Information card for entry 2222724

Structure parameters

• Chemical name: Poly[bis(μ~2~-pyrimidine-2-carboxylato- κ^4^<i>O</i>,<i>N</i>:<i>O</i>',<i>N</i>')calcium]
• Formula: C10 H6 Ca N4 O4
• Calculated formula: C10 H6 Ca N4 O4
• SMILES: C(=O)([O-])c2ncccn2.[Ca+2].C(=O)(c1ncccn1)[O-]
• Title of publication: Poly[bis(μ~2~-pyrimidine-2-carboxylato-κ^4^<i>O</i>,<i>N</i>:<i>O</i>',<i>N</i>')calcium]
• Authors of publication: Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m878 - m879
• a: 6.5312 ± 0.0012 Å
• b: 6.5312 ± 0.0012 Å
• c: 25.734 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1097.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d :2
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes