Aspects of X-Ray Diffraction Using Mathematica

Abstract

A specialised Mathematica package has been launched, which is intended to become a valuable tool in our line of work. Old and new code has been compiled to a single, organised and flexible package, featuring a neat documentation on usage. Theoretical foundations of X-ray diffraction and structural analysis has been examined in the thesis and connected with experimental data. A function has been written to make calculations of structure factors and quantities relevant to the dynamical theory of diffraction as accessible as possible. Comparison with the crystallographic literature has verified the output to be in accordance with the selected sources. The thesis has largely been devoted to an investigation of thiourea-ferrocene inclusion compounds subjected to cold temperatures. An initial analysis, involving only data at room temperature, was conducted in order to obtain accurate parameters of the diffractometer’s instrument model, which was used in the following analyses. A systematic investigation of the reciprocal space of the thiourea-ferrocene crystals has been carried out, in addition to solving the structure of both ferrocene and thiourea-ferrocene.