New techniques for indexing:: N-TREOR in EXPO

被引：173

作者：

Altomare, A

Giacovazzo, C

Guagliardi, A

Moliterni, AGG

Rizzi, R

Werner, PE

机构：

[1] Univ Bari, Dipartimento Geomineral, IRMEC, I-70125 Bari, Italy

[2] Stockholm Univ, Dept Struct Chem, Arrhenius Lab, S-10691 Stockholm, Sweden

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2000年 / 33卷

关键词：

D O I：

10.1107/S0021889800006427

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Indexing of a powder diffraction pattern is still a critical point in procedures aiming at solving crystal structures from powder data. New code has been associated to the program TREOR90 in order to define an efficient peak search procedure, to modify the crystallographic decisions coded into TREOR90 to make it more exhaustive, to refine the selected unit cell automatically, and to make the entire procedure user friendly, via a graphical interface. The new program, called N-TREOR, has been integrated into the package EXPO to create a suite of programs able to provide a structural model from the analysis of the experimental pattern. N-TREOR is also available as a stand-alone program.

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页码：1180 / 1186

页数：7

相关论文

共 52 条

[21] 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

[22] THE SYNTHESIS AND STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA OF LAMO5O8 A NEW OXOMOLYBDATE CONTAINING MO10 CLUSTERS [J].

HIBBLE, SJ ;

CHEETHAM, AK ;

BOGLE, ARL ;

WAKERLEY, HR ;

COX, DE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (10) :3295-3296

[23]

HUANG TC, 1975, APPL PHYS LETT, V27, P123, DOI 10.1063/1.88404

[24] PRECISION PEAK DETERMINATION IN X-RAY-POWDER DIFFRACTION [J].

HUANG, TC .

AUSTRALIAN JOURNAL OF PHYSICS, 1988, 41 (02) :201-212

[25] THE CRYSTAL-STRUCTURE OF CBRF3 BY HIGH-RESOLUTION POWDER NEUTRON-DIFFRACTION [J].

JOUANNEAUX, A ;

FITCH, AN ;

COCKCROFT, JK .

MOLECULAR PHYSICS, 1992, 77 (01) :45-50

[26]

JOUANNEAUX A, 1991, EUR J SOL STATE INOR, V28, P755

[27]

JOUANNEAUX A, 1991, EUR J SOL STATE INOR, V28, P683

[28] A new approach for indexing powder diffraction data based on whole-profile fitting and global optimization using a genetic algorithm [J].

Kariuki, BM ;

Belmonte, SA ;

McMahon, MI ;

Johnston, RL ;

Harris, KDM ;

Nelmes, RJ .

JOURNAL OF SYNCHROTRON RADIATION, 1999, 6 :87-92

[29] The application of a genetic algorithm for solving crystal structures from powder diffraction data [J].

Kariuki, BM ;

Serrano-Gonzalez, H ;

Johnston, RL ;

Harris, KDM .

CHEMICAL PHYSICS LETTERS, 1997, 280 (3-4) :189-195

[30] Crystal structure of anilinium pentamolybdate from powder diffraction data. The solution of the crystal structure by direct methods package POWSIM [J].

Lasocha, W ;

Schenk, H .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1997, 30 :909-913

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