Information card for entry 4086413

Structure parameters

• Formula: C40 H47 F6 Fe Ni P3 S3
• Calculated formula: C40 H47 F6 Fe Ni P3 S3
• Title of publication: Thiolate-Bridged Nickel‒Iron and Nickel‒Ruthenium Complexes Relevant to the CO-Inhibited State of [NiFe]-Hydrogenase
• Authors of publication: Sun, Puhua; Yang, Dawei; Li, Ying; Zhang, Yahui; Su, Linan; Wang, Baomin; Qu, Jingping
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 751
• a: 19.497 ± 0.0015 Å
• b: 13.3056 ± 0.0011 Å
• c: 35.574 ± 0.003 Å
• α: 90°
• β: 102.873 ± 0.001°
• γ: 90°
• Cell volume: 8996.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No