Information card for entry 7012854

Structure parameters

• Formula: C68 H80 Cl8 Mn12 O56 S8
• Calculated formula: C68 H72 Cl8.001 Mn12 O56 S8
• Title of publication: Single-molecule magnets. A Mn12 complex with mixed carboxylate-sulfonate ligation: [Mn12O12(O2CMe)8(O3SPh)8(H2O)4]
• Authors of publication: Chakov, Nicole E.; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Hendrickson, David N.; Christou, George
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2243
• a: 15.9971 ± 0.0006 Å
• b: 16.0923 ± 0.0007 Å
• c: 22.0964 ± 0.0009 Å
• α: 94.742 ± 0.002°
• β: 90.307 ± 0.002°
• γ: 104.262 ± 0.002°
• Cell volume: 5492.1 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No