Information card for entry 7035335

Structure parameters

• Chemical name: (Bu4N)[Mo3S7Br4(dmbpy).Br]
• Formula: C29.67 H49.17 Br5 Cl0.93 Mo3 N3 S7
• Calculated formula: C29.6667 H49.1667 Br5 Cl0.933333 Mo3 N3 S7
• Title of publication: Synthesis and optical power limiting properties of heteroleptic Mo3S7 clusters.
• Authors of publication: Recatalá, David; Llusar, Rosa; Barlow, Adam; Wang, Genmiao; Samoc, Marek; Humphrey, Mark G.; Guschin, Artem L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13163 - 13172
• a: 19.3605 ± 0.0003 Å
• b: 25.9644 ± 0.0004 Å
• c: 34.76 ± 0.0005 Å
• α: 71.8853 ± 0.0015°
• β: 76.3237 ± 0.0014°
• γ: 70.0386 ± 0.0015°
• Cell volume: 15442.6 ± 0.4 ų
• Cell temperature: 199.95 ± 0.1 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No