Information card for entry 4328378

Structure parameters

• Formula: C61 H62 B2 Cl8 F8 Fe Ni O2 P4 S2
• Calculated formula: C57 H54 B2 F8 Fe Ni O2 P4 S2
• Title of publication: Mixed-Valence Nickel-Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
• Authors of publication: David Schilter; Mark J. Nilges; Mrinmoy Chakrabarti; Paul A. Lindahl; Thomas B. Rauchfuss; Matthias Stein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2338 - 2348
• a: 13.4045 ± 0.0003 Å
• b: 14.1949 ± 0.0004 Å
• c: 21.2882 ± 0.0005 Å
• α: 78.985 ± 0.001°
• β: 75.072 ± 0.001°
• γ: 64.26 ± 0.001°
• Cell volume: 3510.93 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No