Information card for entry 4328119

Structure parameters

• Formula: C72 H95 Ge4 N12 Ni2 O23.5 S10
• Calculated formula: C72 H48 Ge4 N12 Ni2 O23.5 S10
• SMILES: c1ccc2c3[n]1[Ni]14([n]5cccc(c35)cc2)([n]2cccc3c2c2[n]1cccc2cc3)[n]1cccc2c1c1[n]4cccc1cc2.O.O.O.O.O.[S-][Ge]12S[Ge]3([S-])S[Ge](S1)([S-])S[Ge](S2)(S3)[S-].O.O.O.O.O.O.O.O.c1ccc2c3[n]1[Ni]14([n]5cccc(c35)cc2)([n]2cccc3c2c2[n]1cccc2cc3)[n]1cccc2c1c1[n]4cccc1cc2.O.O.O.O.O.O.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: 50.563 ± 0.004 Å
• b: 14.6406 ± 0.0011 Å
• c: 25.0692 ± 0.0019 Å
• α: 90°
• β: 95.38 ± 0.002°
• γ: 90°
• Cell volume: 18476 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No