Information card for entry 4002141

Structure parameters

• Formula: C16 H17 Fe5 O18
• Calculated formula: C16 H16 Fe5 O18
• Title of publication: Site-Dependent Substitutions in Mixed-Metal Metal‒Organic Frameworks: A Case Study and Guidelines for Analogous Systems
• Authors of publication: Sibille, Romain; Mazet, Thomas; Malaman, Bernard; Wang, Qirong; Didelot, Emilie; François, Michel
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 133
• a: 9.5048 ± 0.001 Å
• b: 9.4721 ± 0.001 Å
• c: 12.4969 ± 0.0013 Å
• α: 90°
• β: 96.884 ± 0.002°
• γ: 90°
• Cell volume: 1117 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No