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Third structure determination by powder diffractometry round robin (SDPDRR-3)

  • A. Le Bail (a1), L. M. D. Cranswick (a2), K. Adil (a1), A. Altomare (a3), M. Avdeev (a4), R. Cerny (a5), C. Cuocci (a3), C. Giacovazzo (a3), I. Halasz (a6), S. H. Lapidus (a7), J. N. Louwen (a8), A. Moliterni (a3), L. Palatinus (a9), R. Rizzi (a3), E. C. Schilder (a8), P. W. Stephens (a7), K. H. Stone (a7) and J. van Mechelen (a10)...
Abstract

The results from a third structure determination by powder diffractometry (SDPD) round robin are discussed. From the 175 potential participants having downloaded the powder data, nine sent a total of 12 solutions (8 and 4 for samples 1 and 2, respectively, a tetrahydrated calcium tartrate and a lanthanum tungstate). Participants used seven different computer programs for structure solution (ESPOIR, EXPO, FOX, PSSP, SHELXS, SUPERFLIP, and TOPAS), applying Patterson, direct methods, direct space methods, and charge flipping approach. It is concluded that solving a structure from powder data remains a challenge, at least one order of magnitude more difficult than solving a problem with similar complexity from single-crystal data. Nevertheless, a few more steps in the direction of increasing the SDPD rate of success were accomplished since the two previous round robins: this time, not only the computer program developers were successful but also some users. No result was obtained from crystal structure prediction experts.

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a)Author to whom correspondence should be addressed. Electronic mail: armel.le_bail@univ-lemans.fr
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Powder Diffraction
  • ISSN: 0885-7156
  • EISSN: 1945-7413
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