Information card for entry 2104408

Structure parameters

• Chemical name: Tris(aqua)bis(4-cyanopyridine)nickel(II) sulphate.H~2~O
• Formula: C12 H16 N4 Ni O8 S
• Calculated formula: C12 H16 N4 Ni O8 S
• SMILES: [Ni]([OH2])([OH2])([OH2])([n]1ccc(cc1)C#N)([n]1ccc(cc1)C#N)OS(=O)(=O)[O-].O
• Title of publication: Inverse bilayer structure of mononuclear Co^II^ and Ni^II^ complexes of the type <i>M</i>(H~2~O)~3~(SO~4~)(4-CNpy)~2~
• Authors of publication: Das, Birinchi K.; Bora, Sanchay J.; Bhattacharyya, Manjit K.; Barman, Rama K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: 467 - 473
• a: 17.2117 ± 0.0008 Å
• b: 8.4275 ± 0.0004 Å
• c: 12.5984 ± 0.0006 Å
• α: 90°
• β: 94.644 ± 0.001°
• γ: 90°
• Cell volume: 1821.42 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes