Chemical and structural data of (1,2,3-triazol-4-yl)pyridine-containing coordination compounds

The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) coordination compounds, [M(L2)2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks when L is coordinated to the metals, as well as the influence of the different metals on the peak positions. Solid state structural data is presented for M = Ni and Zn, while density functional theory calculated energies, structures and optimized coordinates are provided for the lowest energy cis and trans conformations for L2 as well as [M(L2)2Cl2] with M = Mn, Fe, Co, Ni, Cu, Zn and Cd.


Value of the data
This data would be valuable for the further characterization and structural studies of (1,2,3-triazol-4-yl)pyridine-containing coordination compounds.

Spectroscopic data
The UV/vis spectra of L 2 and the [M(L 2 ) 2 Cl 2 ] compounds are shown in Fig. 3 and characteristic data is summarized in Table 2. The IR spectra of L 2 and the [M(L 2 ) 2 Cl 2 ] compounds are shown in     Table 4. More NMR spectra are provided in the Supplementary material.

DFT data
Both L 2 and the [M(L 2 ) 2 Cl 2 ] complexes may have different stereoisomers. The density functional theory calculated lowest energy cis and trans isomers, as well as the relative energies of the isomers, are shown in Fig. 6. The data associated with the geometry of the optimized geometries (Cartesian coordinates) of the compounds shown are provided in the Supplementary material. Table 2 UV-vis spectral data and assignments of L 2 and [M(L 2 ) 2 Cl 2 ] in DMSO solutions.

Experimental design, materials, and methods
Density functional theory (DFT) calculations were performed in the gas phase on the neutral compounds, using the B3LYP functional and the triple-ζ basis set 6-311 G(d,p) on all atoms except for Cd where the Stuttgart/Dresden (SDD) pseudopotential was used to describe the metal electronic core, while the metal valence electrons were described using the def2-TZVPP basis set [7]. The Gaussian 09 package [3] were used to optimize the compounds. The multiplicity used for L 2

Acknowledgements
The National Mass Spectroscopy Centre at the University of Wales, Swansea is thanked for supplying the mass spectrometry data. XRD data and structures were supplied by the National Crystallography Service at the University of Southampton. KT expresses his gratitude to the Iraqi Government for financial support to conduct the research reported in the UK. This work has received support from the South African National Research Foundation (Grant numbers 113327 and 96111) and the Central Research Fund of the University of the Free State, Bloemfontein, South Africa. The High Performance Computing facility of the University of the Free State and the Centre for High Performance Computing CHPC of South Africa are gratefully acknowledged for computer time.

Transparency document. Supporting information
Transparency data associated with this article can be found in the online version at https://doi.org/ 10.1016/j.dib.2018.08.125. . The relative energies of the isomers, ΔE in eV, is also shown; the energy of the lowest energy isomer is indicated as 0 eV.