Information card for entry 7105302

Structure parameters

• Formula: C97.85 H188.7 Cl1.7 Mn12 N O50
• Calculated formula: C97 H187 Mn12 N O50
• 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: 15.8368 ± 0.0004 Å
• b: 16.4179 ± 0.0005 Å
• c: 27.3955 ± 0.0007 Å
• α: 76.817 ± 0.002°
• β: 78.161 ± 0.001°
• γ: 78.264 ± 0.002°
• Cell volume: 6695.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0714
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No