Information card for entry 7007075

Structure parameters

• Formula: C53 H92 Mn12 N4 Na2 O46
• Calculated formula: C53 H92 Mn12 N4 Na O46
• SMILES: C1[O]2[Mn]34[OH][Mn]5([O]6CC7(C[O]8[Mn]9%10%11[O](C(=O)C)[Mn]%122[OH]2[Mn]([O]%13CC1(C[O]1[Mn]%14%15([O]=C(O[Mn]%16%131OCC(C[O]5[Mn]2([O]9C(=O)C)OC(=O)C)(C[O]%14%16)CO)C)[O]([Mn]1(OC(=O)C)[O]4CC2(C[O]%11[Mn]8(OC2)(OC(=[O]%10)C)[O](C7)[Mn]2(OC=O)([OH2])OC(=[O][Mn]6([OH]12)[O]%15C(=O)C)C)CO)C(=O)C)CO)(OC=O)(OC(=[O]%12)C)[OH2])CO)[OH]3.N#CC.[Na+].N#CC.N#CC.N#CC
• Title of publication: New Mn12 single-molecule magnets from edge-sharing bioctahedra.
• Authors of publication: Murugesu, Muralee; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Brechin, Euan K.; Christou, George
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2285 - 2287
• a: 11.5832 ± 0.0006 Å
• b: 13.4283 ± 0.0008 Å
• c: 14.0099 ± 0.0008 Å
• α: 103.462 ± 0.002°
• β: 97.904 ± 0.002°
• γ: 90.706 ± 0.002°
• Cell volume: 2096.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No