Information card for entry 2216218

Structure parameters

• Chemical name: <i>catena</i>-Poly[pentaaqua(μ~3~-5-carboxylato-2-oxidopyridinium-1-\ acetato)barium(II)]
• Formula: C8 H15 Ba N O10
• Calculated formula: C8 H15 Ba N O10
• SMILES: [Ba]12([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C(c3ccc(=O)n(CC(=O)[O-])c3)[O]1[Ba]1([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C(c3ccc(=O)n(CC(=O)[O-])c3)[O]12
• Title of publication: <i>catena</i>-Poly[pentaaqua(μ~3~-5-carboxylato-2-oxidopyridinium-1-acetato)barium(II)]
• Authors of publication: Hong Lin; Yin-Hua He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3204 - m3205
• a: 7.0051 ± 0.0014 Å
• b: 9.7371 ± 0.0019 Å
• c: 11.201 ± 0.002 Å
• α: 112.88 ± 0.03°
• β: 95.63 ± 0.03°
• γ: 100.18 ± 0.03°
• Cell volume: 681 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes