Dear colleagues,
in my research I try to produce single crystals of new compounds to silve their crystal structures. In some cases I only obtain powder. In this case I use Fullprof for crystal strructure refinement. If I write a paper I want to deposite the data on ICSD database. For single crystals I know what to to. But how to modify the obtained CIF from Fullprof, that check-cif doesn't show alerts anymore?
Check-cif and the deposite platform ask me for a structure factor file. In case of single crystals I know how to obtain them. But how does it works for rietveld refinements? Or should I ignore the question about structure factor files?
Best regards from Germany
Dear Constantin Buyer ,
The FullProf Suite has an internal routine to generate the CIF file from your fitting output.
It is necessary to activate it in the output setup.
You can do it by editing the input PCR file in PCDEdit;
after the fitting running stops, the corresponding PCR file is generated.
Best regards,
WNM
Thank you WNM for the answer!
I know how to generate the cif with fullproof. But https://checkcif.iucr.org/ ask me for a structure factor file. How can I generate this?
For Single Crystals (solved with SHELX) I have a fcf-data which I upload together with my cif. But is that necessary for powder, too?
The other Level A and Level B allterts of check-cif I can solve.
Dear Constantin Buyer ,
The structure factor file can be obtained by requesting this output from the Mercury (CCDC), even from the SHELX by reading the generated CIF file from FullProf Suite and requesting it as output.
Please, be aware some Level A and B alerts are just due to changes in the CIF check routine; they are not always a problem themselves. Sometimes changes on the CIF file commands checkers result in warnings of inconsistency.
Best regards
WNM
- Badges
- Science topic