Information card for entry 7001000

Structure parameters

• Formula: C50.5 H38.5 Cl Mn3 N6.5 O11
• Calculated formula: C48 H36 Cl0.999 Mn3 N6 O10.998
• Title of publication: Constructing clusters with enhanced magnetic properties by assembling and distorting Mn3 building blocks
• Authors of publication: Milios, Constantinos J.; Inglis, Ross; Jones, Leigh F.; Prescimone, Alessandro; Parsons, Simon; Wernsdorfer, Wolfgang; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2812 - 2822
• a: 20.9914 ± 0.0003 Å
• b: 20.9914 ± 0.0003 Å
• c: 20.9914 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9249.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No