CELLOPT: improved unit-cell parameters for electron diffraction data of small-molecule crystals

Here, an iterative procedure to optimize the unit-cell parameters obtained from electron diffraction using idealized restraints is proposed. The cell optimization routine has been implemented as part of the structure refinement, and a gradual improvement in lattice parameters and data quality is demonstrated. It is shown that cell optimization, optionally combined with geometrical corrections for any apparent detector distortions, benefits refinement of electron diffraction data in small-molecule crystallography and leads to more accurate structural models.

Gruene, T., Clabbers, M. T. B., Luebben, J., Chin, J. M., Reithofer, M. R., Stowasser, F. & Alker, A. M. (2022). J Appl Crystallogr. doi: /10.1107/s160057672200276x