Information card for entry 7105305

Structure parameters

• Formula: C96 H184 Mn12 N0 O48
• Calculated formula: C96 H176 Mn12 O48
• Title of publication: Pressure-induced Jahn-Teller switching in a Mn12 nanomagnet.
• Authors of publication: Parois, Pascal; Moggach, Stephen A; Sanchez-Benitez, Javier; Kamenev, Konstantin V; Lennie, Alistair R; Warren, John E; Brechin, Euan K; Parsons, Simon; Murrie, Mark
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 1881 - 1883
• a: 15.0148 ± 0.0019 Å
• b: 15.1418 ± 0.0019 Å
• c: 26.7583 ± 0.0019 Å
• α: 76.184 ± 0.009°
• β: 76.208 ± 0.008°
• γ: 79.415 ± 0.008°
• Cell volume: 5685.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1736
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.478 Å
• Diffraction radiation type: Xray
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No