Information card for entry 5000298

Structure parameters

• Formula: C124 H136 Cl24 Mn12 O48 P8
• Calculated formula: C124 H136 Cl24.008 Mn12 O48 P8
• Title of publication: Single-Molecule Magnets: Ligand-Induced Core Distortion and Multiple Jahn‒Teller Isomerism in [Mn~12~O~12~(O~2~CMe)~8~(O~2~PPh~2~)~8~(H~2~O)~4~]
• Authors of publication: Boskovic, Colette; Pink, Maren; Huffman, John C.; Hendrickson, David N.; Christou, George
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Journal issue: 40
• Pages of publication: 9914 - 9915
• a: 25.2075 ± 0.0019 Å
• b: 25.2075 ± 0.0019 Å
• c: 13.4133 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8523.1 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No