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Re: [sdpd] model based structure refinement
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<p>in the article <br>
"TRENDS IN STRUCTURE DETERMINATION BY POWDER DIFFRACTOMETRY" by Armel Le Bail, the two different statigies of SDPD are given.<br>
1st one is <br>
1. indexing<br>
2. structure factor extraction<br>
3. structure factor selection, treatment of overlapping reflections<br>
4. solving the structure by direct or patterson methods<br>
5. strcture completion<br>
6. final rietveld refinment<br>
2nd is<br>
1. model building, locating fragments of known or guessed geometery<br>
2. structure completion<br>
3. final rietveld refinment<br>
are there some other stategies for SDPD?<br>
<br>
<br>
____________<wbr>_________<wbr>_________<wbr>__<br>
From: Armel Le Bail <<a href="mailto:armel.le_bail%40univ-lemans.fr";>armel.le_bail...@<wbr>univ-lemans.<wbr>fr</a>><br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a><br>
Sent: Wednesday, August 26, 2009 2:14:51 AM<br>
Subject: Re: [sdpd] model based structure refinement<br>
<br>
<br>
<br>
>"by knowing the exact lattice parameters and space group of sample, i <br>
>should first extract the structure factors by FULLPROF and obtain the <br>
>output files of SHELX format(.hkl and .ins files).After that i should <br>
>solve the structure by SHELXS and refine the sturucture by SHELXL using WinGX "<br>
<br>
This is not necessary for a "model-based structure refinement."<br>
<br>
Your description gives one of the various possibilities for attempting<br>
a SDPD, this is quite different (a refinement is the last step of the SDPD).<br>
<br>
Best<br>
Armel<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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