Synthesis, Structure and Hirshfeld Surface Analysis of a New Iron Complex [Fe(N4Py)(tcnspr)] (tcnspr)

We report the synthesis, crystal structure and Hirshfeld surface analysis of Fe(II) complex based on a pentadentate N4Py (N4Py = N,N-bis(2-pyridylmethyl)-N-(bis-2-pyridylmethyl)amine) and polynitrile tcnspr (1,1,3,3-tetracyano-2-thiopropylpropenide) ligands, [Fe(N4Py)(tcnspr)](tcnspr) 1. The X-ray result, indicates that 1 is low-spin Fe(II) complex. The tcnspr coordinated molecule in the cation exhibits disorder over two sets of atomic sites having occupancies of 0.681 (6) and 0.319 (6) and the uncoordinated tcnspr anion is also disordered over two sets of atomic sites with occupancies 0.574 (7) and 0.426 (7). The crystal packing of 1 is established mainly by weak intermolecular C-H horizontal ellipsis N/S/C hydrogen bonds and stacking interactions involving the pyridine ring and/or the C-C equivalent to N moieties. Hirshfeld surface analysis employing three-dimensional molecular surface contours and contacts enrichment ratio calculations were used to understand the intermolecular interactions present in the structure. Graphic

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The synthesis, crystal structure, and surface analysis of an Fe(II) complex based on pentadentate N4Py and polynitrile tcnspr ligands were reported. The complex was found to be low-spin Fe(II) complex, with both the coordinated tcnspr molecule and uncoordinated tcnspr anion exhibiting disorder in the crystal structure. The crystal packing was mainly determined by weak intermolecular C-H ellipsis N/S/C hydrogen bonds and stacking interactions.