Information card for entry 2213369

Structure parameters

• Chemical name: Hexaaquahexakis(μ~2~-3,5-diamino-1,2,4-triazole)trinickel(II) trisulfate octadecahydrate
• Formula: C12 H78 N30 Ni3 O36 S3
• Calculated formula: C12 H78 N30 Ni3 O36 S3
• Title of publication: Hexaaquahexakis(μ~2~-3,5-diamino-1,2,4-triazole)trinickel(II) trisulfate octadecahydrate
• Authors of publication: Zhang, Guo-Fang; Zhao, Shu-Min; She, Jiang-Bo; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1517 - m1518
• a: 12.664 ± 0.002 Å
• b: 12.664 Å
• c: 63.653 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8840.8 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes