Venkatraman Ramaiyer, Samuel Dasary S, Arslan Zikri, Hossain Md Alamgir, Fronczek Frank R
Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217-0510, USA.
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 10;69(Pt 5):m246-7. doi: 10.1107/S160053681300915X. Print 2013 May 1.
In the title complex, [Cd(C12H11N4S2)I(C12H12N4S2)], the Cd(II) ion is penta-coordinated by two thio-semicarbazone ligands (one neutral and the other anionic) and one iodide ion in a distorted square pyramidal (τ = 0.35) geometry. The central ion is coordinated by the thia-zole N atom, the thio-ureido N and the S atom of the deprotonated thio-semicarbazone ligand. The other ligand is linked with the central ion through the C=S group. The deprotonated ligand intra-molecularly hydrogen bonds to the thia-zole ring N atom, while the ligand forms an inter-molecular hydrogen bond to the thiol-ate S atom of the second ligand. The deprotonation of the tridentate ligand and its coordination to the Cd(II) ion via the S atom strikingly affects the C-S bond lengths. The C-S bond lengths in the neutral and deprotonated ligands in the metal complex are 1.709 (3) and 1.748 (2) Å, respectively, whereas it is 1.671 (3) Å in the free ligand. In the metal complex, the Cd-S distances are 2.6449 (6) and 2.5510 (6) Å. The Cd-I bond length is 2.7860 (2) Å.
在标题配合物[Cd(C₁₂H₁₁N₄S₂)I(C₁₂H₁₂N₄S₂)]中，Cd(II)离子由两个硫代半卡巴腙配体（一个中性，另一个阴离子）和一个碘离子以扭曲的四方锥（τ = 0.35）几何构型进行五配位。中心离子由噻唑N原子、硫脲基N以及去质子化硫代半卡巴腙配体的S原子配位。另一个配体通过C=S基团与中心离子相连。去质子化配体在分子内与噻唑环N原子形成氢键，而该配体与第二个配体的硫醇盐S原子形成分子间氢键。三齿配体的去质子化及其通过S原子与Cd(II)离子的配位显著影响了C-S键长。金属配合物中中性和去质子化配体的C-S键长分别为1.709(3) Å和1.748(2) Å，而游离配体中的C-S键长为1.671(3) Å。在金属配合物中，Cd-S距离为2.6449(6) Å和2.5510(6) Å。Cd-I键长为2.7860(2) Å。
