Information card for entry 7224915

Structure parameters

• Formula: C27.5 H22 Cl Fe N O2 S4
• Calculated formula: C27.5 H21.5 Cl Fe N O2 S4
• Title of publication: Reactions of dinuclear Ni2 complexes [Ni(RNPyS4)]2 (RNPyS4 = 2,6-bis(2-mercaptophenylthiomethyl-4-R-pyridine) with Fe(CO)3(BDA) (BDA = benzylidene acetone) leading to heterodinuclear NiFe and mononuclear Fe complexes related to the active sites of [NiFe]- and [Fe]-hydrogenases
• Authors of publication: Song, Li-Cheng; Lu, Yu; Meng, Cao; Yang, Xi-Yue
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.4113 ± 0.001 Å
• b: 14.1978 ± 0.001 Å
• c: 28.753 ± 0.002 Å
• α: 90.107 ± 0.002°
• β: 93.721 ± 0.002°
• γ: 100.053 ± 0.002°
• Cell volume: 5379 ± 0.7 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No