Structure solution of molecular crystals from powder diffraction data using Genetic Algorithms: Opportunities in academic and industrial research

被引：3

作者：

Harris, KDM ^{[1
]}

Johnston, RL ^{[1
]}

Kariuki, BM ^{[1
]}

Tedesco, E ^{[1
]}

Turner, GW ^{[1
]}

机构：

[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 | 2001年 / 378-3卷

关键词：

direct-space methods; evolutionary algorithms; structure determination;

D O I：

10.4028/www.scientific.net/MSF.378-381.38

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

When solids can be prepared only as microcrystalline powders and are not suitable for investigation by single crystal diffraction methods, it is necessary to elucidate structural properties directly from powder diffraction data. This article surveys some fundamental and applied aspects of an approach for solving crystal structures from powder diffraction data, in which Genetic Algorithm techniques are used to carry out global optimization (structure solution) on a hypersurface based on the powder profile R-factor. Examples are given to illustrate the application of the Genetic Algorithm technique in the case of molecular crystal structures.

引用

页码：38 / 46

页数：9

共 22 条

[1] Structure of the polymer electrolyte poly(ethylene oxide)(3): LiN(SO2CF3)(2) determined by powder diffraction using a powerful Monte Carlo approach [J].

Andreev, YG ;

Lightfoot, P ;

Bruce, PG .

CHEMICAL COMMUNICATIONS, 1996, (18) :2169-2170

[2]

Calcagno P, 2000, CHEM-EUR J, V6, P2338, DOI 10.1002/1521-3765(20000703)6:13<2338::AID-CHEM2338>3.0.CO

[3]

2-N

[4] SYNCHROTRON X-RAY AND NEUTRON-DIFFRACTION STUDIES IN SOLID-STATE CHEMISTRY [J].

CHEETHAM, AK ;

WILKINSON, AP .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1992, 31 (12) :1557-1570

[5] Routine determination of molecular crystal structures from powder diffraction data [J].

David, WIF ;

Shankland, K ;

Shankland, N .

CHEMICAL COMMUNICATIONS, 1998, (08) :931-932

[6] PowderSolve -: a complete package for crystal structure solution from powder diffraction patterns [J].

Engel, GE ;

Wilke, S ;

König, O ;

Harris, KDM ;

Leusen, FJJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1999, 32 :1169-1179

[7] Crystal structure determination from powder diffraction data [J].

Harris, KDM ;

Tremayne, M .

CHEMISTRY OF MATERIALS, 1996, 8 (11) :2554-2570

[8] CRYSTAL-STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA BY MONTE-CARLO METHODS [J].

HARRIS, KDM ;

TREMAYNE, M ;

LIGHTFOOT, P ;

BRUCE, PG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (08) :3543-3547

[9] The genetic algorithm: Foundations and applications in structure solution from powder diffraction data [J].

Harris, KDM ;

Johnston, RL ;

Kariuki, BM .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1998, 54 :632-645

[10]

HARRIS KDM, 2000, IN PRESS ANGEW CHEM

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