Information card for entry 2018213

Structure parameters

• Chemical name: tetraethylammonium bromidodi-μ~2~-sulfido-sulfido[tris(3,5- dimethylpyrazol-1-yl)borato]copper(I)tungsten(VI)
• Formula: C23 H42 B Br Cu N7 S3 W
• Calculated formula: C23 H42 B Br Cu N7 S3 W
• SMILES: [W]1234([Cu](Br)(S1)S2)(=S)[n]1n([BH](n2[n]3c(cc2C)C)n2[n]4c(cc2C)C)c(C)cc1C.[N+](CC)(CC)(CC)CC
• Title of publication: Two W/Cu/S clusters: tetraethylammonium bromidodi-μ~2~-sulfido-sulfido[tris(3,5-dimethylpyrazol-1-yl)borato]copper(I)tungsten(VI) and tetraethylammonium dibromido-μ~3~-sulfido-di-μ~2~-sulfido-[tris(3,5-dimethylpyrazol-1-yl)borato]dicopper(I)tungsten(VI)
• Authors of publication: Wei, Zhenhong; You, Xiuli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m307 - m310
• a: 19.058 ± 0.004 Å
• b: 10.276 ± 0.002 Å
• c: 16.323 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3196.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes