Information card for entry 2018920

Structure parameters

• Chemical name: Diiron(III) trisulfate‒sulfuric acid‒water (1/1/28)
• Formula: Fe H29 O22 S2
• Calculated formula: Fe H29 O22 S2
• SMILES: [Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[OH2][H][OH2].O.O.O.O.O.O
• Title of publication: Fe~2~(SO~4~)~3~·H~2~SO~4~·28H~2~O, a low-temperature water-rich iron(III) sulfate
• Authors of publication: Schmidt, Horst; Hennings, Erik; Zürner, Philipp; Voigt, Wolfgang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 330 - 333
• a: 12.0802 ± 0.0019 Å
• b: 12.763 ± 0.0019 Å
• c: 12.832 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1978.4 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes