A Simple Synthesis Method for Growing Single Crystals of a Copper Coordination Polymer [Cu(C 2 O 4 )(4‐aminopyridine) 2 (H 2 O)] n , and its Theoretical and Physical Properties Studies

This work reports on a novel and simple synthetic route for the growth of metal–organic crystal [Cu(C 2 O 4 )(4‐aminopyridine) 2 (H 2 O)] n of large size using the technique of liquid–liquid diffusion or layer diffusion. Single‐crystal X‐ray diffraction measurements revealed a very good quality of the grown single crystals with a small value 1.101 of goodness‐of‐fit R. Rietveld refinement done on powder X‐ray diffractogram obtained on few single crystals crushed together revealed a very small value of R as 3.45, indicating very good crystal quality in a batch of crystals. Density functional theory with three different basis sets generated the optimized geometry of a monomeric unit as well as its vibrational spectra. Comparison between experimentally obtained bond lengths, bond angles, IR frequencies, etc. suggests (B3LYP/LanL2DZ, B3LYP/6‐311++ G(d,p) basis set to describe the properties the best. Magnetic susceptibility measurements confirm the metal–organic crystal [Cu(C 2 O 4 )(4‐aminopyridine) 2 (H 2 O)] n to be a very good representation of a spin 1/2 Heisenberg antiferromagnet.