Can anyone please elaborate the techniques and methods how to proceed with Powder XRD data towards arriving the chemical structure with some reference articles?
Some reference articles:
https://mme.iitm.ac.in/swamnthn/MM3030/Lec7.pdf
http://webusers.fis.uniroma3.it/meneghini/software/Grado_2013_XRD_tutorial.pdf
http://prism.mit.edu/xray/oldsite/Basics%20of%20X-Ray%20Powder%20Diffraction.pdf
http://www.icdd.com/profile/history/Vol1.2.1986-Chem.Anal.byX-ray_Diff.pdf
The lattice parameters can be calculated using by using computer program Fullprof suiteviadicvol04.
See ref. 1. Journal of Molecular Structure 1100 (2015) 208e214
2. Journal of Molecular Structure 1093 (2015) 201–207
Dear Prakash,
as Mani mentioned: provided you have a reasonable crystallinity in your sample you can get a resolved powder pattern. You can get the lattice parameters of your unit cell in case a) you have excellent data and can make a good fit; b) you find an existing compound in the databases, to which your powder pattern fits.
We use STOEs WinXPow package, that provides all these functions. You can also read more on their page: http://www.ccp14.ac.uk/ccp/web-mirrors/commercial/stoe/products/winxpow.htm
In a perfect case, you find a structure in the databases which fits to your powder pattern and at the same time is a derivative of your complex. If your compound is thus isostructural with the one from the database you can try a structure refinement.
Only in this latter case you will get the molecular geometry of your complex.
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