Information card for entry 4328118

Structure parameters

• Formula: C75.5 H87.75 Ge4 N12 Ni2 O16.5 S10
• Calculated formula: C75.5 H48 Ge4 N12 Ni2 O16.5 S10
• SMILES: c1ccc2c3[n]1[Ni]14([n]5cccc(c35)cc2)([n]2cccc3c2c2[n]1cccc2cc3)[n]1cccc2c1c1[n]4cccc1cc2.O.O.OC.O.O.[S-][Ge]12S[Ge]3([S-])S[Ge](S1)([S-])S[Ge](S2)(S3)[S-].CO.CO.O.O.O.c1ccc2c3[n]1[Ni]14([n]5cccc(c35)cc2)([n]2cccc3c2c2[n]1cccc2cc3)[n]1cccc2c1c1[n]4cccc1cc2.O.OC.O.O.O.O.O
• Title of publication: Ionic Crystals of {[Ni(phen)3]2Ge4S10}.xSol, Showing Solid-State Solvatochromism and Rapid Solvent-Induced Recrystallization
• Authors of publication: Wen-Qin Mu; Qin-Yu Zhu; Li-Sheng You; Xu Zhang; Wen Luo; Guo-Qing Bian; Jie Dai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1330 - 1335
• a: 45.425 ± 0.004 Å
• b: 18.7598 ± 0.0013 Å
• c: 24.955 ± 0.002 Å
• α: 90°
• β: 121.731 ± 0.002°
• γ: 90°
• Cell volume: 18087 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No