X-ray powder and single crystal structures of two unprecedented families of bpca-based 1-D magnetic chains (Hbpca = bis(2-pyridylcarbonyl)amine)

Two unprecedented families of bpca-based mono-dimensional complexes Cu(bpca)(X) (X = CN, 1; N(3), 2) and [Cu(1-x)Fe(x)(bpca)](ClO(4)) (X = 0, 3; 0.23, 4) were synthesised. The structure of I was solved ab initio from X-ray powder diffraction data and refined by Rietveld methods. The complexes 3-4 were characterised by X-ray single crystal diffraction. In I the cyano ligand coordinates the metal centres, the Cu centres forming a zigzag 1-D chain along the (0 0 1) direction, while in 3-4, the bpca ligand itself acts as the link towards the metal ions which are arranged in a linear 1-D chain running parallel to the (0 0 1) direction. An infrared spectroscopy study confirmed these coordination modes. The magnetic properties of both chain families were studied. 1-2 do not show significant magnetic interactions, whereas the magnetic behaviour for 3-4 suggests dominant antiferromagnetic interactions between the metal ions within the chains. The magnetic behaviour of 3 was analysed using the Pade approximation of the Bonner-Fisher model for S = 1/2 antiferromagnetic chains. The J value was estimated as 10 K.