Information card for entry 2212963

Structure parameters

• Chemical name: catena-poly[[tri-μ-aqua-triaquabarium(II)] bis(6-methylpyridin-2-olate)]
• Formula: C12 H24 Ba N2 O8
• Calculated formula: C12 H24 Ba N2 O8
• SMILES: [Ba+2].c1([O-])cccc(n1)C.O.O.O.O.c1([O-])cccc(n1)C.O.O
• Title of publication: A synchrotron study of <i>catena</i>-poly[[tri-μ-aqua-triaquabarium(II)] bis(6-methylpyridin-2-olate)]
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m1135 - m1137
• a: 7.608 ± 0.0009 Å
• b: 30.353 ± 0.003 Å
• c: 7.828 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1807.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes