Crystal and molecular structure of bis(o-phenylenethiourea)selenium(II)chloride dihydrate, C₁₄H₁₂N₄S₂Cl₂Se·2H₂O

Abstract

The synthesis and crystal structure ofbis(o-phenylenethiourea)selenium(II)-chloride dihydrate, Se(C₇H₆N₂S)₂Cl₂·2H₂O are reported. The compound crystallizes in the monoclinic space group, P2₁/n, with four molecules per unit cell, the dimensions of which area=10.243(3),b=13.341(4),c=14.273(4) Å,β=93.00(3)°,U=1947.76 ų. The structure was solved by direct methods and refined by full-matrix least-squares toR=0.039 andR _w =0.040 for 3314 unique reflections. Selenium displays two strong coordinations arising from the two sulfurs, Se-S(1)=2.191(1), Se-S(2)=2.206(1) Å, and S(1)-Se-S(2)=101.0(1)°, and four secondary interactions involving three chlorines and one sulfur. The complex occurs as a dimer with two sets of very weakly interacting bridging pairs S(2), S(2)^a; and Cl(2), Cl(2)^a, where “a” denotes the inversion related atom. Lattice stabilization is ensured by the extensive network of hydrogen bonds involving chlorines, water oxygens, and nitrogens of phenylenethiourea ligands.