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Re: [sdpd] Indexing Problem

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      <p>Am 1/30/2011 12:25 PM, schrieb alireza:<br>
&gt;<br>
&gt;<br>
&gt; I want to determine the crystal structure of small organic compound <br>
&gt; form powder diffraction data which has been collected by STOE <br>
&gt; diffractometer. In fact, I use DICVOL, ITO, TREOR, and MCMaille <br>
&gt; program and the results of Dicvol and MacMaille indicated to <br>
&gt; Monoclinic system with a=10.78, b=11.30, c=17.68 and beta=119.40 <br>
&gt; M(18)=11 F(18)=20 parameters. When I use this cell parameters in the <br>
&gt; solution stage with FOX software and choose the P2/c space group (Le <br>
&gt; Bail fit 17% Rwp), in the optimization process, the low angle of <br>
&gt; pattern match well until 25 degree(2theta) but the higher angle which <br>
&gt; contain two major peaks with highest intensities have the very low <br>
&gt; intensity in the Bragg reflection related to these peaks.<br>
&gt;<br>
I my experience a multitude of different causes can result in this kind <br>
of problems. Most probably the correct space group is not P2/c, but Pc - <br>
same extinctions, same LeBail fit, but more common in organic crystals. <br>
Also, these unexplained peaks could be from a different phase. Traces of <br>
salt - NaCl, KCl - are surprisingly often overlooked.<br>
<br>
-- <br>
***********************************************************************<br>
Daniel M. Többens                                Tel.: &#43;43 512 507-5532<br>
Institut für Mineralogie und Petrographie        Fax : &#43;43 512 507-2926<br>
Universität Innsbruck<br>
Innrain 52, Bruno-Sander-Haus<br>
A-6020 Innsbruck, Österreich<br>
***********************************************************************<br>
<br>
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