Information card for entry 4320515

Structure parameters

• Common name: Mo2Fe2OS3 cubane
• Formula: C44 H72 Cl9 Fe2.5 Mo2 N4 O5 P4 S3
• Calculated formula: C43.5 H44 Cl9 Fe2.5 Mo2 N4 O5 P4 S3
• 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: 11.098 ± 0.003 Å
• b: 22.827 ± 0.006 Å
• c: 25.855 ± 0.006 Å
• α: 90°
• β: 91.68 ± 0.004°
• γ: 90°
• Cell volume: 6547 ± 3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 9
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.097
• 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