Sulfur diimides and their tin(IV) complexes, and contributions to improved models for X-ray crystal structures

Abstract

Modernization of X-ray crystallographic structure model refinement using NoSpherA2 and an extensive investigation of the chemical and electrochemical properties of sulfur diimides (SDIs) and their tin(IV) chloride complexes are described. NoSpherA2, an X-ray model refinement tool recently integrated into the free-to-use Olex2 program, is shown by thorough comparative analysis to significantly outperform conventional Independent Atom Model (IAM) methods. Consistent improvements in hydrogen atom placement and non-H bond precisions demonstrate the benefits of incorporating NoSpherA2 into routine processing of crystallographic data. The synthesis of a systematic series of SDIs is presented alongside a comprehensive study of their fundamental properties, both on their own and as ligands in tin(IV) complexes. Their voltammetric behaviour is meticulously documented and suggests the SDIs are acting as redox-active ligands. This foundational work positions SDIs as promising candidates in this very active field of research, and provides warrant and clear direction for future endeavours therein.