Information card for entry 7001537

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: 12.4723 ± 0.0013 Å
• b: 22.703 ± 0.005 Å
• c: 14.5813 ± 0.0015 Å
• α: 90°
• β: 108.186 ± 0.006°
• γ: 90°
• Cell volume: 3922.6 ± 1 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 1500000 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: 0.1191
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections: 0.1219
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0034
• Diffraction radiation wavelength: 0.4865 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No