Information card for entry 4103514

Structure parameters

• Formula: C236 H436 Mn40 N4 Na4 O182
• Calculated formula: C236 H400 Mn40 N4 Na4 O182
• SMILES: c1cccc[n]1[Mn]123(OC(=O)C)[O]=C(C)O[Mn]456[O]=C(C)O[Mn]78([O]5CC(C[O]34)C)[O]=C(C)O[Mn]3(OC(=O)C)([OH2])([O]8CC(C[O]67)C)[O]=C(C)O[Mn]456[O]7[Mn]8(OC(=O)C)([O]4CC(C[O]35)C)(OC(=[O]6)C)[O]=C(C)O[Mn]347[O]8CC(C)C[O]3[Mn]356[O]7[Mn]89([O]=C(O2)C)[O]1CC(C)C[O]9[Mn]7([O]3CC(C[O]45)C)(OC(=[O]6)C)(OC(=O)C)[O]=C(C)O8.O.[Na+].O
• Title of publication: Inducing Single-Molecule Magnetism in a Family of Loop-of-Loops Aggregates: Heterometallic Mn40Na4 Clusters and the Homometallic Mn44 Analogue
• Authors of publication: Eleni E. Moushi; Christos Lampropoulos; Wolfgang Wernsdorfer; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16146 - 16155
• a: 34.5332 ± 0.0004 Å
• b: 34.5332 ± 0.0004 Å
• c: 100.3812 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 119709 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.1915
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2547
• Weighted residual factors for all reflections included in the refinement: 0.3078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No