Information card for entry 2238507

Structure parameters

• Chemical name: Poly[di-μ-aqua-diaquabis(μ~7~-oxalato-κ^9^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^:<i>O</i>^2'^,<i>O</i>^1'^:<i>O</i>^1'^)calciumdicaesium]
• Formula: C4 H8 Ca Cs2 O12
• Calculated formula: C4 H8 Ca Cs2 O12
• SMILES: [Ca]12(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)([OH2])[OH2].[Cs+].[Cs+].O.O
• Title of publication: Poly[di-μ-aqua-diaquabis(μ~7~-oxalato-κ^9^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^:<i>O</i>^2'^,<i>O</i>^1'^:<i>O</i>^1'^)calciumdicaesium]
• Authors of publication: Kherfi, Hamza; Hamadène, Malika; Guehria-Laïdoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: m493 - m494
• a: 16.8808 ± 0.0004 Å
• b: 7.3212 ± 0.0002 Å
• c: 13.5268 ± 0.0003 Å
• α: 90°
• β: 128.364 ± 0.001°
• γ: 90°
• Cell volume: 1310.79 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes