A method for automated determination of the crystal structures from X-ray powder diffraction data

被引：0
|
作者：
D. W. M. Hofmann
L. N. Kuleshova
机构：
[1] University of Frankfurt am Main,Nesmeyanov Institute of Organoelement Compounds
[2] Russian Academy of Sciences,undefined
来源：
Crystallography Reports | 2006年 / 51卷
关键词：
61.66.Hq;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
An algorithm is proposed for determining the crystal structure of compounds. In the framework of this algorithm, X-ray powder diffraction patterns are compared using a new similarity index. Unlike the indices traditionally employed in X-ray powder diffraction analysis, the new similarity index can be applied even in the case of overlapping peaks and large differences in unit cell parameters. The capabilities of the proposed procedure are demonstrated by solving the crystal structures of a number of organic pigments (PY111, PR181, Me-PR170).
引用
收藏
页码：419 / 427
页数：8
相关论文
共 50 条
  • [1] A method for automated determination of the crystal structures from X-ray powder diffraction data
    Hofmann, D. W. M.
    Kuleshova, L. N.
    CRYSTALLOGRAPHY REPORTS, 2006, 51 (03) : 419 - 427
  • [2] Crystal structure determination from X-ray powder diffraction data
    Tremayne, Maryjane
    ENGINEERING OF CRYSTALLINE MATERIALS PROPERTIES: STATE OF THE ART IN MODELING, DESIGN AND APPLICATIONS, 2008, : 477 - 493
  • [3] Unknown crystal structure determination from X-ray powder diffraction data
    施颖
    梁敬魁
    刘泉林
    陈小龙
    ScienceinChina,SerA., 1998, Ser.A.1998 (02) : 191 - 197
  • [4] Unknown crystal structure determination from X-ray powder diffraction data
    Shi, Y
    Liang, JK
    Liu, QL
    Chen, XL
    SCIENCE IN CHINA SERIES A-MATHEMATICS PHYSICS ASTRONOMY, 1998, 41 (02): : 191 - 197
  • [5] The limits to the determination of crystal structure from powder X-ray diffraction data
    Solans, X
    EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2, 2001, 378-3 : 80 - 85
  • [6] The limits to the determination of crystal structure from powder X-ray diffraction data
    Solans, X
    ANALES DE QUIMICA-INTERNATIONAL EDITION, 1998, 94 (06): : 406 - 409
  • [7] Unknown crystal structure determination from X-ray powder diffraction data
    Ying Shi
    Jingkui Liang
    Quanlin Liu
    Xiaolong Chen
    Science in China Series A: Mathematics, 1998, 41 : 191 - 197
  • [8] Unknown crystal structure determination from X-ray powder diffraction data
    施颖
    梁敬魁
    刘泉林
    陈小龙
    Science China Mathematics, 1998, (02) : 191 - 197
  • [9] CRYSTAL STRUCTURES FROM X-RAY POWDER DATA
    Lasocha, W.
    Rafalska-Lasocha, A.
    Michalec, M.
    Boryczka, S.
    Schenk, H.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1999, 55 : 160 - 160
  • [10] The Determination of Crystal Structure of Anorthoclase by X-ray Powder Diffraction Method
    西门露露
    金泽明
    束今赋
    岩石矿物学杂志, 1989, (03) : 268 - 277
12345