Influence of crystal packing on molecular geometry: A crystallographic and theoretical investigation of selected diorganotin systems

A combined crystallographic and theoretical study into the influence of crystal packing on molecular geometry in certain diorganotin compounds is reported. Geometry optimizations of crystallographically determined molecular geometries revealed that in the absence of crystal packing effects the molecules become more symmetric and hence it is suggested that crystal packing can influence molecular geometry. Generally, while bond angles subtended at tin did not change significantly beyond that required to effect the symmetrization of the structure, Sn-ligand separations tended to elongate in the gas phase.