Information card for entry 4320553

Structure parameters

• Formula: C18 H48 Cl4 Cu F6 Mo3 P7 S4
• Calculated formula: C18 H48 Cl4 Cu F6 Mo3 P7 S4
• SMILES: [Mo]123([S]4[Mo]567([P](C)(C)CC[P](C)(C)[Mo]8([S]6[Cu]4([S]15)([S]28)Cl)Cl)(Cl)[P](C)(C)CC[P]7(C)C)(Cl)[P](C)(C)CC[P]3(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Structure, and Optical-Limiting Properties of Heterobimetallic [M3CuS4] Cuboidal Clusters (M = Mo or W) with Terminal Phosphine Ligands
• Authors of publication: Marta Feliz; Juan M. Garriga; Rosa Llusar; Santiago Uriel; Mark G. Humphrey; Nigel T. Lucas; Marek Samoc; Barry Luther-Davies
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6132 - 6138
• a: 12.5998 ± 0.0005 Å
• b: 15.7947 ± 0.0006 Å
• c: 21.3968 ± 0.0009 Å
• α: 90°
• β: 90.036 ± 0.001°
• γ: 90°
• Cell volume: 4258.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No