Information card for entry 2230704

Structure parameters

• Chemical name: Poly[tri-μ~2~-aqua-(μ~3~-pyridine-2,4-dicarboxylato- κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium]
• Formula: C7 H9 Ba N O7
• Calculated formula: C7 H9 Ba N O7
• SMILES: O.O.O.[Ba+2].n1c(cc(C(=O)[O-])cc1)C(=O)[O-]
• Title of publication: Poly[tri-μ~2~-aqua-(μ~3~-pyridine-2,4-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium]
• Authors of publication: Pasdar, Hoda; Siabi, Shadi; Notash, Behrouz; Aghabozorg, Hossein; Foroughifar, Naser
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m848
• a: 11.079 ± 0.002 Å
• b: 13.714 ± 0.003 Å
• c: 6.5961 ± 0.0013 Å
• α: 90°
• β: 94.13 ± 0.03°
• γ: 90°
• Cell volume: 999.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes