International
Tables for
Crystallography
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, pp. 276-277

Section 3.4.4.2.1. N-TREOR09 (Altomare et al., 2009[link])

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:  angela.altomare@ic.cnr.it

3.4.4.2.1. N-TREOR09 (Altomare et al., 2009[link])

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Implemented in the EXPO program (Altomare et al., 2013[link]) to perform the powder pattern indexing step, N-TREOR09 is an update of N-TREOR (Altomare et al., 2000[link]), which in turn is an evolution of TREOR90, and preserves the main strategies with some changes introduced to make the program more exhaustive and powerful. In particular:

  • (a) If the default indexing process fails, the unit-cell search is automatically repeated by changing some default choices, e.g., increasing the tolerance value on the observed d values. If still no solution is obtained, the maximum (hkl) Miller indices assigned to the orthorhombic or monoclinic base lines are increased and the tolerance limits of the default values are halved in order to avoid the generation of wrong large unit cells.

  • (b) At the end of the first run, whatever the obtained results, a possible 2θ zero-position shift is taken into account: the indexing process starts again by applying positive and negative 2θ zero-position shifts to the original peak search result.

  • (c) An exhaustive triclinic search is performed. The dominant-zone tests that are usually carried out for the monoclinic system have been extended to include the triclinic case.

  • (d) A new figure of merit, WRIP20, more powerful than the classical M20, is used. It is calculated when more than one possible cell is found and takes into account the M20 value, the full experimental pattern, the degree of reflection overlap, the systematically absent reflections and the number of unindexed lines (see Section 3.4.2.1[link]).

This program is also able to index powder patterns from small proteins: see Example 4[link] in Section 3.4.4.6.2[link].

References

Altomare, A., Campi, G., Cuocci, C., Eriksson, L., Giacovazzo, C., Moliterni, A., Rizzi, R. & Werner, P.-E. (2009). Advances in powder diffraction pattern indexing: N-TREOR09. J. Appl. Cryst. 42, 768–775.Google Scholar
Altomare, A., Cuocci, C., Giacovazzo, C., Moliterni, A., Rizzi, R., Corriero, N. & Falcicchio, A. (2013). EXPO2013: a kit of tools for phasing crystal structures from powder data. J. Appl. Cryst. 46, 1231–1235.Google Scholar
Altomare, A., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Rizzi, R. & Werner, P.-E. (2000). New techniques for indexing: N-TREOR in EXPO. J. Appl. Cryst. 33, 1180–1186.Google Scholar








































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