OK, so iff the structure can be properly described by both datasets, the
main problem that we have is what to do with the esd's and chi**2. It seems
that the best thing is for the refinement software to give individual values
for each refinement and then an overall value (perhaps rescaled). At
Alan,
I am not suggesting removing reflections. But, I think that we should make
sure that we are combining the data in the best possible way. If we know have
strong information on a vanadium position from X-rays and (extrapolate again)
have only noise from neutrons, then stastically introducing
>If we have an atom that is seen by one
>radiation and not by the other there will be a degradation in the quality of
>the parameters by combining the refinement in the current fashion.
Do you mean for example that we might degrade the parameters of a V atom
by introducing neutron data ?
I don
Dear All,
Firstly, it was a pleasure to return to my email and read an interesting
discussion on combined refinements. It is good to have aired some of the
problems and limitations (e.g. are neutrons and X-rays seeing the 'same'
sample?). With a simplistic view, this technique must be the way ah
