I was wondering if maybe someone could help me...
I have been given 2 datasets for the same material at different temperatures
Whoever collected the data used 2 different cell settings to generate the hkl files.
I would like to put both structures into a single, different setting, but I'm not sure how to do this.
I know the transformation matrix to get from one cell setting to the other (M) and, as I understand, to transform the atomic coordinates I should apply the inverse of the transpose of (M)
Firstly, is that right?
Then, is there a programme that will do this for me? I've tried the bilbao crystallographic server (TRANSSTRU), but for some reason I cannot get a sensible output. Any other ideas? I guess I could go with Excel, but if there is a more obvious way I would be interested.
Usually I would just transform the cell before data reduction, but I don't have access to the data in this case.
Alternatively, is it possible to solve with xs while applying a transformation matrix to the hkl file? I know if i refine with (M) in the HKLF line (including the transformed cell parameters in the ins) it should refine ok, using the transformed reflection indices. But if I try to solve in this way with shelxs (via olex2) I get a shelx warning implying there are no observed data. Am i just using the wrong matrix or is it not possible in this way?
The structure is quite large and I will probably have to do it quite a few times, so doing it by hand is not particularly appealing.
Perhaps there is something obvious I have missed, but I've never really tried to do it before, so I'm a bit stuck.
Thanks in advance!