Information card for entry 2228966

Structure parameters

• Chemical name: Poly[aqua(dimethyl sulfoxide)(μ~4~-pyridine-2,5-dicarboxylato)calcium(II)]
• Formula: C9 H11 Ca N O6 S
• Calculated formula: C9 H11 Ca N O6 S
• SMILES: [Ca]([O]=S(C)C)[OH2].n1cc(ccc1C(=O)[O-])C(=O)[O-]
• Title of publication: Poly[aqua(dimethyl sulfoxide)(μ~4~-pyridine-2,5-dicarboxylato)calcium(II)]
• Authors of publication: Pasdar, Hoda; Safari, Zahra; Aghabozorg, Hossein; Notash, Behrouz; Mirzaei, Masoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m221
• a: 10.449 ± 0.002 Å
• b: 11.45 ± 0.002 Å
• c: 10.325 ± 0.002 Å
• α: 90°
• β: 95.93 ± 0.03°
• γ: 90°
• Cell volume: 1228.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes