I have just performed an XRD (X ray diffraction) experiment (powder), but the XRD machine I have used is not able to describe crystal data, I have $2\theta$ and intensity in arbitrary units in a UXD file. My knowledge in XRD is limited, only conceptual, so I don't know exactly to solve a structure by manual calculations, I find these procedure to be very difficult. My question is if there is any software I can use to solve the XRD data into a crystal CIF file, so I can interrogate the database COD (Crystallography Online Database) to obtain my molecular model. The compound I have synthetized is not a novel/unknown product, so it is possible to find it in databases (it is Graphene Oxide).

  • $\begingroup$ You need just the unit cell parameters, not a CIF file. $\endgroup$ Commented Dec 9, 2023 at 10:49
  • $\begingroup$ And how do I determine unit cell parameters from XRD file? Or I need to know them from another source? $\endgroup$ Commented Dec 9, 2023 at 11:10
  • $\begingroup$ You can find an example calculation here chemistry-maths-book.com/chapter-9/Fourier-2D-Diffraction.html as well as an explanation of x-ray diffraction in crystals $\endgroup$
    – porphyrin
    Commented Dec 9, 2023 at 12:19
  • $\begingroup$ If your data is digitised you can use Rietveld refinement. $\endgroup$
    – porphyrin
    Commented Dec 9, 2023 at 14:11


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