<p>Journal of Molecular Modeling, Electronic supporting material </p><p>Influence of 1,2alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.</p><p>Jan Svoboda1,a, Klára Melánová1,a, Vítězslav Zima1,a, Ludvík Beneš2a, Milan Pšenička3, Miroslav Pospíšil3, Petr Kovář3*</p><p>1 Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Sq. 2, 162 06 Prague 6, Czech Republic 2 Faculty of Chemical Technology, University of Pardubice, 532 10 Pardubice, Czech Republic a Present address: Joint Laboratory of Solid State Chemistry, Studentská 95, 53210 Pardubice, Czech Republic</p><p>3 Charles University in Prague, Faculty of Mathematics and Physics, Ke Karlovu 3, 121 16 Prague 2, Czech Republic</p><p>* Corresponding author: kovar @karlov.mff.cuni.cz, tel. 00420 221911245, fax. 00420221911249</p><p>Table S1 Formulas of strontium phenylphosphonate intercalated with 1,2-alkanediols together with the results of elemental and thermogravimetric analyses</p><p>Intercalate Formula of the product C [%] H [%] Total weight found/calc. found/calc. loss [%] found/calc.</p><p>Hydrate SrC6H5PO3·1.75H2O 26.11/26.18 2.72/3.11 36.5/36.56</p><p>SrPhP-12C2 SrC6H5PO3·0.5diol·0.5H2O 28.89/29.63 3.02/3.20 39/39.95</p><p>SrC6H5PO3·0.5diol·1H2O 28.89/28.72 3.02/3.44 39/40.15</p><p>SrPhP-12C3 SrC6H5PO3·0.5diol·0.5H2O 30.22/30.98 3.23/3.47 37/38.47</p><p>SrPhP-12C4 SrC6H5PO3·0.5diol·0.5H2O 31.76/32.27 3.41/3.72 40/41.37</p><p>SrPhP-12C5 SrC6H5PO3·0.3diol·0.7H2O 29.71/31.33 3.26/3.50 39/39.28</p><p>SrPhP-12C6 SrC6H5PO3·0.5diol·0.5H2O 34.52/34.67 4.08/4.20 45/44.00</p><p>1 Fig. S1 Thermogravimetric curves of the prepared intercalates.</p><p>2 Fig. S2 Powder Xray diffraction patterns of the prepared intercalates.</p><p>3 Fig. S3 Coordination of 1,2-ethanediol to strontium atoms.</p><p>Fig. S4 Coordination of 1,2-propanediol to strontium atoms.</p><p>4 Fig. S5 Atomic density profiles of the SrPhP-12C4, SrPhP-12C5, and SrPhP-12C6 intercal- ates in the direction perpendicular to the host layers. The peaks in atomic density profiles are not labelled mostly due to a high degree of disorder in the interlayer space and the impossibil- ity to assign the peaks to individual atoms.</p><p>5 Fig. S6 Atomic density profiles in z (left) and x (right) directions for an ordered</p><p>(SrPhP12C20.5H2O) and disordered (SrPhP-12C2-1H2O) arrangements of the diol molecules in the intercalate.</p><p>A B Fig. S7 Coordination of 1,2-pentanediol to strontium atoms with diol molecules in all trans (A) and distorted (B) conformations.</p><p>6 Fig. S8 Alternation of diol and water molecules in the SrPhP-12C3 intercalate.</p><p>Fig. S9 Alternation of diol and water molecules in the SrPhP-12C5 intercalate (shown for all- trans conformation of the 1,2-pentanediol molecule).</p><p>7</p>