Information card for entry 7114459

Structure parameters

• Formula: C52 H80 Mn9 N6 O35
• Calculated formula: C46.004 H63.006 Mn9 N5 O34
• Title of publication: A new class of single-molecule magnet: [Mn9O7(OAc)11(thme)(py)3(H2O)2] with an S = 17/2 ground state
• Authors of publication: Brechin, Euan K.; Soler, Monica; Davidson, James; Hendrickson, David N.; Parsons, Simon; Christou, George
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2252
• a: 13.745 ± 0.003 Å
• b: 23.688 ± 0.005 Å
• c: 23.259 ± 0.005 Å
• α: 90°
• β: 96.49 ± 0.03°
• γ: 90°
• Cell volume: 7524 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No