Information card for entry 4131578

Structure parameters

• Formula: C66 H72 Mn4 Mo2 N38 O2
• Calculated formula: C66 H72 Mn4 Mo2 N38 O2
• Title of publication: Reversible On-Off Switching of a Single-Molecule Magnet via a Crystal-to-Crystal Chemical Transformation.
• Authors of publication: Wu, Dong-Qing; Shao, Dong; Wei, Xiao-Qin; Shen, Fu-Xing; Shi, Le; Kempe, David; Zhang, Yuan-Zhu; Dunbar, Kim R.; Wang, Xin-Yi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 11714 - 11717
• a: 15.059 ± 0.008 Å
• b: 13.982 ± 0.008 Å
• c: 19.194 ± 0.01 Å
• α: 90°
• β: 99.926 ± 0.008°
• γ: 90°
• Cell volume: 3981 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No