Information card for entry 4337898

Structure parameters

• Formula: C71 H56 B F24 Ni P2 Ru S2
• Calculated formula: C71 H56 B F24 Ni P2 Ru S2
• Title of publication: Ni(I)/Ru(II) Model for the Ni-L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity.
• Authors of publication: Chambers, Geoffrey M.; Mitra, Joyee; Rauchfuss, Thomas B.; Stein, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4243 - 4249
• a: 12.7518 ± 0.0012 Å
• b: 16.2382 ± 0.0015 Å
• c: 18.3196 ± 0.0017 Å
• α: 101.158 ± 0.001°
• β: 104.882 ± 0.001°
• γ: 93.238 ± 0.001°
• Cell volume: 3574.2 ± 0.6 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No