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

Published online by Cambridge University Press:  29 February 2012

Zhen Jie Feng ,
Yong Lei Zheng ,
Yu Ling Su ,
Biao Shao ,
Ming Tao Li ,
Shi Xun Cao  and
Jin Cang Zhang
Zhen Jie Feng*
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
Yong Lei Zheng
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
Yu Ling Su
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
Biao Shao
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
Ming Tao Li
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
Shi Xun Cao
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
Jin Cang Zhang
Affiliation:
Department of Physics, Shanghai University, Shanghai, People’s Republic of China
*
a)Author to whom correspondence should be addressed. Electronic mail: fengzhenjie@shu.edu.cn
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Abstract

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 (C7H8ClN3O4S2) is presented, and the powder-structure results obtained by the PECKCRYST program are in good agreement with previously reported single-crystal results.

Keywords

GESTPECKCRYSTcrystal structureSDPDpowder diffraction
Type
Computer Program
Information
Powder Diffraction , Volume 25 , Issue 4 , December 2010 , pp. 374 - 376
Copyright
Copyright © Cambridge University Press 2010

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