Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC·HCl·2H<inf>2</inf>O and its complex [Fe(PLTSC)Cl<inf>2</inf>(H<inf>2</inf>O)]Cl

Abstract

© 2014 Springer Science+Business Media New York. A novel pyridoxal thiosemicarbazone (PLTSC) compound, exhibiting ligating properties, of the formula PLTSC·HCl·2H<inf>2</inf>O (1) was synthesized and characterized by X-ray analysis. The PLTSC ligand 1 displays significantly different conformation in comparison to the five previously reported compounds of this type. The structural properties of six PLTSC ligands in different conformations were compared in order to establish the structural differences and understand the factors that facilitate particular conformations. The analysis indicated great structural flexibility of the PLTSC ligands. The PLTSC ligand 1 is essentially a planar molecule with the r.m.s deviation of all non-H atoms equal to 0.06 Å. Consequently, the molecules of 1 form a layered three-dimensional structure which is stabilized by a variety of hydrogen bonds: O-H⋯O, O-H⋯N, O-H⋯Cl, O-H⋯S, N-H⋯O, N-H⋯N, N-H⋯Cl, N-H⋯S. In addition, the crystal structure of the Fe(III) complex with the ligand 1 of the formula [Fe(PLTSC)Cl<inf>2</inf>(H<inf>2</inf>O)]Cl was resolved by single-crystal X-ray analysis and structural properties of this octahedral complex were discussed and compared to those of uncoordinated PLTSC ligand.