| Dear Matt, I believe this study we made may well assist your evaluations:- John Emeritus Professor John R Helliwell DSc
On 5 Sep 2023, at 19:32, Matt McLeod <mjmcleo...@gmail.com> wrote:
Hi all,
I am trying to get some insight in the accuracy/precision of occupancy refinements. I have done some 2-state occupancy refinements and have observed the refinement achieving ~0.25-0.3 occupancy for the minor population. This population, when observing the electron density maps, had essentially no evidence for it being present. I was wondering:
What are the errors in the reported occupancies?
Is there a lower and upper limit to occupancy refinements? As in, if you occupancy refine two states and one is imaginary will it refine to approximately 1 and 0? Or does the background noise always given a positive number to the imaginary set? This would, to me at least, be the lower and upper limits to the occupancy refinements and could be used as a normalization factor for other atoms. Maybe my logic is off...
Any insight or literature would be appreciated!
Matt
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