Information card for entry 7224913

Structure parameters

• Formula: C54 H46 Cl4 N2 Ni2 O2 S8
• Calculated formula: C54 H46 Cl4 N2 Ni2 O2 S8
• 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: 14.2635 ± 0.0017 Å
• b: 14.4664 ± 0.0016 Å
• c: 15.3841 ± 0.0018 Å
• α: 103.3 ± 0.001°
• β: 113.87 ± 0.001°
• γ: 97.769 ± 0.002°
• Cell volume: 2730.5 ± 0.5 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: 0.0257
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No