Determination of crystal structures of polymorphic chlorothalonil using Monte Carlo simulated annealing and Rietveld refinement

被引：4
|
作者：
Hu, XR [1 ]
Yuan, ZQ [1 ]
Lu, GL [1 ]
机构：
[1] Zhejiang Univ, Cent Lab, Hangzhou 3100328, Peoples R China
来源：
POWDER DIFFRACTION | 2004年 / 19卷 / 04期
关键词：
X-ray powder diffraction; chlorothalonil; Monte Carlo simulated annealing; crystal structure; Rietveld refinement;
D O I：
10.1154/1.1825041
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Crystal structures of types II and III chlorothalonil, 2,4,5,6-tetrachloro-1,3-dicyanobenzene, (C8Cl4N2) were solved by applying Monte Carlo simulated annealing techniques to X-ray powder diffraction data and refined using the Rietveld method. Both types of chlorothalonil crystallize in monoclinic symmetry (space group P2(1) and two molecules per unit cell). Lattice parameters are: a=8.1615(18) Angstrom, b=9.4191(19) Angstrom, c=6.4728(14) Angstrom, beta=93.7307(64)degrees and V=497.8 Angstrom(3) for type II, and a=8.6003(10) Angstrom, b=9.2382(11) Angstrom, c=6.3024(7) Angstrom, beta=96.2152(60)degrees and V=498.5 Angstrom(3) for type III. The structures of both types of chlorothalonil are stacked by two coplanar molecular sheets paralleled to the b-axis. The adjacent two paralleled molecules in type II are on the same plane, while those in type III are on two different parallel planes. (C) 2004 International Centre for Diffraction Data.
引用
收藏
页码：325 / 328
页数：4
相关论文
共 50 条
  • [21] APPLICATION OF MONTE-CARLO SIMULATED ANNEALING ON CONFORMATIONAL ANALYSIS
    Qiao Lin DENG Yu Zhen HAN Lu Hua LAI Xiao Jie XU You Qi TANG Institute of Physical Chemistry
    [J]. Chinese Chemical Letters, 1991, (10) : 809 - 812
  • [22] Monte carlo within simulated annealing for integral constrained optimizations
    Casarin, Roberto
    Maillet, Bertrand B.
    Osuntuyi, Anthony
    [J]. ANNALS OF OPERATIONS RESEARCH, 2024, 334 (1-3) : 205 - 240
  • [23] Simulated Annealing Monte Carlo Tree Search for large POMDPs
    Xiong, Kai
    Jiang, Hong
    [J]. 2014 SIXTH INTERNATIONAL CONFERENCE ON INTELLIGENT HUMAN-MACHINE SYSTEMS AND CYBERNETICS (IHMSC), VOL 1, 2014, : 140 - 143
  • [24] Monte carlo within simulated annealing for integral constrained optimizations
    Roberto Casarin
    Bertrand B. Maillet
    Anthony Osuntuyi
    [J]. Annals of Operations Research, 2024, 334 : 205 - 240
  • [25] A NEW PROCEDURE FOR MONTE-CARLO SIMULATED ANNEALING ON PROTEINS
    ZHAO, DQ
    JARDETZKY, O
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 237 - PHYS
  • [26] A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing
    Day, PN
    Pachter, R
    Gordon, MS
    Merrill, GN
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (05): : 2063 - 2073
  • [27] Calculation of protein surface loops using Monte-Carlo simulated annealing simulation
    Liu, ZJ
    Mao, FL
    Li, WZ
    Han, YZ
    Lai, LH
    [J]. JOURNAL OF MOLECULAR MODELING, 2000, 6 (01) : 1 - 8
  • [28] Calculation of Protein Surface Loops Using Monte-Carlo Simulated Annealing Simulation
    Zhijie Liu
    Fenglou Mao
    Weizhong Li
    Yuzhen Han
    Luhua Lai
    [J]. Molecular modeling annual, 2000, 6 : 1 - 8
  • [29] RIETVELD REFINEMENT OF CRYSTAL-STRUCTURES USING POWDER X-RAY-DIFFRACTION DATA
    POST, JE
    BISH, DL
    [J]. REVIEWS IN MINERALOGY, 1989, 20 : 277 - 308
  • [30] DETERMINATION OF 4-CONNECTED FRAMEWORK CRYSTAL-STRUCTURES BY SIMULATED ANNEALING
    DEEM, MW
    NEWSAM, JM
    [J]. NATURE, 1989, 342 (6247) : 260 - 262
12345