Information card for entry 1566366

Structure parameters

• Formula: C62 H87.79 Cl4 Fe2 N12 O24.9
• Calculated formula: C62 H87.792 Cl4 Fe2 N12 O24.896
• Title of publication: Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)₂] diamond core relevant to the chemistry of sMMOH.
• Authors of publication: Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence
• Journal of publication: Faraday discussions
• Year of publication: 2022
• Journal volume: 234
• Journal issue: 0
• Pages of publication: 109 - 128
• a: 11.684 ± 0.0013 Å
• b: 13.345 ± 0.0015 Å
• c: 25.013 ± 0.003 Å
• α: 75.152 ± 0.001°
• β: 84.913 ± 0.001°
• γ: 87.753 ± 0.001°
• Cell volume: 3754.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No