Information card for entry 7025063

Structure parameters

• Formula: C19 H50 Cl6 Fe Mo3 P6 S4
• Calculated formula: C18.99 H49.98 Cl5.98 Fe Mo3 P6 S4
• Title of publication: Site specific ligand substitution in cubane-type Mo3FeS(4)(4+) clusters: kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes.
• Authors of publication: Algarra, Andrés G; Basallote, Manuel G.; Fernandez-Trujillo, M J; Llusar, Rosa; Pino-Chamorro, Jose A; Sorribes, Ivan; Vicent, Cristian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 15
• Pages of publication: 3725 - 3735
• a: 15.7226 ± 0.0015 Å
• b: 15.7226 ± 0.0015 Å
• c: 29.224 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6256.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No