Information card for entry 4129764

Structure parameters

• Formula: C50 H78 Fe2 N2 O12
• Calculated formula: C49.9968 H77.9928 Fe2 N1.9998 O12
• Title of publication: Electronic Conductivity, Ferrimagnetic Ordering, and Reductive Insertion Mediated by Organic Mixed-Valence in a Ferric Semiquinoid Metal-Organic Framework.
• Authors of publication: Darago, Lucy E.; Aubrey, Michael L.; Yu, Chung Jui; Gonzalez, Miguel I.; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15703 - 15711
• a: 22.1401 ± 0.0005 Å
• b: 22.1401 ± 0.0005 Å
• c: 22.1401 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10852.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No