Information card for entry 7034145

Structure parameters

• Formula: C46 H46 Cl4 N2 Ni2 S8
• Calculated formula: C46 H46 Cl4 N2 Ni2 S8
• Title of publication: Novel reactions of homodinuclear Ni2 complexes [Ni(RNPyS4)]2 with Fe3(CO)12 to give heterotrinuclear NiFe2 and mononuclear Fe complexes relevant to [NiFe]- and [Fe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Cao, Meng; Wang, Yong-Xiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6797 - 6808
• a: 20.917 ± 0.003 Å
• b: 20.917 ± 0.003 Å
• c: 11.136 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4872.2 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No