Information card for entry 4320513

Structure parameters

• Common name: (PF6)[Fe6S8(PnPr3)6]
• Formula: C54 H126 F6 Fe6 P7 S8
• Calculated formula: C54 H126 F5.99 Fe6 P7 S8
• 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: 14.1878 ± 0.0014 Å
• b: 14.1878 ± 0.0014 Å
• c: 66.895 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11661 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No