Information card for entry 2104238

Structure parameters

• Common name: cis-tetraaquadinitratonickel(II) (15-crown-5) trans-tetraaquadinitratonickel(II) (15-crown-5)
• Formula: C20 H56 N4 Ni2 O30
• Calculated formula: C20 H56 N4 Ni2 O30
• SMILES: C1COCCOCCOCCOCCO1.[Ni]([OH2])([OH2])([OH2])([OH2])(ON(=O)=O)ON(=O)=O
• Title of publication: The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5
• Authors of publication: Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: 725 - 737
• a: 15.352 ± 0.001 Å
• b: 16.278 ± 0.001 Å
• c: 30.716 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7675.9 ± 0.8 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes