Information card for entry 7105304

Structure parameters

• Formula: C97.25 H187.25 Cl Mn12 N0.75 O49.5
• Calculated formula: C97.25 H179.25 Cl Mn12 N0.75 O49.5
• 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: 15.353 ± 0.0011 Å
• b: 15.531 ± 0.0011 Å
• c: 26.702 ± 0.0012 Å
• α: 76.669 ± 0.005°
• β: 76.441 ± 0.005°
• γ: 78.069 ± 0.005°
• Cell volume: 5943.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.478 Å
• Diffraction radiation type: Xray
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No