Information card for entry 4331944

Structure parameters

• Formula: C36.5 H28 Cl Ni P2 S3
• Calculated formula: C36.5 H28 Cl Ni 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: 22.5507 ± 0.0003 Å
• b: 9.6175 ± 0.0002 Å
• c: 30.1274 ± 0.0004 Å
• α: 90°
• β: 91.0193 ± 0.0008°
• γ: 90°
• Cell volume: 6533.04 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No