Ruthenium-based SO2 complexes present attractive prospects for next-generation 3-D optical data storage. Light is absorbed by the SO2 group, causing its dark state geometry (0) to be perturbed such that it yields a photo-isomer (1). This binary register can be captured in single-crystals of these materials. Structural studies show that the local crystal-field environment around the SO2 group (the ‘reaction cavity’) governs their optical properties. This environment has both static and dynamic components, therefore complementing the structural study of this reaction cavity with its vibrational counterpart, would provide unique insights into our materials understanding of their optical properties. We propose to characterize the SO2 group by simultaneous measurement of single crystal diffraction and Raman spectra on SXD.