Information card for entry 2231879

Structure parameters

• Chemical name: <i>catena</i>-Poly[[triaquanickel(II)]-μ-5-carboxybenzene-1,3-dicarboxylato- κ^2^<i>O</i>^1^:<i>O</i>^3^]
• Formula: C9 H10 Ni O9
• Calculated formula: C9 H10 Ni O9
• SMILES: [Ni](OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O)([OH2])([OH2])([OH2])OC(=O)c1cc(cc(C(=O)O[Ni]([OH2])([OH2])[OH2])c1)C(=O)O
• Title of publication: <i>catena</i>-Poly[[triaquanickel(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
• Authors of publication: Yao, Xing-Jun; Yuan, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1331 - m1332
• a: 6.838 ± 0.002 Å
• b: 18.809 ± 0.005 Å
• c: 10.705 ± 0.003 Å
• α: 90°
• β: 126.901 ± 0.014°
• γ: 90°
• Cell volume: 1101 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes