Three-dimensional molecular network, [{Cu(dps)2(SO4)}·3H2O·DMF]n, and its different third-order NLO performance (dps=4,4′-dipyridyl sulfide)

A new three-dimensional non-interpenetrating coordination polymer, [{Cu(dps)2(SO4)}·3H2O·DMF]n (1) (dps=4,4′-dipyridyl sulfide) was synthesized and structurally characterized. 1 crystallizes in triclinic system, space group P−1 with cell parameters of a=10.9412(1) Å, b=11.8999(1) Å, c=12.5057(1) Å, V=1400.7(3) Å3, Z=2, Dc=1.573 g cm−3, F(0 0 0)=686, μ=1.059 mm−1. R1=0.0436, wR2=0.1148. In the polymeric architecture, image serve as bridging coligands to connect highly puckered [Cu2(dps)2]n frameworks resulting in a 3D motif containing channels for guest molecule inclusion. Quantum chemistry calculation shows that the third-order NLO properties of polymer 1 are controlled by image groups and dps ligands, and metal ions have less influence on the third-order NLO properties.