Information card for entry 4330049

Structure parameters

• Formula: C51 H67 B Cl4 F4 Fe Ni O2 P3 S2
• Calculated formula: C49 H63 B1.01 F4.04 Fe Ni O2 P3 S2
• Title of publication: Connecting [NiFe]- and [FeFe]-Hydrogenases: Mixed-Valence Nickel-Iron Dithiolates with Rotated Structures
• Authors of publication: David Schilter; Thomas B. Rauchfuss; Matthias Stein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8931 - 8941
• a: 20.7681 ± 0.0008 Å
• b: 20.7681 ± 0.0008 Å
• c: 27.296 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10195.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 10
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No