Information card for entry 4331949

Structure parameters

• Formula: C41.8 H40.2 Ni O1.5 P2 S3
• Calculated formula: C41.8 H40.2 Ni O1.5 P2 S3
• Title of publication: Mononuclear [NiII(L)(P-(o-C6H4S)2(o-C6H4SH))]0/1-(L = Thiolate, Selenolate, PPh3, and Cl) Complexes with Intramolecular [Ni···S···H···S]/[Ni···H···S] Interactions Modulated by the Coordinated Ligand L: Relevance to the [NiFe] Hydrogenases
• Authors of publication: Chen, Chien-Hong; Lee, Gene-Hsiang; Liaw, Wen-Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2307 - 2316
• a: 9.4068 ± 0.0001 Å
• b: 14.9187 ± 0.0002 Å
• c: 15.5337 ± 0.0002 Å
• α: 62.6687 ± 0.0008°
• β: 84.1265 ± 0.001°
• γ: 81.7107 ± 0.0009°
• Cell volume: 1914.75 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No