Information card for entry 7044305

Structure parameters

• Formula: C83 H100 F12 Ni2 P4 Ru2 S4 Se4
• Calculated formula: C83 H100 F12 Ni2 P4 Ru2 S4 Se4
• Title of publication: Nickel-Ruthenium-Based Complexes as Biomimetic Models of [NiFe] and [NiFeSe] Hydrogenases for Dihydrogen Evolution
• Authors of publication: Gezer, Gamze; Verbeek, Sjoerd; Siegler, Maxime A.; Bouwman, Elisabeth
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.4311 ± 0.0002 Å
• b: 13.7933 ± 0.0003 Å
• c: 17.0273 ± 0.0003 Å
• α: 71.685 ± 0.002°
• β: 86.5782 ± 0.0017°
• γ: 69.258 ± 0.002°
• Cell volume: 2171.35 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No