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A new high symmetry Mn12 oxocarboxylate cluster[Mn12O12(CN-o-C6H4CO2)12(CH3CO2)4(H2O)4]*8CH2Cl2 (1) with mixed carboxylateligands is reported. It was synthesized by the standard carboxylatesubstitution method. 1 crystallizes in the tetragonal space group I41/a.Complex 1 contains a [Mn12O12] core with eight CN-o-C6H4CO2 ligands in theaxial positions, four CH3CO2 and four CN-o-C6H4CO2 those in equatorialpositions. Four H2O molecules are bonded to four Mn atoms in an alternating up,down, up, down arrangement indicating 1:1:1:1 isomer. The Mn12 molecules in 1are self-assembled by complementary hydrogen C-H...N bonds formed withparticipation of the axial o-cyanobenzoate ligands of the adjacent Mn12clusters. The lattice solvent molecules (CH2Cl2) are weakly interacted withMn12 units that results in solvent loss immediately after removal of thecrystals from the mother liquor. The electronic structure and theintramolecular exchange parameters have been calculated. Mn 3d bands of 1 arerather broad and center of gravity of the bands shifts down from Fermi level.The overlap between Mn 3d bands and 2p ones of the oxygen atoms fromcarboxylate bridges is higher than in the parent Mn12-acetate cluster. Thesechanges in electronic structure provide significant difference in the exchangeinteractions in comparison to Mn12-acetate. The magnetic properties have beenstudied on a dried (solvent-free) polycrystalline sample of 1. The dc magneticsusceptibility measurements in the 2-300 K temperature range support ahigh-spin ground state (S = 10).

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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