Quantum Crystallography in 'routine structures'

Anna Makal

University of Warsaw, Faculty of Chemistry, Biological and Chemical Research Centre, ul. Żwirki i Wigury 101, 02-089 Warszawa, Poland,

e-mail: am.makal@uw.edu.pl

The term ‘quantum crystallography’ is most often associated with advanced chemical bonding analysis, involving complex electron density models, sophisticated theoretical computations and experimental diffraction data of exceptional resolution and overall quality, unachievable in the course of routine service-crystallography experiment.

Nevertheless, in this talk I will demonstrate how certain robust Quantum Crystallography approaches such as Transferable Aspherical Atom Model (TAAM) or Hirshfeld Atom Refinement (HAR) can enhance crystal structure determination, leading to a more reliable and chemically-informative model while working against experimental diffraction data collected in a course of the routine crystallography service, up to resolution hardly beyond IUCr limits.

After briefly commenting on the best advertised and the most often exploited subject (i.e. the accurate determination of H atom positions), I will highlight instances where application of QCr tools assisted in discovering disorder, tracking phase transitions or elucidating the actual chemistry of analyzed system. Finally, I will share my perspective on applying QCr against non-routine and not-even-complete data from high-pressure diffraction experiments.

Financial support by the NCN Poland, DEC-2021/41/B/ST4/02760.