A copper(II) chloride coordination compound with an adamantane-like core.

A new tetracopper(II) coordination compound, [Cu₄Cl₆O(iQuin)₄] (1, iQuin = isoquinoline), with an adamantane-like structure is reported. The compound crystallizes in the tetragonal space group P4/n with one crystallographically unique Cu(II) and oxide ions, and two chloride ions. Variable temperature magnetic measurements reveal dominant antiferromagnetic interactions, but the crystal structure suggests the likelihood of magnetic frustration in the compound. Modeling results indicate the presence of two competing interactions, J a p / k B = − 61.1 (7) K and J e q / k B = 41.2 (3) K (ap = apical; eq = equatorial), as well as a Zeeman coupling of the Cu(II) ions with the external magnetic field. All data were fit using the Hamiltonian H ^ = J 1 ∑ i = 1 6 S ^ γ i (1) ⋅ S ^ γ 2 (2) + J 2 ∑ i = 1 6 ( S ^ α i (1) ⋅ S ^ α i (2) + S ^ β i (1) + S ^ β i (2) ) + g μ B H → ⋅ ∑ j = 1 4 S ^ j [ABSTRACT FROM AUTHOR]