Crystal structure of { N 1, N 3-bis-[(1-benzyl-1 H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}bis-(thio-cyanato-κ N)iron(II)

Abstract

The unit cell of the title compound, [Fe^II(NCS)₂(C₂₅H₂₈N₈)], consists of two charge-neutral complex mol-ecules related by an inversion centre. In the complex mol-ecule, the tetra-dentate ligand N ¹,N ³-bis-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl-ene]-2,2-di-methyl-propane-1,3-di-amine coordinates to the Fe^II ion through the N atoms of the 1,2,3-triazole moieties and aldimine groups. Two thio-cyanate anions, coordinating through their N atoms, complete the coordination sphere of the central ion. In the crystal, neighbouring mol-ecules are linked through weak C-H⋯π, C-H⋯S and C-H⋯N inter-actions into a two-dimensional network extending parallel to (011). The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H (35.2%), H⋯C/C⋯H (26.4%), H⋯S/S⋯H (19.3%) and H⋯N/N⋯H (13.9%).

Keywords: crystal structure; high spin state; iron(II) complex; thio­cyanate complex; trigonal distortion.