Information card for entry 2015849

Structure parameters

• Chemical name: catena-Poly[aquabarium(II)]-μ-aqua-bis(μ-2-carboxybiphenyl-2- carboxylato)barium(II)]
• Formula: C28 H22 Ba O10
• Calculated formula: C28 H22 Ba O10
• SMILES: [Ba]12([OH2])([OH2]3)([O]=C(O)c4ccccc4c4ccccc4C(=O)[O]14)[O]=C(O)c1c(cccc1)c1c(cccc1)C(=O)[O]2[Ba]3412([OH2])([OH2])([O]=C(O)c3ccccc3c3ccccc3C(=O)O1)[O]=C(O)c1c(cccc1)c1c(cccc1)C(=O)O2
• Title of publication: <i>catena</i>-Poly[[aquabarium(II)]-μ-aqua-bis(μ-2'-carboxybiphenyl-2-carboxylato)]
• Authors of publication: Djehni Samia; Balegroune, Fadila; Guehria-Laidoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m91 - m93
• a: 16.418 ± 0.005 Å
• b: 7.171 ± 0.004 Å
• c: 22.428 ± 0.005 Å
• α: 90°
• β: 102.543 ± 0.005°
• γ: 90°
• Cell volume: 2577.5 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes