Information card for entry 2108097

Structure parameters

• Common name: [Ni(pydcH)(pydc)](H3O)(H2O)2]
• Formula: C14 H14 N2 Ni2 O11
• Calculated formula: C14 H14 N2 Ni O11
• SMILES: [Ni]1234([O]=C(O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(O)=[O]2.O.O.O
• 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: 13.7266 ± 0.0012 Å
• b: 16.9157 ± 0.0015 Å
• c: 16.908 ± 0.0014 Å
• α: 69.7619 ± 0.0011°
• β: 69.3377 ± 0.0011°
• γ: 69.3655 ± 0.0011°
• Cell volume: 3325.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes