Information card for entry 7050022

Structure parameters

• Formula: C32 H15 F48 Mn12 O49.5
• Calculated formula: C32 F48 Mn12 O49.5
• 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: 15.789 ± 0.0008 Å
• b: 19.5781 ± 0.001 Å
• c: 20.064 ± 0.001 Å
• α: 95.61 ± 0.001°
• β: 105.667 ± 0.001°
• γ: 106.933 ± 0.001°
• Cell volume: 5607.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No