Information card for entry 7030198

Structure parameters

• Formula: C112 H84 Cl16 Mn12 N12 O48
• Calculated formula: C112 H84 Cl16 Mn12 N12 O48
• Title of publication: New single-molecule magnet based on Mn12 oxocarboxylate clusters with mixed carboxylate ligands, [Mn12O12(CN-o-C6H4CO2)12(CH3CO2)4(H2O)4]·8CH2Cl2: Synthesis, crystal and electronic structure, magnetic properties.
• Authors of publication: Kushch, L. A.; Sasnovskaya, V. D.; Dmitriev, A. I.; Yagubskii, E. B.; Koplak, O. V.; Zorina, L. V.; Boukhvalov, D. W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 44
• Pages of publication: 13747 - 13754
• a: 21.0064 ± 0.0015 Å
• b: 21.0064 ± 0.0015 Å
• c: 42.006 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18536 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1913
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.2607
• Weighted residual factors for all reflections included in the refinement: 0.2939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No