Information card for entry 7020444

Structure parameters

• Formula: C92.5 H94 Br2.6 Cl0.4 Mo3 O P6 S4
• Calculated formula: C92.5 H93.5 Br2.596 Cl0.404 Mo3 O P6 S4
• Title of publication: Synthesis and structure of a paramagnetic Mo(3)S(4) incomplete cuboidal cluster with seven cluster skeletal electrons.
• Authors of publication: Petrov, Pavel A.; Naumov, Dmitry Yu; Llusar, Rosa; Gómez-García, Carlos J; Polo, Víctor; Konchenko, Sergey N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14031 - 14034
• a: 15.8775 ± 0.0006 Å
• b: 22.7907 ± 0.0008 Å
• c: 25.1597 ± 0.0008 Å
• α: 90°
• β: 99.58 ± 0.001°
• γ: 90°
• Cell volume: 8977.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No