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

A. Le Bail; L. M.D. Cranswick; K. Adil; A. Altomare; M. Avdeev; R. Cerny; C. Cuocci; C. Giacovazzo; I. Halasz; S. H. Lapidus; J. N. Louwen; A. Moliterni; L. Palatinus; R. Rizzi; E. C. Schilder; P. W. Stephens; K. H. Stone; J. Van Mechelen

doi:10.1154/1.3200881

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

A. Le Bail^*, L. M.D. Cranswick, K. Adil, A. Altomare, M. Avdeev, R. Cerny, C. Cuocci, C. Giacovazzo, I. Halasz, S. H. Lapidus, J. N. Louwen, A. Moliterni, L. Palatinus, R. Rizzi, E. C. Schilder, P. W. Stephens, K. H. Stone, J. Van Mechelen

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

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.

Original language	English (US)
Pages (from-to)	254-262
Number of pages	9
Journal	Powder Diffraction
Volume	24
Issue number	3
DOIs	https://doi.org/10.1154/1.3200881
State	Published - 2009
Externally published	Yes

Keywords

Blind test
Crystal structure determination
Powder diffraction
Round robin

ASJC Scopus subject areas

Radiation
General Materials Science
Instrumentation
Condensed Matter Physics

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10.1154/1.3200881

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Le 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. https://doi.org/10.1154/1.3200881

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title = "Third structure determination by powder diffractometry round robin (SDPDRR-3)",

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 = "Blind test, Crystal structure determination, Powder diffraction, Round robin",

author = "{Le Bail}, A. and Cranswick, {L. M.D.} and K. Adil and A. Altomare and M. Avdeev and R. Cerny and C. Cuocci and C. Giacovazzo and I. Halasz and Lapidus, {S. H.} and Louwen, {J. N.} and A. Moliterni and L. Palatinus and R. Rizzi and Schilder, {E. C.} and Stephens, {P. W.} and Stone, {K. H.} and {Van Mechelen}, J.",

year = "2009",

doi = "10.1154/1.3200881",

language = "English (US)",

volume = "24",

pages = "254--262",

journal = "Powder Diffraction",

issn = "0885-7156",

publisher = "International Centre For Diffraction Data",

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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 2009, 'Third structure determination by powder diffractometry round robin (SDPDRR-3)', Powder Diffraction, vol. 24, no. 3, pp. 254-262. https://doi.org/10.1154/1.3200881

TY - JOUR

T1 - Third structure determination by powder diffractometry round robin (SDPDRR-3)

AU - Le Bail, A.

AU - Cranswick, L. M.D.

AU - Adil, K.

AU - Altomare, A.

AU - Avdeev, M.

AU - Cerny, R.

AU - Cuocci, C.

AU - Giacovazzo, C.

AU - Halasz, I.

AU - Lapidus, S. H.

AU - Louwen, J. N.

AU - Moliterni, A.

AU - Palatinus, L.

AU - Rizzi, R.

AU - Schilder, E. C.

AU - Stephens, P. W.

AU - Stone, K. H.

AU - Van Mechelen, J.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

KW - Blind test

KW - Crystal structure determination

KW - Powder diffraction

KW - Round robin

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U2 - 10.1154/1.3200881

DO - 10.1154/1.3200881

M3 - Article

AN - SCOPUS:69549098117

SN - 0885-7156

VL - 24

SP - 254

EP - 262

JO - Powder Diffraction

JF - Powder Diffraction

IS - 3

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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