Information card for entry 4331179

Structure parameters

• Common name: (Et4N)2[Fe4(mu3-NtBu)(mu3-S)3Cl4].(CH3CN)
• Chemical name: (Et4N)2[Fe4(mu3-NtBu)(mu3-S)3Cl4].(CH3CN)
• Formula: C22 H52 Cl4 Fe4 N4 S3
• Calculated formula: C22 H52 Cl4 Fe4 N4 S3
• Title of publication: Iron-Amide-Sulfide and Iron-Imide-Sulfide Clusters: Heteroligated Core Environments Relevant to the Nitrogenase FeMo Cofactor
• Authors of publication: Xu-Dong Chen; Wei Zhang; Jeremiah S. Duncan; Sonny C. Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12891 - 12904
• a: 26.4805 ± 0.0011 Å
• b: 10.7835 ± 0.0004 Å
• c: 12.7847 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No