Information card for entry 7700802

Structure parameters

• Formula: C80 H144 Cr8 F8 O33.73 S0.87
• Calculated formula: C80 H144 Cr8 F8 O33.734 S0.867
• Title of publication: Reversible uptake of sulfur-containing gases by single crystals of a Cr₈ metallacrown.
• Authors of publication: Vitórica-Yrezábal, Iñigo J; Sava, Daniel Florin; Reta, Daniel; Timco, Grigore A.; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 35
• Pages of publication: 13184 - 13189
• a: 34.8985 ± 0.0011 Å
• b: 16.5023 ± 0.0004 Å
• c: 44.0954 ± 0.0016 Å
• α: 90°
• β: 111.428 ± 0.004°
• γ: 90°
• Cell volume: 23639.4 ± 1.4 ų
• Cell temperature: 149.8 ± 0.5 K
• Ambient diffraction temperature: 149.8 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No