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Re:[sdpd] Re: whether the structure model is right or not for Rietveld refinement?

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      <p><br>
The files can be downloaded there :<br>
<a href="http://www.cristal.org/temp/for-help.zip";>http://www.cristal.org/temp/for-help.zip</a><br>
<br>
Well, with 2-theta max = 30°, Cu K-alpha,<br>
94 independent atoms, some treated with<br>
anisotropic thermal factors, I would say<br>
that you can't do seriously any Rietveld<br>
refinement.<br>
<br>
Now, is the model correct before refinement ?<br>
You will have the answer if you try the refinement...<br>
But your data need another 2-theta max, at least,<br>
and convert you thermal factors to isotropic,<br>
first refine only the scale factor, etc, etc.<br>
<br>
If you do not change that 2-theta max, then ask<br>
Harry Potter ;-).<br>
<br>
Armel<br>
<br>
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