Information card for entry 7031023

Structure parameters

• Formula: C204 H252 Mn12 N24 O77
• Calculated formula: C204 H252 Mn12 N24 O77
• SMILES: CC1c2cc(cc(c2O[Mn]2345[N]=1O[Mn]1678[N](=C(C)c9cc(cc(c9O6)CN(CCO)CCO)C)O[Mn]69([N](O2)=C(C)c2cc(cc(c2O6)CN(CCO)CCO)C)([O]31)[O]=C(c1cc2cc(c1)C1=[O][Mn]36%10%11[N](=C(C)c%12cc(cc(c%12O6)CN(CCO)CCO)C)O[Mn]6%12%13([N](=C(C)c%14cc(cc(c%14O6)CN(CCO)CCO)C)O[Mn]6%14([N](=C(C)c%15cc(cc(c%15O6)CN(CCO)CCO)C)O%10)([O]=C(c6cc%10C%15=[O][Mn]%16%17%18%19[N](O[Mn]%20%21%22([N](=C(C)c%23cc(cc(c%23O%21)CN(CCO)CCO)C)O[Mn]%21([N](=C(C)c%23cc(cc(c%23O%21)CN(CCO)CCO)C)O%18)([O]%16%20)(O%15)[O]=C(c%15cc(cc(c%15)C%15=[O][Mn]%16%18%20%21[N](=C(C)c%23cc(cc(c%23O%20)CN(CCO)CCO)C)O[Mn]%20%23%24([N](=C(C)c%25cc(cc(c%25O%23)CN(CCO)CCO)C)O[Mn]%23([N](=C(C)c%25cc(cc(c%25O%23)CN(CCO)CCO)C)O%18)([O]=C2O%20)(OC(c(c6)c%10)=[O]%16)[O]%21%24)O%15)C(=[O]4)O9)O%22)[O]=C(c2cc(cc(c2)C(=[O]8)O5)C(=[O]%13)O%14)O%19)=C(C)c2cc(cc(c2O%17)CN(CCO)CCO)C)O3)[O]%11%12)O1)O7)CN(CCO)CCO)C.O
• Title of publication: A truncated [Mn(III)12] tetrahedron from oxime-based [Mn(III)3O] building blocks.
• Authors of publication: Frost, J. M.; Sanz, S.; Rajeshkumar, T.; Pitak, M. B.; Coles, S. J.; Rajaraman, G.; Wernsdorfer, W.; Schnack, J.; Lusby, P. J.; Brechin, E. K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10690 - 10694
• a: 39.8049 ± 0.0017 Å
• b: 39.8049 ± 0.0017 Å
• c: 37.7169 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 59760 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No