Information card for entry 2017857

Structure parameters

• Chemical name: hexaaqua nickel(II) bissulfato-1,4,8,11-tetraazacyclotetradecane nickelate(II) dihydrate
• Formula: C10 H40 N4 Ni2 O16 S2
• Calculated formula: C10 H40 N4 Ni2 O16 S2
• SMILES: O(S(=O)(=O)[O-])[Ni]123([NH]4CCC[NH]3CC[NH]1CCC[NH]2CC4)OS(=O)(=O)[O-].[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Hexaaquanickel(II) disulfato(1,4,8,11-tetraazacyclotetradecane)nickelate(II) dihydrate
• Authors of publication: Churchard, Andrew James; Cyrański, Michał Ksawery; Grochala, Wojciech
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m263 - m265
• a: 8.0997 ± 0.0007 Å
• b: 8.436 ± 0.0006 Å
• c: 9.3521 ± 0.0009 Å
• α: 98.558 ± 0.007°
• β: 99.869 ± 0.008°
• γ: 91.64 ± 0.007°
• Cell volume: 621.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes