Solving molecular compounds from powder diffraction data: are results always reliable?

HIGHLIGHTS

• who: CHEMISTRY j, CRYSTENG and Angela, Altomare from the Institute of Crystallography, CNR, Bari, Via Amendola, O, Bari, Italy have published the paper: Solving molecular compounds from powder diffraction data: are results always reliable?, in the Journal: IUCrJ (2022). 403-405 of /2022/

SUMMARY

Published under a CC BY 4.0 licence structure determination from unindexed data. An automatic Rietveld refinement, a DFT-D geometry optimization and a user-controlled Rietveld refinement complete the solution process. Four crystallographically different solutions, all worthy of being published, are obtained thus making uncertain the principle of . . .

 



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