Information card for entry 7002168

Structure parameters

• Formula: C52 H52 Cl3 Mn3 N8 O18
• Calculated formula: C52 H52 Cl3 Mn3 N8 O18
• Title of publication: High pressure effects on a trimetallic MnII/III SMM
• Authors of publication: Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin V.; Moggach, Stephen A.; Lennie, Alistair R.; Warren, John E.; Murrie, Mark; Parsons, Simon; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7390 - 7395
• a: 11.897 ± 0.002 Å
• b: 22.067 ± 0.004 Å
• c: 13.312 ± 0.003 Å
• α: 90°
• β: 93.82 ± 0.03°
• γ: 90°
• Cell volume: 3487 ± 1.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 160000 kPa
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.4767 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No