Information card for entry 2207950

Structure parameters

• Chemical name: Octakis(μ~3~-tert-butylthiolato)bis(tert-butylthiolato)hexakis(1- methylpyrrolidin-2-one)-μ~6~-sulfido-hexabarium(II)
• Formula: C70 H144 Ba6 N6 O6 S11
• Calculated formula: C70 H142 Ba6 N6 O6 S11
• Title of publication: Octakis(μ~3~-<i>tert</i>-butylthiolato)bis(<i>tert</i>-butylthiolato)hexakis(1-methylpyrrolidin-2-one)-μ~6~-sulfido-hexabarium(II)
• Authors of publication: Butcher, Ray J.; Purdy, Andrew P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m342 - m344
• a: 21.0316 ± 0.0011 Å
• b: 21.7686 ± 0.0011 Å
• c: 15.2669 ± 0.0008 Å
• α: 90°
• β: 131.391 ± 0.001°
• γ: 90°
• Cell volume: 5243.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes