Structural, crystal structure, Hirshfeld surface analysis and physicochemical studies of a new chlorocadmate template by 1-(2-hydroxyethyl)piperazine

• A new chlorocadmate compound, C6H16N2OCdCl5·C6H16N2O·Cl, was synthesized.
• The new compound can be described by the CdCl5O entities, deployed in corrugated rows.
• The crystal packing is ensured by hydrogen bonds.
• The Hirshfeld surface analysis reveals the percentage of intermolecular contacts of the title compound.
• This material was also investigated by IR, and CP-MAS NMR spectroscopy.

The synthesis, crystal structure and spectroscopic characterization of a new chlorocadmate template by the 1-(2-hydroxyethyl)piperazine ligand are reported. In the atomic arrangement, the CdCl5O entities are deployed in corrugated rows along the a-axis at y = 1/4 and y = 3/4 to form layers parallel to the (a,b) plane. In these crystals, piperazinediium cations are in a chair conformation and are inserted between these layers through NH⋯Cl, CH⋯Cl, OH⋯Cl and NH⋯O hydrogen bonds to form infinite three-dimensional network.Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that H⋯Cl and CH⋯HC intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The crystal contacts enrichments reveals that, the Cd++ … Cl− salt bridges, the Cd⋯O complexation and OH⋯Cl- and NH⋯Cl-strong H-bonds are the driving forces in the packing formation. The presence of twelve independent chloride anions and four organic cation in the asymmetric unit allowed comparing their contact propensities. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray structure. Additional characterization of this compound has also been performed by IR spectroscopy.

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