Mostly I am interested in synthetic organic Chemistry and inorganic compounds,,, I synthesized new ligands and then make their complexes, in other words, I am want to find out crystal structure of unknown (new compound) from single x-ray diffractions data.. so kindly suggest me easiest way,,,
I am beginner in this field
Hello Sir!!
U can use full proof suite software for refinement of crystal structure. firstly we analyse our raw data by x pert high score or JCPDS file. By using Full proof software we take tentative crystal structure and we will adjust different parameters to match with experimental diffraction data. So x-ray data will be analysed and structure will be refined and you will get the difference between theoretical pattern and experimental pattern i.e. minimized in least square sense and during these process many files generated in which CIF files contain information about crystal structure.
You get SXRD raw data then You can open your hkl file with OLEX2 software. You can add SHELXT software in OLEX2 for clear solve.
Probably it would be helpful for you:
www.youtube.com/watch?v=8QvmKSnJFPs&t=72s
the principles for dealing with other soft for structure solution/refinement are similar. probably the olex is too difficult for novice, because it is like high end software for any case. so, the tools which is present there are not always necessary for the beginner's
To get a sustainable solution to your problem, please refer to the preprint article given at link DOI: 10.13140/RG.2.2.27720.65287/3 or at link https://www.researchgate.net/publication/352830671.
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