Information card for entry 2208147

Structure parameters

• Chemical name: catena-Poly[[diaquacalcium(II)]bis[μ-2-oxo-1,2-dihydropyridine-1-acetato]]
• Formula: C14 H16 Ca N2 O8
• Calculated formula: C14 H16 Ca N2 O8
• SMILES: [Ca]1([OH2])([OH2])([O]=C([O]12)Cn1c(=O)cccc1)[O]1C(Cn3c(=O)cccc3)=[O][Ca]123([OH2])([OH2])([O]=C(O3)Cn1c(=O)cccc1)OC(Cn1c(=O)cccc1)=O
• Title of publication: <i>catena</i>-Poly[[diaquacalcium(II)]bis[μ-2-oxo-1,2-dihydropyridine-1-acetato]]
• Authors of publication: Jing-Gui Zhao; Shan Gao; Zhu-Yan Zhang; Li-Hua Huo; Hui Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m278 - m280
• a: 7.9996 ± 0.0016 Å
• b: 8.2377 ± 0.0016 Å
• c: 24.153 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes