Information card for entry 2108098

Structure parameters

• Chemical name: [Ni(pydcH)2](H2O)3
• Formula: C56 H44 N8 Ni4 O44
• Calculated formula: C56 H44 N8 Ni4 O44
• Title of publication: An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O
• Authors of publication: Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 413 - 418
• a: 27.5303 ± 0.0018 Å
• b: 19.6477 ± 0.0013 Å
• c: 13.7534 ± 0.0009 Å
• α: 90°
• β: 115.261 ± 0.002°
• γ: 90°
• Cell volume: 6727.9 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes