HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure (R.I. Cooper, H.D. Flack and D.J. Watkin)

Oct 232017
 

Acta Crystallographica, 2017, C73, 845–853. [ doi:10.1107/S2053229617013304 ]

Using an approximate correction to the X-ray scattering from disordered, resonantly scattering regions of crystal structures we have developed and tested a procedure (HUG) to recover the absolute structure using conventional Flack x refi nement or other post-re finement determination methods.