Effect of H-bonding interactions of water molecules in the self assembly of supramolecular architecture-joint experimental and computational studies

New {[Cu(4,4′-BP)2.(H2O)4].2,6-NDC.3(H2O)} complex has been synthesized in which five water (lattice and coordinated) molecules are responsible for H-bonding to form thermally stable supramolecular 3D network. Crystallographic results are comparable with DFT calculations and Hirshfeld surface analysis.368