Information card for entry 4108208

Structure parameters

• Formula: C64 H162 I8 Mn10 N8 O38
• Calculated formula: C40 H90 I8 Mn10 N8 O26
• SMILES: [Mn]12345[O]6[Mn]7(I)([O]2CC(CO3)(C)N)([O]23[Mn]89%10%11NC(C[O]%129[Mn]9(I)([O]%13[Mn]%14%15%16([O]%17[Mn]%18(I)([O]%19%20[Mn]%21%22%23%24NC(C[O]%25%22[Mn](I)([O]1[Mn]162%25[O]8[Mn]%12%13%17%19[O]%211)([O]5CC(CO4)(C)N)([O]%23CC(C[O]%18%24)(C)N)OCC)(C%20)C)([O]%14CC(CO%15)(C)N)[OH]CC)OCC(C[O]9%16)(C)N)([O]%11CC(C[O]7%10)(C)N)OCC)(C3)C)[OH]CC.[I-].[I-].[I-].[I-]
• Title of publication: Mixed-Valent Mn Supertetrahedra and Planar Discs as Enhanced Magnetic Coolers
• Authors of publication: Maria Manoli; Anna Collins; Simon Parsons; Andrea Candini; Marco Evangelisti; Euan K. Brechin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11129 - 11139
• a: 25.6712 ± 0.001 Å
• b: 17.0984 ± 0.0007 Å
• c: 26.2611 ± 0.0011 Å
• α: 90°
• β: 96.036 ± 0.002°
• γ: 90°
• Cell volume: 11463 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.161
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No