Information card for entry 7050020

Structure parameters

• Formula: C28 H26 Br30 Mn6 O27
• Calculated formula: C28 H20 Br30 Mn6 O27
• Title of publication: Trihaloacetic acids: an investigation of steric and inductive ligand effects on the synthesis of [Mn12O12(O2CCX3)16(H2O)4] single-molecule magnets
• Authors of publication: Jordi Gómez-Segura; Elsa Lhotel; Carley Paulsen; Dominique Luneau; Klaus Wurst; Jaume Veciana; Daniel Ruiz-Molina; Philippe Gerbier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 499
• a: 13.8846 ± 0.0005 Å
• b: 14.8256 ± 0.0004 Å
• c: 21.8859 ± 0.0007 Å
• α: 102.61 ± 0.002°
• β: 92.898 ± 0.002°
• γ: 113.902 ± 0.002°
• Cell volume: 3970.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No