Information card for entry 4002136

Structure parameters

• Formula: C16 H18 Co4.2 Fe0.8 O18
• Calculated formula: C16 H16 Co4.19 Fe0.81 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: 9.4194 ± 0.0009 Å
• b: 9.3271 ± 0.0008 Å
• c: 12.3699 ± 0.0011 Å
• α: 90°
• β: 96.78 ± 0.002°
• γ: 90°
• Cell volume: 1079.17 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No