Information card for entry 7034146

Structure parameters

• Formula: C24 H15 Fe2 N Ni O5 S4
• Calculated formula: C24 H15 Fe2 N Ni O5 S4
• SMILES: [Ni]12345[Fe]67([Fe]1([S]4c1c([S]3Cc3[n]5c(C[S]6c4ccccc4[S]27)ccc3)cccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• 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: 14.66 ± 0.003 Å
• b: 14.108 ± 0.003 Å
• c: 14.217 ± 0.003 Å
• α: 90°
• β: 90.75 ± 0.03°
• γ: 90°
• Cell volume: 2940.2 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No