Information card for entry 2104810

Structure parameters

• Chemical name: diaqua(15-crown-5)nickel(II) hydrogen sulfate
• Formula: C10 H26 Ni O15 S2
• Calculated formula: C10 H26 Ni O15 S2
• SMILES: [Ni]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)([OH2])[OH2].S(=O)(=O)([O-])O.S(=O)(=O)([O-])O
• Title of publication: On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K
• Authors of publication: Siegler, Maxime A.; Stavitski, Eli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 430 - 440
• a: 17.8198 ± 0.0003 Å
• b: 14.8945 ± 0.0001 Å
• c: 14.6052 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3876.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes