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

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dc.contributor.authorLe Bail, Aen_AU
dc.contributor.authorCranswick, LMDen_AU
dc.contributor.authorAdil, Ken_AU
dc.contributor.authorAltomare, Aen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorCerny, Ren_AU
dc.contributor.authorCuocci, Cen_AU
dc.contributor.authorGiacovazzo, Cen_AU
dc.contributor.authorHalasz, Ien_AU
dc.contributor.authorLapidus, SHen_AU
dc.contributor.authorLouwen, JNen_AU
dc.contributor.authorMoliterni, Aen_AU
dc.contributor.authorPalatinus, Len_AU
dc.contributor.authorRizzi, Ren_AU
dc.contributor.authorSchilder, ECen_AU
dc.contributor.authorStephens, PWen_AU
dc.contributor.authorStone, KHen_AU
dc.contributor.authorvan Mechelen, Jen_AU
dc.date.accessioned2009-10-07T05:38:50Zen_AU
dc.date.accessioned2010-04-30T05:04:55Zen_AU
dc.date.available2009-10-07T05:38:50Zen_AU
dc.date.available2010-04-30T05:04:55Zen_AU
dc.date.issued2009-09en_AU
dc.date.statistics2009-09en_AU
dc.description.abstractThe 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 Dataen_AU
dc.identifier.citationLe Bail, A., Cranswick, L. M. D., Adil, K., Altomare, A., Avdeev, M., Cerny, R.,Cuocci, C., Giacovazzo, C., Halasz, I., Lapidus, S. H., Louwen, J. N., Moliterni, A., Palatinus, L., Rizzi, R., Schilder, E. C., Stephens, P. W., Stone, K. H., & van Mechelen, J. (2009). Third structure determination by powder diffractometry round robin (SDPDRR-3). Powder Diffraction, 24(3), 254-262. doi:10.1154/1.3200881en_AU
dc.identifier.govdoc1321en_AU
dc.identifier.issn0885-7156en_AU
dc.identifier.issue3en_AU
dc.identifier.journaltitlePowder Diffractionen_AU
dc.identifier.pagination254-262en_AU
dc.identifier.urihttp://dx.doi.org/10.1154/1.3200881en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1951en_AU
dc.identifier.volume24en_AU
dc.language.isoenen_AU
dc.publisherCambridge University Pressen_AU
dc.subjectDiffractionen_AU
dc.subjectCrystal structureen_AU
dc.subjectPowdersen_AU
dc.subjectComputer codesen_AU
dc.subjectDataen_AU
dc.subjectCalciumen_AU
dc.titleThird structure determination by powder diffractometry round robin (SDPDRR-3)en_AU
dc.typeJournal Articleen_AU
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