Information card for entry 2202300

Structure parameters

• Formula: C6 H22 Cl4 N2 Ni O4
• Calculated formula: C6 H22 Cl4 N2 Ni O4
• SMILES: [Ni]([OH2])([OH2])([OH2])(Cl)(Cl)Cl.[Cl-].O.[NH+]12CC[NH+](CC1)CC2
• Title of publication: 1,4-Diazoniabicyclo[2.2.2]octane triaquatrichloronickelate(II) chloride monohydrate
• Authors of publication: Bremner, Colin A.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m797 - m799
• a: 6.7019 ± 0.0001 Å
• b: 11.9573 ± 0.0002 Å
• c: 18.0923 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1449.86 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes