Molecular structure investigations by single X-ray diffraction technique remains as a unique tool to determine the three-dimensional (3D) structure of a molecule at an atomic resolution. Results from X-ray crystallographic studies provide accurate and reliable 3D structure parameters. X-ray crystallographic studies of the sample will provide the precise stereo chemical information's of the molecules, which will be valuable inputs of the design of a new molecule with specific function and new properties. Drug plays a significant role in bio-inorganic chemistry and redox enzyme systems; help as the basis of models for active sites in biologically important compounds. Various Drug-metal ions especially d-block elements.