Information card for entry 4320511

Structure parameters

• Common name: (Cl4-cat)2Mo2Fe3S5(PEt3)5
• Formula: C46 H85 Cl8 Fe3 Mo2 O5 P5 S5
• Calculated formula: C46 H85 Cl8 Fe3 Mo2 O5 P5 S5
• SMILES: [Mo]123456([Fe]789%10([Mo]%11%12%13%14%15([Fe]%16%1717([Fe]2%11([S]3%16)([S]%12%17)([S]5%10%14)[P](CC)(CC)CC)([S]48)([S]9%13)[P](CC)(CC)CC)([P](CC)(CC)CC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O%15)[P](CC)(CC)CC)([P](CC)(CC)CC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O6.O(CC)CC
• Title of publication: Rational Synthesis of High Nuclearity Mo/Fe/S Clusters: The Reductive Coupling Approach in the Convenient Synthesis of (Cl4-cat)2Mo2Fe6S8(PR3)6 [R = Et, nPr, nBu] and the New [(Cl4-cat)2Mo2Fe2S3O(PEt3)3Cl].1/2(Fe(PEt3)2(MeCN)4) and (Cl4-cat)2Mo2Fe3S5(PEt3)5 Clusters
• Authors of publication: Jaehong Han; Markos Koutmos; Saleem Al Ahmad; Dimitri Coucouvanis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5985 - 5999
• a: 14.811 ± 0.003 Å
• b: 22.188 ± 0.004 Å
• c: 21.864 ± 0.004 Å
• α: 90°
• β: 100.124 ± 0.003°
• γ: 90°
• Cell volume: 7073 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No