Information card for entry 4300165

Structure parameters

• Common name: [(Cl4cat)MoFe3S4(PBut3)3(CH3CN)].3CH2Cl2
• Formula: C47 H90 Cl10 Fe3 Mo N O2 P3 S4
• Calculated formula: C47 H90 Cl10 Fe3 Mo N O2 P3 S4
• SMILES: [Mo]123456([Fe]789%10([Fe]%11%121([Fe]27([S]3%11)([S]48)([S]%10%12)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([S]59)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([N]#CC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O6.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Reduced Mono-, Di-, and Tetracubane-Type Clusters Containing the [MoFe3S4]2+ Core Stabilized by Tertiary Phosphine Ligation
• Authors of publication: Frank Osterloh; Brent M. Segal; Catalina Achim; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 980 - 989
• a: 13.545 ± 0.003 Å
• b: 22.339 ± 0.005 Å
• c: 23.07 ± 0.005 Å
• α: 90°
• β: 106.45 ± 0.03°
• γ: 90°
• Cell volume: 6695 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No