Information card for entry 4320512

Structure parameters

• Common name: (Cl4-cat)2Mo2Fe6S8(PnBu3)6
• Formula: C86 H166 Cl12 Fe6 Mo2 O4 P6 S8
• Calculated formula: C86 H166 Cl12 Fe6 Mo2 O4 P6 S8
• SMILES: c12c(c(c(c(c1O[Mo]13456(O2)([P](CCCC)(CCCC)CCCC)[S]2[Fe]7895([P](CCCC)(CCCC)CCCC)[S]1[Fe]15%10%1148[S]3[Fe]6295([P](CCCC)(CCCC)CCCC)S71[Fe]12345%11[S]6[Fe]7893([P](CCCC)(CCCC)CCCC)[S]3[Fe]%1148([P](CCCC)(CCCC)CCCC)([S]1[Mo]15693%11(Oc3c(c(c(c(c3O1)Cl)Cl)Cl)Cl)[P](CCCC)(CCCC)CCCC)S%1027)Cl)Cl)Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 16.7748 ± 0.0017 Å
• b: 24.543 ± 0.003 Å
• c: 29.36 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12088 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No