Information card for entry 7240176

Structure parameters

• Formula: C4.5 H9.5 Fe N0.75 O6.25
• Calculated formula: C4.5 H9.5001 Fe N0.75 O6.25005
• Title of publication: Static disorder in a perovskite mixed-valence metal‒organic framework
• Authors of publication: Collings, Ines; Saines, Paul James; Mikolasek, Mirko; Boffa Ballaran, Tiziana; Hanfland, Michael
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.04747 ± 0.00016 Å
• b: 12.04747 ± 0.00016 Å
• c: 12.04747 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1748.59 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 204
• Hermann-Mauguin space group symbol: I m -3
• Hall space group symbol: -I 2 2 3
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No