Hello everyone,
I have PXRD data and want to convert them to a CIF file. If someone help me.
Many thanks for considering my request.
First, you have to perform the Rietveld refinement of powder XRD data using software like FULLPROF.
After refinement, a CIF file can be generated from the output information in the software.
If your PXRD data is in a text file format, you can import it into FullProf for processing and conversion to a CIF file. Here's how you can do it:
If you have got the PXRD, it doesn't meant that you can get CIF which often can be obtained in some crystalline open data in the internet. As some planes of crystals may be overlapped in the PXRD data, retieved data usually provide false cif data. Single crystal diffractive(then retrieved via Olex 2) shall be carried out to obtain the correct CIF data.
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