An intensity evaluation method:: EVAL-14

被引:1119
作者
Duisenberg, AJM [1 ]
Kroon-Batenburg, LMJ [1 ]
Schreurs, AMM [1 ]
机构
[1] Univ Utrecht, Dept Crystal & Struct Chem, Bijvoet Ctr Biomol Res, Padualaan 8, NL-3584 CH Utrecht, Netherlands
来源
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2003年 / 36卷
关键词
D O I
10.1107/S0021889802022628
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A reflection intensity integration method is presented based upon ab initio calculation of three-dimensional (x, y, omega) reflection boundaries from a few physical crystal and instrument parameters. It is especially useful in challenging circumstances, such as the case of a crystal that is far from spherical, anisotropic mosaicity, alpha(1)alpha(2) peak splitting, interference from close neighbours, twin lattices or satellite reflections, and the case of streaks from modulated structures, all of which may frustrate the customary profile-learning and -fitting procedures. The method, called EVAL-14, has been implemented and extensively tested on a Bruker Nonius KappaCCD diffractometer.
引用
收藏
页码:220 / 229
页数:10
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