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Supporting Information Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers. This journal is © the Partner Organisations 2018 Supporting information Dinuclear Lanthanide-Lithium Complexes Based on Fluorinated β-Diketonate with Acetal Group: Magnetism and Effect of Crystal Packing on Mechanoluminescence Denis N. Bazhin,1,2* Yulia S. Kudyakova,1 Artem S. Bogomyakov,3 Pavel A. Slepukhin,1,2 Grigory A. Kim,1 Yanina V. Burgart,1,2 Victor I. Saloutin1,2 1Postovsky Institute of Organic Synthesis, the Ural Branch of the Russian Academy of Sciences, 620990 Ekaterinburg, Russian Federation 2Ural Federal University named after the First President of Russia B.N. Eltsin, Mira Str. 19, 620002, Ekaterinburg, Russian Federation 3International Tomography Center, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation S1. Experimental section S2. SHAPE measurements of the coordination sphere geometry for the Ln(III) and Li(I) centers in the complexes 1-6 S3. Bond lengths (Å) of the metal coordination environments for complexes 1-6 S4. H-bond parameters for complexes 4-6 S5. Luminescence of complexes 1-3 S6. Crystal packings of Dy (III) complexes 3 and 6 S7. Magnetic measurements for [(DyL3)(LiL)(MeOH)] S1. EXPERIMENTAL SECTION LiL was synthesized according to the procedure described in our previous work [1]. Lanthanide salts TbCl3·6H2O (99.99%), Dy(OAc)3·4H2O (99.99%), Dy(NO3)3·5H2O (99.9%) were obtained from Alfa Aesar, EuCl3·6H2O (99.99%) and Eu(NO3)3·5H2O (99.9%) – from Merck and used without further purification. 1 19 13 H, F and C NMR spectra were recorded on AVANCE-500 spectrometer in methanol-d4 using 1 Me4Si and C6F6 as internal standards. In H NMR spectra the solvent residual signals observed at δ 3.32 (methanol) and 4.87 (water) ppm. IR diffuse-reflectance spectra were recorded with a Perkin-Elmer Spectrum One FTIR instrument in the range 400–4000 cm-1. Fluorescence and phosphorescence spectra were recorded in the solid state on a Varian Cary Eclipse fluorescence spectrophotometer with mutually perpendicular beams. Triboluminescence was measured in “Bio/Chemiluminescence” mode. Elemental analysis was performed using a Perkin Elmer PE 2400 Series II analyzer. X-ray diffraction studies of the single crystals of 1-6 were carried out on an Xcalibur 3 diffractometer (Oxford Diffraction, UK) with CCD detector according to standard procedure [monochromatized Mo Kα radiation; ω-scanning with a step 1o at 295(2) K]. A correction for absorption was applied empirically. The structures were solved by the direct statistical method and refined by full-matrix least-squares method (with F2) in an anisotropic approximation for all non- hydrogen atoms except those for the disordered fragments. Hydrogen atoms were added in calculated positions and refined in an isotropic approximation in the “riding” model. All calculations were performed using Olex shell [2] and SHELX program package [3]. The main crystallographic data and experimental details are collected in Table S1. CCDC file numbers 1855391-1855396 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via https://www.ccdc.cam.ac.uk/data_request/cif, or by emailing [email protected], or by contacting the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax +44 1223 336033. The magnetic susceptibility of the polycrystalline samples was measured with a Quantum Design MPMSXL SQUID magnetometer in the temperature range 2-300 K in the magnetic field of 5 kOe. Diamagnetic corrections were made using the Pascal constants. The effective magnetic moment 2 1/2 1/2 was calculated as µeff(T) = [(3k/NAµB )T] (8T) . Frequency dependent ac susceptibilities were measured under 1 kOe dc field at various temperatures. Lithium (2Z)-1,1,1-trifluoro-5,5-dimethoxy-4-oxohex-2-en-2-olate (LiL). White solid, m.p. -1 270 °C (dec.). IR (ATR, cm ): 2999, 2947, 2841 (ν Csp3H); 1645 s (νs C=O); 1515, 1481 (ν C=C); 1 1306, 1246 (δ C–H); 1184, 1136 s (νs C–F); 707 (δ CF3). H NMR (500 MHz) δ 1.37 s (3H, CH3), 19 13 3.22 s (6H, OCH3) , 5.97 s (1H, CH); F NMR (470 MHz) δ 87.70 s (3F, CF3); C NMR (125 MHz) δ 12.36, 80.68, 87.72, 91.81, 111.02 (q, CF3, JCF = 287 Hz), 163.97 (q, J = 30 Hz), 186.72. Synthesis of Ln/Li complexes 1-6. General procedure. To a solution of LiL (200 mg, 0.85 mmol) in 15 mL of methanol (for 1-3) or ethanol (for 4-6), the Ln(III) salt (0.22 mmol) was added and the mixture was strirred at room temperature for a further 1 h. The resulting solution was slowly evaporated to afford colorless or slightly colored crystals suitable for single-crystal X-ray diffraction structure analysis. Preparation of [(LnL3)(LiL)(H2O)] 4-6 from [(LnL3)(LiL)(MeOH)] 1-3. Complex 1-3 was dissolved in ethanol (5% water content) and heated under reflux until a clear solution was obtained. After cooling to room temperature, the resulting solution was slowly evaporated to afford crystalline complex 4-6. Preparation of [(LnL3)(LiL)(MeOH)] 1-3 from [(LnL3)(LiL)(H2O)] 4-6. Complex 4-6 was dissolved in methanol and heated under reflux until a clear solution was obtained. After cooling to room temperature, the resulting solution was slowly evaporated to afford crystalline complex 1-3. -1 [(EuL3)(LiL)(MeOH)] (1). Yield 222 mg (92%). IR (ATR, cm ): 3694, 3395 br (νs O–H); 2949, 2841 (ν Csp3H); 1634 s (νs C=O); 1519, 1473, 1435 (ν C=C); 1314, 1246 (δ C–H); 1187, 1139 s (νs C–F); 704 (δ CF3). Anal. Calcd for C33H44F12LiO17Eu: C, 36.05; H, 4.03. Found: C, 35.81; H, 3.88. -1 [(TbL3)(LiL)(MeOH)] (2). Yield 231 mg (95%). IR (ATR, cm ): 3695, 3387 br (νs O–H); 2950, 2841 (ν Csp3H); 1635 s (νs C=O); 1519, 1476 s, 1437 (ν C=C); 1315, 1247 (δ C–H); 1188, 1141 s (νs C–F); 705 (δ CF3). Anal. Calcd for C33H44F12LiO17Tb: C, 35.82; H, 4.01. Found: C, 35.63; H, 3.79. -1 [(DyL3)(LiL)(MeOH)] (3). Yield 215 mg (88%). IR (ATR, cm ): 3695, 3383 br (νs O–H); 2949, 2841 (ν Csp3H); 1635 s (νs C=O); 1518, 1476 s, 1435 (ν C=C); 1315, 1246 (δ C–H); 1186, 1139 s (νs C–F); 704 (δ CF3). Anal. Calcd for C33H44F12LiO17Dy: C, 35.70; H, 4.00. Found: C, 35.49; H, 3.84. -1 [(EuL3)(LiL)(H2O)] (4). Yield 169 mg (71%). IR (ATR, cm ): 3534, 3487 (νs O–H); 2998, 2958, 2841 (ν Csp3H); 1633 s (νs C=O); 1517, 1463 s, 1435 (ν C=C); 1318, 1246 (δ C–H); 1197, 1142 s (νs C–F); 708 (δ CF3). Anal. Calcd for C32H42EuF12LiO17: C, 35.41; H, 3.90. Found: C, 35.23; H, 3.82. -1 [(TbL3)(LiL)(H2O)] (5). Yield 180 mg (75%). IR (ATR, cm ): 3536, 3487 (νs O–H); 2998, 2951, 2841 (ν Csp3H); 1634 s (νs C=O); 1517, 1467 s, 1436 (ν C=C); 1319, 1247 (δ C–H); 1197, 1141 s (νs C–F); 705 (δ CF3). Anal. Calcd for C32H42TbF12LiO17: C, 35.18; H, 3.87. Found: C, 35.03; H, 3.79. -1 [(DyL3)(LiL)(H2O)] (6). Yield 164 mg (68%). IR (ATR, cm ): 3537, 3487 (νs O–H); 3002, 2969, 2841 (ν Csp3H); 1634 s (νs C=O); 1517, 1466 s, 1436 (ν C=C); 1319, 1247 (δ C–H); 1198, 1143 s (νs C–F); 708 (δ CF3). Anal. Calcd for C32H42DyF12LiO17: C, 35.06; H, 3.86. Found: C, 34.88; H, 3.72. MeO Me CF MeO 3 O O MeO Me CF MeO 3 O O O O O OMe O CF3 F3C Me OMe Me OMe OMe Figure S1. The core of bimetallic complex 3 and coordination mode of diketonate anion (Lˉ). Hydrogens are not shown for clarity 1H NMR spectrum of LiL. 19F NMR spectrum of LiL. 13C NMR spectrum of LiL. Table S1. Main Crystallographic Data and Experimental Details for 1-6 1 2 3 4 5 6 [(EuL3)LiL(MeOH] [(TbL3)LiL(MeOH)] [(DyL3)LiL(MeOH)] [(EuL3)LiL(H2O)] [(TbL3)LiL(H2O)] [(DyL3)LiL(H2O)] empirical formula C33H44EuF12LiO17 C33H44F12LiO17Tb C33H44DyF12LiO17 C32H42EuF12LiO17 C32H42F12LiO17Tb C32H42DyF12LiO17 colour colourless colourless colourless light pink colourless colourless crystal size, mm3 0.26 × 0.22 × 0.17 0.25 × 0.20 × 0.15 0.34 × 0.27 × 0.18 0.25 × 0.20 × 0.15 0.25 × 0.20 × 0.15 0.25 × 0.20 × 0.15 fw 1099.58 1106.54 1110.12 1085.56 1092.52 1096.10 T, K 295(2) 295(2) 295(2) 295(2) 295(2) 295(2) cryst syst monoclinic monoclinic monoclinic monoclinic monoclinic monoclinic space group Pn Pn Pn P21/c P21/c P21/c Z 2 2 2 4 4 4 a, Å 12.1561(6) 12.1678(6) 12.3203(4) 17.0562(4) 17.0754(4) 17.0892(3) b, Å 12.2251(4) 12.1989(3) 12.2197(4) 12.0115(4) 11.9683(4) 11.9719(2) c, Å 15.8952(4) 15.8643(5) 15.8773(5) 22.3205(6) 22.2027(7) 22.2112(5) α, deg 90 90 90 90 90 90 β, deg 94.761(3) 94.541(4) 94.512(3) 94.358(3) 94.196(3) 94.1377(19) γ, deg 90 90 90 90 90 90 V, Å3 2354.02(16) 2347.41(15) 2382.94(14) 4559.6(2) 4525.3(2) 4532.35(16) -3 dcalc, g·cm 1.550 1.566 1.546 1.581 1.582 1.606 µ, mm-1 1.443 1.617 1.677 1.488 1.675 1.762 F(000) 1102 1108 1108 2176 2148 2188 2θmax, deg 61.62 61.36 61.84 61.94 61.72 61.80 no.
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