Information card for entry 2214229

Structure parameters

• Chemical name: catena-Poly[[aqua(pyrazine-2-carboxylato)copper(II)]-μ-pyrazine-2-carboxylato]
• Formula: C10 H8 Cu N4 O5
• Calculated formula: C10 H8 Cu N4 O5
• SMILES: [Cu]12([n]3c(C(=O)O1)cncc3)([n]1c(C(=O)O2)cncc1)([OH2])[n]1cc2C(=O)O[Cu]3([n]2cc1)([n]1c(C(=O)O3)cncc1)[OH2]
• Title of publication: <i>catena</i>-Poly[[aqua(pyrazine-2-carboxylato)copper(II)]-μ-pyrazine-2-carboxylato]
• Authors of publication: Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling; Hao, Lu-Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m2006 - m2006
• a: 7.7379 ± 0.0005 Å
• b: 9.9021 ± 0.0005 Å
• c: 15.002 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.48 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No