Information card for entry 2207930

Structure parameters

• Chemical name: catena-Poly[[[diaquacalcium(II)]bis[μ-2-(pyridinium-1-yl)butanedioato- κO^1^:O^4^]] 2.5-hydrate]
• Formula: C18 H25 Ca N2 O12.5
• Calculated formula: C18 H25 Ca N2 O12.5
• SMILES: [Ca]([OH2])([OH2])(OC(=O)[C@@H](CC(=O)O1)[n+]2ccccc2)OC(=O)[C@H]([n+]2ccccc2)CC(=O)O[Ca]1([OH2])([OH2])(OC(=O)[C@@H](CC(=O)[O-])[n+]1ccccc1)OC(=O)[C@H]([n+]1ccccc1)CC(=O)[O-].O.O.O.O.O.[Ca]([OH2])([OH2])(OC(=O)[C@H](CC(=O)O1)[n+]2ccccc2)OC(=O)[C@@H]([n+]2ccccc2)CC(=O)O[Ca]1([OH2])([OH2])(OC(=O)[C@H](CC(=O)[O-])[n+]1ccccc1)OC(=O)[C@@H]([n+]1ccccc1)CC(=O)[O-].O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaquacalcium(II)]bis[μ-2-(pyridinium-1-yl)butanedioato-κ<i>O</i>^1^:<i>O</i>^4^]] 2.5-hydrate]
• Authors of publication: Tian, Dong-Kui; Li, Song-Lin; Hou, Jian-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m130 - m132
• a: 31.766 ± 0.014 Å
• b: 9.8281 ± 0.0013 Å
• c: 14.2746 ± 0.0016 Å
• α: 90°
• β: 103.018 ± 0.016°
• γ: 90°
• Cell volume: 4342 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes