Crystal structure refinement 11. Disorder across a symmetry element - three-fold axis
Wojtek Stawski
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Crystal structure refinement 11. Disorder across a symmetry element - three-fold axis
426 просмотров · 2 нед. назад
Wojtek Stawski
503 подписчика
426 просмотров · 2 нед. назад
Here, I show how to handle disorder across a symmetry element using COT radical anion as an example. Have fun! CCDC deposition number: 2591883.
P.S.
Plese note that the final R factors are rather high; the material was crystallised from a reaction mixture and is highly air-sensitive, and it seems that there is some hidden problem. Nevertheless, it's a nice dataset to show disorder across symmetry element! :)
ALERT! At the end of the video I forgot to mention that one should also reduce the strength of the FLAT restraint!