Information card for entry 7210675

Structure parameters

• Formula: C32 H64 Mn12 O52
• Calculated formula: C32 H64 Mn12 O52
• Title of publication: Ultra-low temperature structure determination of a Mn12 single-molecule magnet and the interplay between lattice solvent and structural disorder
• Authors of publication: Farrell, Andrew R.; Coome, Jonathan A.; Probert, Michael R.; Goeta, Andrès E.; Howard, Judith A. K.; Lemée-Cailleau, Marie-Hélène; Parsons, Simon; Murrie, Mark
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3423
• a: 17.235 ± 0.004 Å
• b: 17.235 ± 0.004 Å
• c: 12.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3575.8 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No