Information card for entry 2105000

Structure parameters

• Chemical name: hexaquanickel(II) nitrate (15-crown-5) dihydrate
• Formula: C10 H36 N2 Ni O19
• Calculated formula: C10 H36 N2 Ni O19
• SMILES: C1COCCOCCOCCOCCO1.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
• Title of publication: [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K
• Authors of publication: Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 486 - 498
• a: 11.967 ± 0.002 Å
• b: 12.69 ± 0.002 Å
• c: 15.993 ± 0.002 Å
• α: 90°
• β: 101.55 ± 0.02°
• γ: 90°
• Cell volume: 2379.5 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes