Information card for entry 4506271

Structure parameters

• Formula: C8 H6 Ca O5
• Calculated formula: C8 H6 Ca O5
• Title of publication: A Series of Ca(II) or Ba(II) Inorganic‒Organic Hybrid Frameworks Based on Aromatic Polycarboxylate Ligands with the Inorganic M‒O‒M (M = Ca, Ba) Connectivity from 1D to 3D
• Authors of publication: Zhang, Xin; Huang, Yuan-Yuan; Zhang, Ming-Jian; Zhang, Jian; Yao, Yuan-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3231
• a: 11.2023 ± 0.0007 Å
• b: 6.6774 ± 0.0004 Å
• c: 11.984 ± 0.0008 Å
• α: 90°
• β: 98.91 ± 0.007°
• γ: 90°
• Cell volume: 885.61 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No