I wanted to know which software to use for this purpose.
I use expgui, and fullprof suite
EXPGUI and Fullprof is good option. In this case, the A (lattice parameter) can be measurement (by Rietveld Refinement or Bragg's Law) and compared with the bond lengths for the molecule. You see in http://www.ccp14.ac.uk/
use expgui, and fullprof suite this is good option
I wish to recommend single crystal XRD after developing a pure single crystal of your compound.
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