Information card for entry 7001535

Structure parameters

• Formula: C84 H108 Mn6 N6 O24
• Calculated formula: C84 H108 Mn6 N6 O24
• Title of publication: High pressure induced spin changes and magneto-structural correlations in hexametallic SMMs
• Authors of publication: Prescimone, Alessandro; Milios, Constantinos J.; Sanchez-Benitez, Javier; Kamenev, Konstantin V.; Loose, Claudia; Kortus, Jens; Moggach, Stephen; Murrie, Mark; Warren, John E.; Lennie, Alistair R.; Parsons, Simon; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 25
• Pages of publication: 4858 - 4867
• a: 12.7241 ± 0.0013 Å
• b: 23.184 ± 0.007 Å
• c: 14.962 ± 0.002 Å
• α: 90°
• β: 108.029 ± 0.007°
• γ: 90°
• Cell volume: 4197 ± 1.5 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 500000 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9931
• Diffraction radiation wavelength: 0.4865 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No