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

  • Zhen Jie Feng (a1), Yong Lei Zheng (a1), Yu Ling Su (a1), Biao Shao (a1), Ming Tao Li (a1), Shi Xun Cao (a1) and Jin Cang Zhang (a1)...

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.

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Corresponding author

a)Author to whom correspondence should be addressed. Electronic mail: fengzhenjie@shu.edu.cn

References

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