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

Published online by Cambridge University Press:  29 February 2012

A. Le Bail ,
L. M. D. Cranswick ,
K. Adil ,
A. Altomare ,
M. Avdeev ,
R. Cerny ,
C. Cuocci ,
C. Giacovazzo ,
I. Halasz  and
S. H. Lapidus
...Show all authors
A. Le Bail*
Affiliation:
Laboratoire des Oxydes et Fluorures, Université du Maine, CNRS UMR 6010, Av. O. Messiaen, 72085 Le Mans, France
L. M. D. Cranswick
Affiliation:
Chalk River Laboratories, Canadian Neutron Beam Centre, National Research Council Canada, Building 459, Chalk River, Ontario K0J 1J0, Canada
K. Adil
Affiliation:
Laboratoire des Oxydes et Fluorures, Université du Maine, CNRS UMR 6010, Av. O. Messiaen, 72085 Le Mans, France
A. Altomare
Affiliation:
Istituto di Cristallografia, CNR, Via G. Amendola, 122/o, 70126 Bari, Italy
M. Avdeev
Affiliation:
Bragg Institute, Australian Nuclear Science and Technology Organisation, Building 87, PMB 1, Menai, New South Wales 2234, Australia
R. Cerny
Affiliation:
Laboratoire de Cristallographie, 24, quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland
C. Cuocci
Affiliation:
Istituto di Cristallografia, CNR, Via G. Amendola, 122/o, 70126 Bari, Italy
C. Giacovazzo
Affiliation:
Istituto di Cristallografia, CNR, Via G. Amendola, 122/o, 70126 Bari, Italy
I. Halasz
Affiliation:
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, 10000 Zagreb, Croatia
S. H. Lapidus
Affiliation:
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800, USA
J. N. Louwen
Affiliation:
Research Center Catalysts, Albemarle Corporation, P.O. Box 37650, 1030 BE Amsterdam, The Netherlands
A. Moliterni
Affiliation:
Istituto di Cristallografia, CNR, Via G. Amendola, 122/o, 70126 Bari, Italy
L. Palatinus
Affiliation:
Laboratoire de Cristallographie, Le Cubotron, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
R. Rizzi
Affiliation:
Istituto di Cristallografia, CNR, Via G. Amendola, 122/o, 70126 Bari, Italy
E. C. Schilder
Affiliation:
Research Center Catalysts, Albemarle Corporation, P.O. Box 37650, 1030 BE Amsterdam, The Netherlands
P. W. Stephens
Affiliation:
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800, USA
K. H. Stone
Affiliation:
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800, USA
J. van Mechelen
Affiliation:
Laboratory of Crystallography, University of Amsterdam, Valckenierstraat 65, 1018XE Amsterdam, The Netherlands
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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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.

Keywords

powder diffractioncrystal structure determinationround robinblind test
Type
Crystallography Education
Information
Powder Diffraction , Volume 24 , Issue 3 , September 2009 , pp. 254 - 262
Copyright
Copyright © Cambridge University Press 2009

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