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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/1951

Title: Third structure determination by powder diffractometry round robin (SDPDRR-3).
Authors: Le Bail, A
Cranswick, LMD
Adil, K
Altomare, A
Avdeev, M
Cerny, R
Cuocci, C
Giacovazzo, C
Halasz, I
Lapidus, SH
Louwen, JN
Moliterni, A
Palatinus, L
Rizzi, R
Schilder, EC
Stephens, PW
Stone, KH
van Mechelen, J
Keywords: Diffraction
Crystal Structure
Powders
Computer Codes
Data
Calcium
Issue Date: Sep-2009
Publisher: JCPDS - International Centre for Diffraction Data
Citation: Le Bail, A., Cranswick, L. M. D., Adil, K., Altomare, A., Avdeev, M., Cerny, R., et al. (2009). Third structure determination by powder diffractometry round robin (SDPDRR-3). Powder Diffraction, 24(3), 254-262.
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 I 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. © 2009, JCPDS - International Centre for Diffraction Data
URI: http://dx.doi.org/10.1154/1.3200881
http://apo.ansto.gov.au/dspace/handle/10238/1951
ISSN: 0885-7156
Appears in Collections:Journal Articles

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