Tables for
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.4, p. 280

Section 3.4.5. Conclusion

A. Altomare,a* C. Cuocci,a A. Moliternia and R. Rizzia

aInstitute of Crystallography – CNR, Via Amendola 122/o, Bari, I-70126, Italy
Correspondence e-mail:

3.4.5. Conclusion

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Indexing a powder diffraction pattern is sometimes described as a `gateway technology', because the determination of the cell parameters is so fundamental: if no cell has been identified the execution of the subsequent steps of the structure solution process is impossible, and if a wrong cell has been used the correct solution is unreachable. Therefore extremely close attention must be paid to the indexing step of the process. From the early 1970s, the increasing interest in powder pattern indexing and the progress seen, in terms of both methods and algorithms, have strongly contributed to opening the door to modern applications of powder diffraction techniques. The availability of a quite large number of software packages, based on different indexing strategies, enables the scientist interested in solving crystal structures to switch from one program to another when the first fails, so increasing the possibility of success. In some cases indexing is still a challenging process. Good-quality data are necessary and careful inspection of each indexing step, in particular in the selection of the experimental peak positions to be used, is advisable.

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