Information card for entry 7034147

Structure parameters

• Formula: C26 H19 Cl2 Fe2 N Ni O6 S4
• Calculated formula: C26 H19 Cl2 Fe2 N Ni O6 S4
• SMILES: [Fe]1234([Fe]5([Ni]6781[S]2c1ccccc1[S]3Cc1[n]8c(cc(OC)c1)C[S]6c1ccccc1[S]57)(C4=O)(C#[O])C#[O])(C#[O])C#[O].ClCCl
• 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: 10.806 ± 0.004 Å
• b: 9.836 ± 0.004 Å
• c: 14.282 ± 0.005 Å
• α: 90°
• β: 99.674 ± 0.006°
• γ: 90°
• Cell volume: 1496.4 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No