Information card for entry 2105041

Structure parameters

• Formula: Ca H1.25 O4.625 S
• Calculated formula: Ca H1.25 O4.625 S
• SMILES: [Ca+2].S(=O)(=O)([O-])[O-].O
• Title of publication: Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O
• Authors of publication: Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 467 - 475
• a: 13.869 ± 0.0004 Å
• b: 13.869 ± 0.0004 Å
• c: 12.7189 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2118.7 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No