Information card for entry 2017206

Structure parameters

• Chemical name: Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato- κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1''^:<i>O</i>^4^)bis(μ~3~-4- carboxybenzenesulfonato- κ^2^<i>O</i>^1^:<i>O</i>^1'^)calcium(II)dipotassium(I)]
• Formula: C28 H32 Ca K2 O26 S4
• Calculated formula: C28 H32 Ca K2 O26 S4
• SMILES: [K+].[Ca](OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)([OH2])[OH2].O.[K+].O.O.O
• Title of publication: Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato)bis(μ~3~-4-carboxybenzenesulfonato)calcium(II)dipotassium(I)]
• Authors of publication: Prochniak, G.; Videnova-Adrabinska, V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m287 - m290
• a: 8.1321 ± 0.0002 Å
• b: 10.025 ± 0.0002 Å
• c: 12.6802 ± 0.0003 Å
• α: 98.474 ± 0.002°
• β: 97.472 ± 0.002°
• γ: 105.491 ± 0.002°
• Cell volume: 969.63 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes