Information card for entry 2217664

Structure parameters

• Chemical name: Poly[triaqua-μ~4~-pyridine-3,5-dicarboxylato-barium(II)]
• Formula: C7 H9 Ba N O7
• Calculated formula: C7 H9 Ba N O7
• SMILES: [Ba]([OH2])([OH2])[OH2].O=C([O-])c1cncc(c1)C(=O)[O-]
• Title of publication: Poly[triaqua-μ~4~-pyridine-3,5-dicarboxylato-barium(II)]
• Authors of publication: Aghabozorg, Hossein; Nemati, Andya; Derikvand, Zohreh; Ghadermazi, Mohammad; Daneshvar, Shirin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m375 - m375
• a: 7.5922 ± 0.0004 Å
• b: 18.5576 ± 0.001 Å
• c: 7.1832 ± 0.0004 Å
• α: 90°
• β: 90.499 ± 0.005°
• γ: 90°
• Cell volume: 1012.02 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes