New procedure to obtain Bragg-reflection intensities from FULLPROF suite for powder crystal-structure determination using GEST and PECKCRYST programs

被引：2

作者：

Feng, Zhen Jie ^{[1
]}

Zheng, Yong Lei ^{[1
]}

Su, Yu Ling ^{[1
]}

Shao, Biao ^{[1
]}

Li, Ming Tao ^{[1
]}

Cao, Shi Xun ^{[1
]}

Zhang, Jin Gang ^{[1
]}

机构：

[1] Shanghai Univ, Dept Phys, Shanghai, Peoples R China

来源：

POWDER DIFFRACTION | 2010年 / 25卷 / 04期

基金：

中国国家自然科学基金;

关键词：

GEST; PECKCRYST; crystal structure; SDPD; powder diffraction; GENETIC ALGORITHM; DIFFRACTION DATA;

D O I：

10.1154/1.3501976

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

A useful procedure is described to rapidly obtain Bragg-reflection intensities from the FULLPROF suite, and the Bragg intensities can then be input into the GEST and the PECKCRYST programs for crystal-structure determination of small molecules. An example on using the new procedure for the structure determination from powder diffraction determination of hydrochlorothiazide (C7H8CIN3O4S2) is presented, and the powder-structure results obtained by the PECKCRYST program are in good agreement with previously reported single-crystal results. (C) 2010 International Centre for Diffraction Data. [DOI: 10.1154/1.3501976]

引用

收藏

页码：374 / 376

页数：3

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