Chemical Crystallography

Data from small molecule (or chemical crystallography) experiments can also be processed using xia2.multiplex. Full-featured compatibility is still a work in progress, with future plans to integrate full space group determination. In the interim, however, this can be done manually on the output .ins / .hkl files. To output SHELX-compatible files, set the option small_molecule.composition using your known chemical formula (i.e. small_molecule.composition=C10H14O4Cu). If your chemical formula is unknown, enter a dummy formula (i.e. small_molecule.composition=CH). Running SHELXT on your output files will provide an estimation of the number of atoms, from which you can assign chemical identity later using your preferred refinement program.