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

作者：Feng, Zhen Jie^*; Zheng, Yong Lei; Su, Yu Ling; Shao, Biao; Li, Ming Tao; Cao, Shi Xun; Zhang, Jin Gang

来源：Powder Diffraction, 2010, 25(4): 374-376.

DOI：10.1154/1.3501976

• GEST
• PECKCRYST
• crystal structure
• SDPD
• powder diffraction

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.

• 出版日期2010-12
• 单位上海大学