Information card for entry 7035336

Structure parameters

• Chemical name: (Bu4N)[Mo3S7Br4(bpy).Br]
• Formula: C30 H30.5 Br5 Cl Mo3 N3 S7
• Calculated formula: C30 H30.5 Br5 Cl 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: 11.19024 ± 0.00019 Å
• b: 32.5907 ± 0.0006 Å
• c: 14.5892 ± 0.0003 Å
• α: 90°
• β: 108.499 ± 0.002°
• γ: 90°
• Cell volume: 5045.73 ± 0.17 ų
• Cell temperature: 199.95 ± 0.1 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No