Information card for entry 2207012

Structure parameters

• Chemical name: Tetra-aqua-bis[2,3-bis(5-methyl-1,3,4-thiadiazole-2- thiomethyl)quinoxaline]-nickel(II) diperchlorate diacetone solvate
• Formula: C38 H48 Cl2 N12 Ni O14 S8
• Calculated formula: C38 H48 Cl2 N12 Ni O14 S8
• SMILES: [OH2][Ni]([n]1c(C)sc(n1)SCc1nc2ccccc2nc1CSc1nnc(C)s1)([n]1c(C)sc(n1)SCc1nc2ccccc2nc1CSc1nnc(s1)C)([OH2])([OH2])[OH2].[O-]Cl(=O)(=O)=O.O=C(C)C.[O-]Cl(=O)(=O)=O.O=C(C)C
• Title of publication: Tetraaquabis[2,3-bis(5-methyl-1,3,4-thiadiazol-2-ylsulfanylmethyl)quinoxaline]nickel(II) bis(perchlorate) acetone disolvate
• Authors of publication: Xie, Ya-Bo; Wang, Xiang-Jie; Wang, Dao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2086 - m2087
• a: 8.3 ± 0.007 Å
• b: 12.223 ± 0.009 Å
• c: 13.964 ± 0.01 Å
• α: 81.108 ± 0.013°
• β: 86.415 ± 0.012°
• γ: 79.596 ± 0.013°
• Cell volume: 1375.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes