Information card for entry 2232638

Structure parameters

• Chemical name: Poly[(aquacalcium)-μ~4~-pyrazine-2,3-dicarboxylato]
• Formula: C6 H4 Ca N2 O5
• Calculated formula: C6 H4 Ca N2 O5
• SMILES: [OH2][Ca].[O-]C(=O)c5nccnc5C([O-])=O
• Title of publication: Poly[(aquacalcium)-μ~4~-pyrazine-2,3-dicarboxylato]
• Authors of publication: Yang, Qing-Feng; Zhang, Yue-Ping; Lu, Jing; Xue, Ping; Wang, Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1857
• a: 6.8109 ± 0.0007 Å
• b: 12.0469 ± 0.0013 Å
• c: 9.9191 ± 0.0011 Å
• α: 90°
• β: 102.333 ± 0.001°
• γ: 90°
• Cell volume: 795.08 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes