Bis[ S-benzyl 3-(furan-2-yl-methyl-idene)di-thio-carbazato-κ2 N 3, S]copper(II): crystal structure and Hirshfeld surface analysis

Acta Crystallogr E Crystallogr Commun. 2019 May 14;75(Pt 6):794-799. doi: 10.1107/S2056989019006145. eCollection 2019 Jun 1.


The title CuII complex, [Cu(C13H11N2OS2)2], features a trans-N2S2 donor set as a result of the CuII atom being located on a crystallographic centre of inversion and being coordinated by thiol-ate-S and imine-N atoms derived from two di-thio-carbazate anions. The resulting geometry is distorted square-planar. In the crystal, π(chelate ring)-π(fur-yl) [inter-centroid separation = 3.6950 (14) Å and angle of inclination = 5.33 (13)°] and phenyl-C-H⋯π(phen-yl) inter-actions sustain supra-molecular layers lying parallel to (02). The most prominent inter-actions between layers, as confirmed by an analysis of the calculated Hirshfeld surface, are phenyl-H⋯H(phen-yl) contacts. Indications for Cu⋯Cg(fur-yl) contacts (Cu⋯Cg = 3.74 Å) were also found. Inter-action energy calculations suggest the contacts between mol-ecules are largely dispersive in nature.

Keywords: Hirshfeld surface analysis; copper; crystal structure; di­thio­carbazato.

Grants and funding

This work was funded by Universiti Putra Malaysia: Putra Group Initiative grant IPB No. 9581001. Research University Grant Scheme grant RUGS No. 9548700. Malaysian Fundamental Research Grant Scheme grant FRGS No. 01-01-16-1833FR.