Information card for entry 5000365

Structure parameters

• Formula: C105 H96 Cl10 Mn6 O16
• Calculated formula: C110.51 H90 Cl6.684 Mn6 O16
• Title of publication: High-Spin Molecules: Hexanuclear MnIII Clusters with [Mn6O4X4]6+ (X = Cl-, Br-) Face-Capped Octahedral Cores and S= 12 Ground States
• Authors of publication: Guillem Aromí; Michael J. Knapp; Juan-Pablo Claude; John C. Huffman; David N. Hendrickson; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 5489 - 5499
• a: 17.172 ± 0.002 Å
• b: 18.302 ± 0.003 Å
• c: 34.534 ± 0.005 Å
• α: 90°
• β: 100.363 ± 0.008°
• γ: 90°
• Cell volume: 10677 ± 2 ų
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 2.4015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No