Information card for entry 4330499

Structure parameters

• Formula: C64 H67 Mn3 N9 O2
• Calculated formula: C64 H67 Mn3 N9 O2
• Title of publication: Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A Structural, Spectroscopic, Magnetic, and Computational Investigation into the Correlation of Molecular and Electronic Structure
• Authors of publication: Alison R. Fout; Dianne J. Xiao; Qinliang Zhao; T. David Harris; Evan R. King; Emily V. Eames; Shao-Liang Zheng; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10290 - 10299
• a: 12.7326 ± 0.0015 Å
• b: 13.2825 ± 0.0018 Å
• c: 17.604 ± 0.002 Å
• α: 85.291 ± 0.004°
• β: 79.491 ± 0.003°
• γ: 73.582 ± 0.005°
• Cell volume: 2806.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0885
• 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