Generating a Powder Diffraction Pattern from Atom Coordinates

A Shelx INS file can be used to generate a powder diffraction pattern which can be compared with an observed pattern.
Polymorph 3 of Sulfathiazole is used here.
Open the suthaz_f3 job in \ortex.
Use File / Save As Job_pu to save suthaz_f3_pu and open that job. The powder pattern generation is automated only for jobnames job_pu or ptest. This avoids the possibility of overwriting a real dataset.



Click to bring up the program selection dialog.



 Select Powutl and click  Run.



On the POWUTL options select INS >>>>>>>>> ING and OK.
The Powder Pattern Options defaults are usually OK.



Click OK on the next dialog and the powder pattern appears.



To compare with an observed patternclick Compare on the menu.



Select the suthaz_f3_obs.ing file and click Open.



To increase the peak width in the calculated pattern click Calculate / Pk.Width on the menu.

Use the right cursor key to increase the peak width (left cursor reduces the peak width) and press Esc when OK.

The sample is mostly polymorph 3.

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