Information card for entry 2201597

Structure parameters

• Formula: C14 H20 N2 Ni2 O15
• Calculated formula: C14 H20 N2 Ni2 O15
• SMILES: [Ni]1234(OC(=O)c5[n]3c(ccc5)C(O[Ni]([OH2])([OH2])([OH2])([OH2])[OH2])=[O]1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O.O
• Title of publication: Pentaaqua(μ-pyridine-2,6-dicarboxylato-<i>N,O,O</i>',<i>O</i>'')(pyridine-2,6-dicarboxylato-<i>N,O,O</i>'')dinickel(II) dihydrate
• Authors of publication: Yi-Hang Wen; Zhao-Ji Li; Ye-Yan Qin; Yao Kang; Yu-Biao Chen; Jian-Kai Cheng; Yuan-Gen Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m762 - m764
• a: 8.3399 ± 0.0002 Å
• b: 27.2748 ± 0.0006 Å
• c: 9.6593 ± 0.0001 Å
• α: 90°
• β: 98.588 ± 0.001°
• γ: 90°
• Cell volume: 2172.56 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes