Information card for entry 4330504

Structure parameters

• Formula: C1076 H1176 Co48 N96 O9 P48
• Calculated formula: C1074.66 H1175.88 Co48 N96 O9 P48
• 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: 28.5159 ± 0.0017 Å
• b: 28.5159 ± 0.0017 Å
• c: 28.5159 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23188 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :R
• Hall space group symbol: P 3*
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No