A Heterometallic (Ni^II–Cu^II) Decanuclear Cluster Containing Two Distorted Cubane-like Pentanuclear Cores: Synthesis, Structure, and Magnetic Properties

A new heterometallic Ni^II–Cu^II decanuclear cluster, {[Ni₄Cu₆(μ-OH₂)₂(dpkO₂)₈­(OAc)₄­(H₂O)₄]·2CH₃OH·17H₂O} (<b>1</b>), has been synthesized by self-assembly of the constituent metal ions and the precursor di-2-pyridylketone (dpk) of multinucleating ligand dpkO₂^2– and is structurally characterized. The cluster <b>1</b> is formed by the union of two symmetry-related distorted cubane-like pentanuclear cores. A magnetic study of <b>1</b> reveals strong antiferromagnetic interactions operating through the Ni–O–Ni pathway, which is independent of the assumption <i>D</i> = 0 or <i>D</i> ≠ 0. The pentanuclear cores are ferromagnetically coupled, as supported by density functional theory calculations