Title of article :
Crystal structure of a cadmium sulfate coordination polymer based on the 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine ligand
Author/Authors :
Jiajaroen, Suwadee Thammasat University Research Unit in Multifunctional Crystalline Materials and Applications (TU-MCMA) - Faculty of Science and Technology - Thammasat University, Thailand , Chainok, Kittipong Thammasat University Research Unit in Multifunctional Crystalline Materials and Applications (TU-MCMA) - Faculty of Science and Technology - Thammasat University, Thailand
Abstract :
The polymeric title compound, poly[aquahemi[μ2-3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine](μ3-sulfato)cadmium(II)], [Cd(SO4)(C10H8N8)0.5(H2O)]n, (I), represents an example of a three-dimensional coordination polymer resulting from the reaction of CdSO4·8/3H2O with 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine (H2bmtz, C10H8N8) under hydrothermal conditions. The CdII atom has a distorted octahedral coordination environment defined by two nitrogen atoms from one H2bmtz ligand, three oxygen atoms from three different sulfate anions, and one oxygen atom from a coordinating water molecule. The 1,4-dihydro-1,2,4,5-tetrazine ring of the H2bmtz ligand is located about an inversion center, with the NH group being equally disordered over two sites. The sulfate anion acts as a μ3-bridging ligand to connect three CdII atoms, resulting in the formation of [Cd(SO4)(H2O)] sheets propagating parallel to the bc plane. Adjacent sheets are interconnected across the H2bmtz ligands, which coordinate the CdII atoms in a bis-bidentate coordination mode, to form a three-dimensional framework structure. The framework is further stabilized by classical O—H⋯O hydrogen bonds involving the coordinating water molecules and the sulfate groups, and by N—H⋯O hydrogen bonds between the disordered tetrazine NH groups and sulfate oxygen atom, along with C—H⋯π and π–π stacking [centroid-to-centroid separation = 3.5954 (15) Å] interactions between parallel pyrimidine rings of the H2bmtz ligand.
Keywords :
crystal structure , coordination polymers , cadmium(II) , bis-bidentate coordination mode , tetrazine