Information card for entry 4134636

Structure parameters

• Formula: C176 H196 Fe6 N12 Na12 O26
• Calculated formula: C176 H196 Fe6 N12 Na12 O26
• Title of publication: Assembly of High-Spin [Fe₃] Clusters by Ligand-Based Multielectron Reduction.
• Authors of publication: Toniolo, Davide; Scopelliti, Rosario; Zivkovic, Ivica; Mazzanti, Marinella
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7301 - 7305
• a: 13.4845 ± 0.0003 Å
• b: 33.0195 ± 0.0012 Å
• c: 22.9829 ± 0.0007 Å
• α: 90°
• β: 105.404 ± 0.003°
• γ: 90°
• Cell volume: 9865.6 ± 0.5 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1049
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.257
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No