Information card for entry 7218003

Structure parameters

• Common name: ST318
• Formula: C60 H84.6 Cl2 Mn2 O12.3 S3.3
• Calculated formula: C60 H81.6 Cl2 Mn2 O12.3 S3.3
• Title of publication: Assembly of a calix[4]arene-supported MnIIIMnIIcluster mediated by halogen interactions
• Authors of publication: Taylor, Stephanie M.; Frost, Jamie M.; McLellan, Ross; McIntosh, Ruaraidh D.; Brechin, Euan K.; Dalgarno, Scott J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8098
• a: 38.315 ± 0.003 Å
• b: 12.5251 ± 0.001 Å
• c: 29.193 ± 0.002 Å
• α: 90°
• β: 109.401 ± 0.002°
• γ: 90°
• Cell volume: 13214.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.575
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216834
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No