Information card for entry 4121381

Structure parameters

• Formula: C79.87 H82.97 Cl0.76 F9 Fe3 La N6 O22.62 S3
• Calculated formula: C78.824 H82.864 Cl0.784 F9 Fe3 La N6 O23.608 S3
• Title of publication: Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals
• Authors of publication: David E. Herbert; Davide Lionetti; Jonathan Rittle; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19075 - 19078
• a: 14.949 ± 0.005 Å
• b: 25.335 ± 0.008 Å
• c: 23.827 ± 0.008 Å
• α: 90°
• β: 102.574 ± 0.008°
• γ: 90°
• Cell volume: 8808 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes