 1 0 18 1.1 2 0 12 4.2 2b 0 22 6.2 2d 0 23 0.4 3a 0 32 3 3 0 23 3.7 3 0 19 0.4 4 0 17 3.6 4 0 22 3.8 4 0 16 0.8 5 0 18 5.2 5 0 16 0.8 5 0 15 0.5 6 0 17 4.1 6c 0 27 2 6 0 17 0 (a) 2nd International Symposium on Diffraction Structural Biology; (b) Radiation Damage in Macromolecules; (c) Advances and Synergy of High­Pressure Sciences at Synchrotron Sources; (d) Synchrotron Radiation in Soil and Geosciences.

Journal of Synchrotron Radiation ­ citation report by category

2008 2009 2010 Category No. of No. of No. of Average No. of No. of No. of Average No. of No. of No. of Average articles articles articles citation articles articles articles citation articles articles articles citation in ISI not count in ISI not count in ISI not count database covered database covered database covered research papers 73 73 0 4.1 109 109 0 3.7 96 96 0 0.4 short 37 37 0 3.3 8 8 0 2.8 5 5 0 0.4 communications feature articles 0 0 0 0 0 0 0 0 2 2 0 4 computer programs 1 1 0 1 2 2 0 5.5 2 2 0 1.5 laboratory notes 0 0 0 0 1 1 0 1 0 0 0 0 letters to the editor 0 0 0 0 4 4 0 0.2 0 0 0 0 addenda and errata 0 0 0 0 1 1 0 0 1 1 0 0 new commercial 1 0 1 0 0 0 0 0 0 0 0 0 products book reviews 1 0 1 0 0 0 0 0 0 0 0 0 international union 1 0 1 0 1 0 1 0 1 0 1 0 of crystallography meeting reports 0 0 0 0 0 0 0 0 1 1 0 0 current events 6 1 5 0 6 2 4 0 6 1 5 0

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Journal of Synchrotron Radiation ­ highly cited papers (2000­2011)

Year Volume Part First ISI Authors Title page citations 2005 12 4 537 961 Ravel, B.; Newville, M. ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X­ray absorption spectroscopy using IFEFFIT 2001 8 2 322 657 Newville, M. IFEFFIT: interactive XAFS analysis and FEFF fitting 2004 11 1 49 194 Terwilliger, T. SOLVE and RESOLVE: automated structure solution, density modification, and model building 2001 8 2 314 190 Ravel, B. ATOMS: crystallography for the X­ray absorption spectroscopist 2003 10 2 125 181 Kilcoyne, A.L.D.; Interferometer­controlled scanning transmission X­ray microscopes Tyliszczak, T.; Steele, W.F.; at the Advanced Light Source et al. 2002 9 6 401 170 McPhillips, T.M.; Blu­Ice and the Distributed Control System: software for data McPhillips, S.E.; Chiu, H.J.; acquisition and instrument control at macromolecular et al. crystallography beamlines 2004 11 1 53 136 Adams, P.D.; Gopal, K.; Recent developments in the PHENIX software for automated Grosse­Kunstleve, R.W.; et crystallographic structure determination al. 2000 7 4 203 109 Cerenius, Y.; Stahl, K.; The crystallography beamline I711 at MAX II Svensson, L.A.; et al. 2004 11 3 239 105 Marcus, M.A.; MacDowell, Beamline 10.3.2 at ALS: a hard X­ray microprobe for environmental A.A.; Celestre, R.; et al. and materials sciences 2001 8 4 1087 101 Benfatto, M.; Della Longa, Geometrical fitting of experimental XANES spectra by a full S. multiple­scattering procedure 2006 13 2 120 92 Broennimann, C.; The PILATUS 1M detector Eikenberry, E.F.; Henrich, B.; et al. 2004 11 4 328 91 Knapp, M.; Baehtz, C.; The synchrotron powder diffractometer at beamline B2 at Ehrenberg, H.; et al. HASYLAB/DESY: status and capabilities 2003 10 1 51 80 Benfatto, M.; Della Longa, The MXAN procedure: a new method for analysing the XANES S.; Natoli, C.R. spectra of metalloproteins to obtain structural quantitative information 2003 10 2 137 77 Tamura, N.; MacDowell, Scanning X­ray microdiffraction with submicrometer white beam A.A.; Spolenak, R.; et al. for strain/stress and orientation mapping in thin films 2003 10 1 26 72 Natoli, C.R.; Benfatto, M.; X­ray absorption spectroscopy: state­of­the­art analysis Della Longa, S.; et al. 2001 8 2 96 72 Newville, M. EXAFS analysis using FEFF and FEFFIT 2001 8 5 1162 70 Meneghini, C.; Artioli, G.; Multipurpose imaging­plate camera for in­situ powder XRD at the Balerna, A.; et al. GILDA beamline 2001 8 6 1221 65 Tanaka, T.; Kitamura, H. SPECTRA: a synchrotron radiation calculation code 2002 9 4 254 64 Warwick, T.; Ade, H.; A new bend­magnet beamline for scanning transmission X­ray Kilcoyne, D.; et al. microscopy at the Advanced Light Source 2003 10 1 23 61 Winn, M.D. An overview of the CCP4 project in protein crystallography: an example of a collaborative project

Journal of Synchrotron Radiation ­ highly cited papers (2008) Issue Part First Paper category ISI Authors Title page citation 6 0 632 research papers 27 Nikitenko, S., Beale, A.M., van der Implementation of a combined Eerden, A.M.J., Jacques, S.D.M., SAXS/WAXS/QEXAFS set­up for time­resolved in Leynaud, O., O'Brien, M.G., situ experiments Detollenaere, D., Kaptein, R., Weckhuysen, B.M., Bras, W. 5 0 427 research papers 25 Lee, P.L., Shu, D., Ramanathan, M., A twelve­analyzer detector system for high­ Preissner, C., Wang, J., Beno, M.A., resolution powder diffraction Von Dreele, R.B., Ribaud, L., Kurtz, C., Antao, S.M., Jiao, X., Toby, B.H.

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Issue Part First Paper category ISI Authors Title page citation 3 0 227 short 13 Hubbard, R.E. Fragment approaches in structure­based drug communications discovery 4 0 329 research papers 12 Mukaide, T., Mogi, S., Yamamoto, In situ observation of water distribution and J., Morita, A., Koji, S., Takada, K., behaviour in a polymer electrolyte fuel cell by Uesugi, K., Kajiwara, K., Noma, T. synchrotron X­ray imaging 4 0 355 research papers 12 Hornberger, B., de Jonge, M.D., Differential phase contrast with a segmented Feser, M., Holl, P., Holzner, C., detector in a scanning X­ray microprobe Jacobsen, C., Legnini, D., Paterson, D., Rehak, P., Struder, L., Vogt, S. 3 0 219 short 11 Jin, K.S., Kim, D.Y., Rho, Y., Le, Solution structures of RseA and its complex with communications V.B., Kwon, E., Kim, K.K., Ree, M. RseB 2 0 123 research papers 11 Harris, H.H., Vogt, S., Eastgate, H., Migration of mercury from dental amalgam through Legnini, D.G., Hornberger, B., Cai, human teeth Z., Lai, B., Lay, P.A. 5 0 458 research papers 11 Cowan, J.A., Nave, C. The optimum conditions to collect X­ray data from very small samples 2 0 162 research papers 10 Sternemann, H., Sternemann, C., An extraction algorithm for core­level excitations in Seidler, G.T., Fister, T.T., Sakko, A., non­resonant inelastic X­ray scattering spectra Tolan, M. 1 0 62 research papers 10 Starodub, D., Rez, P., Hembree, G., Dose, exposure time and resolution in serial X­ray Howells, M., Shapiro, D., Chapman, crystallography H.N., Fromme, P., Schmidt, K., Weierstall, U., Doak, R.B., Spence, J.C.H. 5 0 469 research papers 9 Staub, U., Scagnoli, V., Bodenthin, Polarization analysis in soft X­ray diffraction to Y., Garcia­Fernandez, M., Wetter, study magnetic and orbital ordering R., Mulders, A.M., Grimmer, H., Horisberger, M. 4 0 420 short 9 Miles, A.J., Janes, R.W., Brown, A., Light flux density threshold at which protein communications Clarke, D.T., Sutherland, J.C., Tao, denaturation is induced by synchrotron radiation Y., Wallace, B.A., Hoffmann, S.V. circular dichroism beamlines 3 0 316 short 8 Ito, L., Kobayashi, T., Shiraki, K., Effect of amino acids and amino acid derivatives on communications Yamaguchi, H. crystallization of hemoglobin and ribonuclease A 3 0 215 short 8 Langan, P., Fisher, Z., Kovalevsky, Protein structures by spallation neutron communications A., Mustyakimov, M., Sutcliffe crystallography Valone, A., Unkefer, C., Waltman, M.J., Coates, L., Adams, P.D., Afonine, P.V., Bennett, B., Dealwis, C., Schoenborn, B.P. 1 0 106 short 8 Jefimovs, K., Vila­Comamala, J., Beam­shaping condenser lenses for full­field communications Stampanoni, M., Kaulich, B., David, transmission X­ray microscopy C. 5 0 433 research papers 7 Ellis, M.J., Buffey, S.G., Hough, On­line optical and X­ray spectroscopies with M.A., Hasnain, S.S. crystallography: an integrated approach for determining metalloprotein structures in functionally well defined states 3 0 288 short 7 Okazaki, N., Hasegawa, K., Ueno, Mail­in data collection at SPring­8 protein communications G., Murakami, H., Kumasaka, T., crystallography beamlines Yamamoto, M. 5 0 463 research papers 7 Marcus, M.A., Westphal, A.J., Fakra, Classification of Fe­bearing species from K­edge S.C. XANES data using two­parameter correlation plots 6 0 624 research papers 7 Wang, F., Zhu, Q., Ivanova, E.P. Inner­shell chemical shift of DNA/RNA bases and inheritance from their parent purine and pyrimidine

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Journal of Synchrotron Radiation ­ highly cited papers (2009)

Issue Part First page Paper category ISI Authors Title citation 3 0 368 research papers 34 Kraft, P., Bergamaschi, A., Performance of single­photon­counting PILATUS Broennimann, Ch., Dinapoli, R., detector modules Eikenberry, E.F., Henrich, B., Johnson, I., Mozzanica, A., Schleputz, C.M., Willmott, P.R., Schmitt, B. 2 0 152 research papers 23 Paithankar, K.S., Owen, R.L., Absorbed dose calculations for macromolecular Garman, E.F. crystals: improvements to RADDOSE 1 0 43 research papers 17 Bech, M., Bunk, O., David, C., Ruth, Hard X­ray phase­contrast imaging with the R., Rifkin, J., Loewen, R., Compact Light Source based on inverse Compton X­ Feidenhans'l, R., Pfeiffer, F. rays 2 0 143 research papers 14 Owen, R.L., Holton, J.M., Schulze­ Determination of X­ray flux using silicon pin diodes Briese, C., Garman, E.F. 4 0 469 research papers 14 Verbeni, R., Pylkkanen, T., Huotari, Multiple­element spectrometer for non­resonant S., Simonelli, L., Vanko, G., Martel, inelastic X­ray spectroscopy of electronic excitations K., Henriquet, C., Monaco, G. 2 0 163 research papers 13 McGeehan, J., Ravelli, R.B.G., Colouring cryo­cooled crystals: online Murray, J.W., Owen, R.L., Cipriani, microspectrophotometry F., McSweeney, S., Weik, M., Garman, E.F. 2 0 133 research papers 11 Holton, J.M. A beginner's guide to radiation damage 3 0 432 short 11 Rack, A., Garcia­Moreno, F., Synchrotron­based radioscopy employing spatio­ communications Baumbach, T., Banhart, J. temporal micro­resolution for studying fast phenomena in liquid metal foams 4 0 498 research papers 10 Knaapila, M., Svensson, C., A new small­angle X­ray scattering set­up on the Barauskas, J., Zackrisson, M., crystallography beamline I711 at MAX­lab Nielsen, S.S., Toft, K.N., Vestergaard, B., Arleth, L., Olsson, U., Pedersen, J.S., Cerenius, Y. 4 0 463 research papers 10 Daniels, J.E., Drakopoulos, M. High­energy X­ray diffraction using the Pixium 4700 flat­panel detector 2 0 264 research papers 9 Lutzenkirchen­Hecht, D., Wagner, The materials science X­ray beamline BL8 at the R., Haake, U., Watenphul, A., DELTA storage ring Frahm, R. 6 0 872 computer 8 Incardona, M.­F., Bourenkov, G.P., EDNA: a framework for plugin­based applications programs Levik, K., Pieritz, R.A., Popov, applied to X­ray experiment online data analysis A.N., Svensson, O.

Journal of Synchrotron Radiation ­ highly cited papers (2010)

Issue Part First page Paper category ISI Authors Title citation 1 0 1 feature articles 6 Petibois, C., Piccinini, M., Guidi, Facing the challenge of biosample imaging by FTIR M.C., Marcelli, A. with a synchrotron radiation source 5 0 653 research papers 3 Bergamaschi, A., Cervellino, A., The MYTHEN detector for X­ray powder diffraction Dinapoli, R., Gozzo, F., Henrich, B., experiments at the Swiss Light Source Johnson, I., Kraft, P., Mozzanica, A., Schmitt, B., Shi, X. 1 0 107 research papers 3 Flot, D., Mairs, T., Giraud, T., The ID23­2 structural biology microfocus beamline Guijarro, M., Lesourd, M., Rey, V., at the ESRF van Brussel, D., Morawe, C., Borel, C., Hignette, O., Chavanne, J., Nurizzo, D., McSweeney, S., Mitchell, E. 1 0 41 research papers 3 Giachini, L., Veronesi, G., Francia, Synergic approach to XAFS analysis for the F., Venturoli, G., Boscherini, F. identification of most probable binding motifs for mononuclear zinc sites in metalloproteins

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Issue Part First page Paper category ISI Authors Title citation 4 0 486 research papers 2 Medjoubi, K., Bucaille, T., Hustache, Detective quantum efficiency, modulation transfer S., Berar, J.­F., Boudet, N., Clemens, function and energy resolution comparison between J.­C., Delpierre, P., Dinkespiler, B. CdTe and silicon sensors bump­bonded to XPAD3S 4 0 496 research papers 2 Rack, A., Weitkamp, T., Riotte, M., Comparative study of multilayers used in Grigoriev, D., Rack, T., Helfen, L., monochromators for synchrotron­based coherent Baumbach, T., Dietsch, R., Holz, T., hard X­ray imaging Kramer, M., Siewert, F., Meduna, M., Cloetens, P., Ziegler, E. 3 0 299 research papers 2 Diaz, A., Mocuta, C., Stangl, J., Coherence and wavefront characterization of Si­111 Keplinger, M., Weitkamp, T., monochromators using double­grating Pfeiffer, F., David, C., Metzger, T.H., interferometry Bauer, G. 4 0 433 feature articles 2 Dauter, Z., Jaskolski, M., Wlodawer, Impact of synchrotron radiation on macromolecular A. crystallography: a personal view 4 0 451 research papers 2 Isakovic, A.F., Stein, A., Warren, A bi­prism interferometer for hard X­ray photons J.B., Sandy, A.R., Narayanan, S., Sprung, M., Ablett, J.M., Siddons, D.P., Metzler, M., Evans­Lutterodt, K. 5 0 700 computer 2 Gabadinho, J., Beteva, A., Guijarro, MxCuBE: a synchrotron beamline control programs M., Rey­Bakaikoa, V., Spruce, D., environment customized for macromolecular Bowler, M.W., Brockhauser, S., Flot, crystallography experiments D., Gordon, E.J., Hall, D.R., Lavault, B., McCarthy, A.A., McCarthy, J., Mitchell, E., Monaco, S., Mueller­ Dieckmann, C., Nurizzo, D., Ravelli, R.B.G., Thibault, X., Walsh, M.A., Leonard, G.A., McSweeney, S.M. 2 0 273 research papers 2 Bauer, M., Heusel, G., Mangold, S., Spectroscopic set­up for simultaneous UV­Vis/ Bertagnolli, H. (Q)EXAFS in situ and in operando studies of homogeneous reactions under laboratory conditions 2 0 149 research papers 2 Thieme, J., Sedlmair, J., Gleber, S.­ X­ray spectromicroscopy in soil and environmental C., Prietzel, J., Coates, J., Eusterhues, sciences K., Abbt­Braun, G., Salome, M. 4 0 550 research papers 2 Hintermuller, C., Marone, F., Image processing pipeline for synchrotron­radiation­ Isenegger, A., Stampanoni, M. based tomographic microscopy

Journal of Synchrotron Radiation ­ top 10 articles downloaded in 2010 HTML downloads in 2010 = 41320 PDF downloads in 2010 = 58755 Total downloads in 2010 = 100075

Volume Issue First page Paper category Total Authors Title downloads 10 3 269 research papers 1688 Carr, R. Magnetic counterforce for insertion devices 17 1 141 international union 589 IUCr Editorial Office Notes for authors 2010 of crystallography 17 4 433 feature articles 438 Dauter, Z., Jaskolski, M. and Impact of synchrotron radiation on Wlodawer, A. macromolecular crystallography: a personal view 17 1 1 feature articles 350 Petibois, C., Piccinini, M., Facing the challenge of biosample Guidi, M.C. and Marcelli, A. imaging by FTIR with a synchrotron radiation source 14 1 73 research papers 340 Southworth­Davies, R.J. and Radioprotectant screening for Garman, E.F. cryocrystallography 16 2 133 research papers 302 Holton, J.M. A beginner's guide to radiation damage 16 2 173 research papers 274 Owen, R.L., Pearson, A.R., A new on­axis multimode Meents, A., Boehler, P., spectrometer for the macromolecular Thominet, V. and Schulze­ crystallography beamlines of the Briese, C. Swiss Light Source

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Volume Issue First page Paper category Total Authors Title downloads 17 2 289 research papers 263 Rack, A., Rack, T., Stiller, M., In vitro synchrotron­based Riesemeier, H., Zabler, S. and radiography of micro­gap formation at Nelson, K. the implant­abutment interface of two­ piece dental implants 16 2 143 research papers 262 Owen, R.L., Holton, J.M., Determination of X­ray flux using Schulze­Briese, C. and silicon pin diodes Garman, E.F. 16 2 129 research papers 248 Garman, E.F. and Nave, C. Radiation damage in protein crystals examined under various conditions by different methods

Journal of Synchrotron Radiation ­ facility information pages This section provides regular news from a number of synchrotron facilities. Participating facilities pay a fee for advertising and open­access vouchers.

Current participants APS DESY ESRF MAX­lab Paul Scherrer Institut Photon Factory SPring­8

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Submission to publication Euroforum Infantes, San Lorenzo de El Escorial, Spain 20 August, 09:00­13:00, Sala10 A/JAC/JSR Attendees: Acta A, JAC and JSR Editors and Co­editors IUCr staff attending: Nicola Ashcroft, David Hoare, Peter Strickland, Tony Weight

20 August, 15:00­18:00, Sala07 B/D/F Attendees: Acta B, D and F Editors and Co­editors IUCr staff attending: Jill Bradshaw, David Hoare, Louise Jones

21 August, 09:00­10:30, Auditorio02 C/E Attendees: Acta C and E Editors and Co­editors IUCr staff attending: Sean Conway, David Hoare, Gillian Holmes

Three submission to publication sessions will be run. It is planned to cover a selection of the following topics in each of the sessions.

AUTHORING AND SUBMISSION Writing a paper Using the Word template, LaTex template, publBio, pubCIF Submission Overview, file uploading, information requirements, contact/correspondence authors, duplication checking, structural papers, review PDFs, validation reports, Co­editor assignment, common submission problems

ARTICLE REVIEW Day­to­day handling of authors and reviewers Initial assessment of the article, reasons for immediate rejection, considerations in the selection of referees, maintaining the quality of the journal, ensuring timely refereeing, guiding/helping referees, maintaining referee anonymity, keeping referees informed Status system Contacting authors, tools for inviting referees, chasing referees, review reports, thanking referees, asking for revisions, second reviews, decisions (reject/withdraw, accept, transfer), article completeness, viewing completed articles, status system problems

TECHNICAL EDITING AND PRODUCTION File conversion Word or Latex files, or CIFS; Tiff files, supplementary files

129 IUCr Commission on Journals, Madrid Meeting, 19­21 August 2011

Technical editing Filtering, reference checking, equations, figures, assigning chemical names (C/E session only), correcting grammar/spelling, house style, SGML Typesetting and proofing Typesetting, proofing out, author corrections, second proofs Putting articles online Issue preparation, file conversion, quality control, e­reprints Journal printing File preparation, covers, colour planning, running sheets, distribution

QUESTIONS FOR CO­EDITORS TO CONSIDER What new submission system features would be useful for Co­editors? How can finding referees be improved and are there any tools for this that might be incorporated into the submission system? Are any changes necessary to the standard questions that reviewers are asked to answer? Are there any measures that would improve the consistency of the review process? Are the documentation and help pages for authors, editors and referees clear?

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DEMONSTRATIONS Euroforum Infantes, San Lorenzo de El Escorial, Spain 21 August 09:00­10:30 Demonstration of publication tools and new developments (Sala10)

Demonstration of International Tables Online (Sala11)

Additional demonstrations may be available at the meeting.

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