An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data

被引：6
|
作者：
Habershon, S
Cheung, EY
Harris, KDM
Johnston, RL [1 ]
机构：
[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England
[2] Cardiff Univ, Sch Chem, Cardiff CF10 3TB, S Glam, Wales
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 390卷 / 4-6期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1016/j.cplett.2004.04.031
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A method for calculation of the whole-profile powder diffraction R-factor R-wp, adapted specifically for use in direct-space structure solution, is shown to be faster by a factor of approximately 20 than standard methods for calculating R-wp. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：394 / 398
页数：5
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