Information card for entry 2228945

Structure parameters

• Chemical name: Poly[[hepta-μ~2~-aqua-bis(μ~2~-pyrazine-2-carboxylato)dibarium] bis(pyrazine-2-carboxylate)]
• Formula: C10 H13 Ba N4 O7.5
• Calculated formula: C10 H13 Ba N4 O7.5
• SMILES: [Ba+2].[O-]C(=O)c1nccnc1.n1c(C(=O)[O-])cncc1.O.O.O.O
• Title of publication: Poly[[hepta-μ~2~-aqua-bis(μ~2~-pyrazine-2-carboxylato)dibarium] bis(pyrazine-2-carboxylate)]
• Authors of publication: Shuai, Qi; Ding, Ke-Lian; Hu, Fan; Yu, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m283 - m284
• a: 7.5652 ± 0.001 Å
• b: 29.263 ± 0.003 Å
• c: 7.6067 ± 0.001 Å
• α: 90°
• β: 118.741 ± 0.002°
• γ: 90°
• Cell volume: 1476.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes