Information card for entry 2241358

Structure parameters

• Chemical name: Hexaaquanickel(II) bis(6-oxo-1,6-dihydropyridine-3-carboxylate)
• Formula: C12 H20 N2 Ni O12
• Calculated formula: C12 H20 N2 Ni O12
• SMILES: C(=O)([O-])c1ccc(=O)[nH]c1.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1(=O)ccc(c[nH]1)C(=O)[O-]
• Title of publication: The crystal structure of a new polymorph of hexaaquanickel(II) bis(6-oxo-1,6-dihydropyridine-3-carboxylate)
• Authors of publication: Pérez-Aguirre, Rubén; Pérez-Yáñez, Sonia; Beobide, Garikoitz; Castillo, Oscar; Gutiérrez-Zorrilla, Juan Manuel; Luque, Antonio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m238 - m239
• a: 6.262 ± 0.0005 Å
• b: 7.1053 ± 0.0007 Å
• c: 10.7101 ± 0.001 Å
• α: 102.461 ± 0.008°
• β: 96.754 ± 0.007°
• γ: 114.823 ± 0.008°
• Cell volume: 410.49 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes