Information card for entry 7001539

Structure parameters

• Formula: C84 H96 Mn6 N6 O24
• Calculated formula: C84 H96 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: 15.7129 ± 0.0017 Å
• b: 19.6097 ± 0.0012 Å
• c: 14.3635 ± 0.0014 Å
• α: 90°
• β: 112.834 ± 0.008°
• γ: 90°
• Cell volume: 4078.9 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3444
• Diffraction radiation wavelength: 0.4767 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No