Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study

Tan, Ming Yueh and Kwong, Huey Chong and Crouse, Karen A. and Ravoof, Thahira B. S. and Tiekink, Edward R. T. * (2021) Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study. Acta Crystallographica Section E Crystallographic Communications, 77 (8). pp. 839-846. ISSN 2056-9890

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Abstract

The title zinc bis­(thio­semicarbazone) complex, [Zn(C22H17N4O2S)2], comprises two N,S-donor anions, leading to a distorted tetra­hedral N2S2 donor set. The resultant five-membered chelate rings are nearly planar and form a dihedral angle of 73.28 (3)°. The configurations about the endocyclic- and exocyclic-imine bonds are Z and E, respectively, and that about the ethyl­ene bond is E. The major differences in the conformations of the ligands are seen in the dihedral angles between the chelate ring and nitro­benzene rings [40.48 (6) cf. 13.18 (4)°] and the N-bound phenyl and nitro­benzene ring [43.23 (8) and 22.64 (4)°]. In the crystal, a linear supra­molecular chain along the b-axis direction features amine-N—H...O(nitro) hydrogen bonding. The chains assemble along the 21-screw axis through a combination of phenyl-C—H...O(nitro) and π(chelate ring)–π(phen­yl) contacts. The double chains are linked into a three-dimensional architecture through phenyl-C—H...O(nitro) and nitro-O...π(phen­yl) inter­actions.

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