Information card for entry 2205011

Structure parameters

• Chemical name: poly[[diaquacalcium(II)]-μ~4~-benzene-1,3-dioxyacetato]
• Formula: C10 H12 Ca O8
• Calculated formula: C10 H12 Ca O8
• SMILES: [O-]C(=O)COc1cccc(OCC(=O)[O-])c1.[Ca]([OH2])[OH2]
• Title of publication: Twinned poly[[diaquacalcium(II)]-μ~4~-benzene-1,3-dioxyacetato]
• Authors of publication: Gao, Shan; Huo, Li-Hua; Liu, Ji-Wei; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m407 - m409
• a: 15.795 ± 0.003 Å
• b: 7.917 ± 0.002 Å
• c: 9.829 ± 0.002 Å
• α: 90°
• β: 90.65 ± 0.03°
• γ: 90°
• Cell volume: 1229 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes