Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)(6)}{NiL}(2)(NCS)](n)

An antiferromagnetic interaction of J = -51 cm(-1) has been obtained in a NCS-bridged {Mo-III-Ni} compound (i.e. [{Mo(NCS)(6)}{NiL}(2)(NCS)](n)), a value twice as large as for the homologous {Cr-III-Ni} derivative. The DFT calculated spin distribution on {Mo(NCS)(6)}(3-) reveals noticeable spin on the S atoms.