Information card for entry 4112745

Structure parameters

• Formula: C58 H46 N Ni P3 S5
• Calculated formula: C58 H46 N Ni P3 S5
• Title of publication: Mononuclear Nickel(III) and Nickel(II) Thiolate Complexes with Intramolecular S-H Proton Interacting with Both Sulfur and Nickel: Relevance to the [NiFe]/[NiFeSe] Hydrogenases
• Authors of publication: Chien-Ming Lee; Chien-Hong Chen; Shyue-Chu Ke; Gene-Hsiang Lee; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8406 - 8412
• a: 10.6126 ± 0.0001 Å
• b: 15.4981 ± 0.0001 Å
• c: 17.0564 ± 0.0001 Å
• α: 88.5126 ± 0.0003°
• β: 72.4657 ± 0.0003°
• γ: 75.9386 ± 0.0003°
• Cell volume: 2591.47 ± 0.03 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: 0.0843
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No