Information card for entry 2311738

Structure parameters

• Formula: Fe H5 O7 S
• Calculated formula: Fe H5 O7 S
• Title of publication: A commensurately modulated structure of parabutlerite, Fe^IIISO₄(OH)·2H₂O.
• Authors of publication: Plášil, Jakub; Petříček, Václav; Majzlan, Juraj
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 856 - 862
• a: 20.0789 ± 0.0008 Å
• b: 7.4024 ± 0.0007 Å
• c: 7.2294 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1074.5 ± 0.2 ų
• Cell temperature: 283 K
• Ambient diffraction temperature: 283 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for significantly intense reflections: 2.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.75
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No