Information card for entry 2237752

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaquacobalt(II)]-bis{μ-2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetato}] dihydrate]
• Formula: C28 H28 Co N2 O12
• Calculated formula: C28 H28 Co N2 O12
• SMILES: [Co]1([OH2])([OH2])(OC(=O)C[n+]2cccc(c2)c2ccc(cc2)C(=O)[O-])(OC(=O)c2ccc(c3ccc[n+](CC(=O)[O-])c3)cc2)OC(=O)C[n+]2cccc(c2)c2ccc(cc2)C(=O)O[Co](OC(=O)C[n+]2cccc(c2)c2ccc(cc2)C(=O)O1)([OH2])[OH2].O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaquacobalt(II)]-bis{μ-2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetato}] dihydrate]
• Authors of publication: Gao, Wei; Zhang, Xiu-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m252
• a: 7.5943 ± 0.0003 Å
• b: 7.9123 ± 0.0003 Å
• c: 10.7673 ± 0.0004 Å
• α: 88.769 ± 0.001°
• β: 81.681 ± 0.001°
• γ: 83.92 ± 0.001°
• Cell volume: 636.57 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes