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

Published online by Cambridge University Press:  05 March 2012

Xiurong Hu ,
Ziqin Yuan  and
Guanglie Lu
Xiurong Hu*
Affiliation:
Central Laboratory, Xixi Campus, Zhejiang University, Hangzhou, 3100328 China
Ziqin Yuan
Affiliation:
Central Laboratory, Xixi Campus, Zhejiang University, Hangzhou, 3100328 China
Guanglie Lu
Affiliation:
Central Laboratory, Xixi Campus, Zhejiang University, Hangzhou, 3100328 China
*
a)Electronic mail: [email protected]
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Abstract

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 P21 and two molecules per unit cell). Lattice parameters are: a=8.1615(18) Å, b=9.4191(19) Å, c=6.4728(14) Å, β=93.7307(64)° and V=497.8 Å3 for type II, and a=8.6003(10) Å, b=9.2382(11) Å, c=6.3024(7) Å, β=96.2152(60)° and V=498.5 Å3 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.

Keywords

X-ray powder diffractionchlorothalonilMonte Carlo simulated annealingcrystal structureRietveld refinement
Type
Selected Papers from 2003 Chinese National Symposium on XRD
Information
Powder Diffraction , Volume 19 , Issue 4 , December 2004 , pp. 325 - 328
Copyright
Copyright © Cambridge University Press 2004

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