Information card for entry 7700814

Structure parameters

• Formula: C80 H144 Cr8 F8 O33.67 S0.83
• Calculated formula: C80 H144 Cr8 F8 O33.67 S0.835
• 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: 34.9035 ± 0.001 Å
• b: 16.6096 ± 0.0003 Å
• c: 44.7863 ± 0.0012 Å
• α: 90°
• β: 111.483 ± 0.003°
• γ: 90°
• Cell volume: 24160.3 ± 1.2 ų
• Cell temperature: 249.9 ± 0.5 K
• Ambient diffraction temperature: 249.9 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No