Information card for entry 7224914

Structure parameters

• Formula: C22 H14 Cl Fe N Ni O3 S4
• Calculated formula: C22 H14 Cl Fe N Ni O3 S4
• SMILES: [Ni]12345[Fe]6([S](Cc7[n]4c(C[S]2c2c(S1)cccc2)cc(Cl)c7)c1ccccc1[S]36)(C#[O])(C#[O])C5=O
• 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: 13.086 ± 0.003 Å
• b: 13.33 ± 0.003 Å
• c: 13.731 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2395.2 ± 0.9 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No