Information card for entry 7005644

Structure parameters

• Formula: C8 K2 Mo12 O56 S12
• Calculated formula: C8.04 K2 Mo12 O56 S12
• Title of publication: Host-guest adaptability within oxothiomolybdenum wheels: structures, studies in solution and DFT calculations.
• Authors of publication: Lemonnier, Jean-François; Floquet, Sébastien; Kachmar, Ali; Rohmer, Marie-Madeleine; Bénard, Marc; Marrot, Jerôme; Terazzi, Emmanuel; Piguet, Claude; Cadot, Emmanuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 3043 - 3054
• a: 18.4395 ± 0.0004 Å
• b: 18.4395 ± 0.0004 Å
• c: 11.543 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3924.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No