Information card for entry 4331950

Structure parameters

• Formula: C61 H50 N Ni P3 S4
• Calculated formula: C61 H50 N Ni P3 S4
• SMILES: [Ni]12(Sc3c([P]2(c2ccccc2S1)c1ccccc1SC)cccc3)Sc1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.5886 ± 0.0006 Å
• b: 15.64 ± 0.0009 Å
• c: 17.3377 ± 0.0009 Å
• α: 88.472 ± 0.001°
• β: 72.762 ± 0.001°
• γ: 73.307 ± 0.001°
• Cell volume: 2621.3 ± 0.3 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: 0.0659
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No