Information card for entry 2104972

Structure parameters

• Formula: Ca H1.25 O4.625 Se
• Calculated formula: Ca H1.25 O4.625 Se
• Title of publication: CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure
• Authors of publication: Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: 293 - 301
• a: 14.1681 ± 0.0002 Å
• b: 14.1681 ± 0.0002 Å
• c: 13.4241 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2333.67 ± 0.06 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: 0.0514
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes