Information card for entry 4307307

Structure parameters

• Formula: C19.5 H49 Cl7 Mo3 Ni P6 S4
• Calculated formula: C19.5 H48 Cl7 Mo3 Ni P6 S4
• Title of publication: Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4 and Mo3CuS4 Core Clusters
• Authors of publication: Juan Andrés; Marta Feliz; Jordi Fraxedas; Victor Hernández; Juan T. López-Navarrete; Rosa Llusar; Guillaume Sauthier; Fabricio R. Sensato; Bernard Silvi; Carles Bo; Josep M. Campanera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2159 - 2166
• a: 16.451 ± 0.003 Å
• b: 16.451 ± 0.003 Å
• c: 16.451 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4452.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No