Information card for entry 4333093

Structure parameters

• Formula: C66.3 H69.2 N1.9 Ni O0.9 P3 S3 Se0.1 Si3
• Calculated formula: C66.3 H69.2 N1.9 Ni O0.9 P3 S3 Se0.1 Si3
• Title of publication: Mononuclear Ni(III) Complexes [NiIII(L)(P(C6H3-3-SiMe3-2-S)3)]0/1-(L = Thiolate, Selenolate, CH2CN, Cl, PPh3): Relevance to the Nickel Site of [NiFe] Hydrogenases
• Authors of publication: Lee, Chien-Ming; Chuang, Ya-Lan; Chiang, Chao-Yi; Lee, Gene-Hsiang; Liaw, Wen-Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10895 - 10904
• a: 15.0029 ± 0.0002 Å
• b: 15.3075 ± 0.0002 Å
• c: 15.3873 ± 0.0002 Å
• α: 84.2364 ± 0.0008°
• β: 65.8794 ± 0.0007°
• γ: 82.5269 ± 0.0008°
• Cell volume: 3193.49 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No