Information card for entry 2228195

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquacalcium(II)]-bis(μ-quinoline-3-carboxylato)]
• Formula: C20 H16 Ca N2 O6
• Calculated formula: C20 H16 Ca N2 O6
• SMILES: [Ca]1([OH2])([OH2])([O]=C([O]12)c1cnc3ccccc3c1)[O]1C(c3cc4c(nc3)cccc4)=[O][Ca]213([OH2])([OH2])([O]=C(O3)c1cnc2ccccc2c1)OC(c1cc2c(nc1)cccc2)=O
• Title of publication: <i>catena</i>-Poly[[diaquacalcium(II)]-bis(μ-quinoline-3-carboxylato)]
• Authors of publication: Miao, Dong-Liang; Li, Shi-Jie; Song, Wen-Dong; Liu, Juan-Hua; Li, Xiao-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1441 - m1442
• a: 16.0115 ± 0.0016 Å
• b: 15.3636 ± 0.0016 Å
• c: 7.7962 ± 0.0008 Å
• α: 90°
• β: 97.928 ± 0.001°
• γ: 90°
• Cell volume: 1899.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes