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Re: [sdpd] calibration problems with Silicon+gsas
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<p>--- On Tue, 10/6/08, Lujun...@EKM <<a href="mailto:jun.lu%40physik.uni-augsburg.de";>jun.lu...@physik.<wbr>uni-augsburg.<wbr>de</a>> wrote:<br>
> In particular, the most important question for<br>
> me is whether our STADI-P device suitable for refinement<br>
> experiments or not.<br>
<br>
STOE STADI-P devices are very well capable of giving excellent data. We have solved and refined over 30 crystal structures of small organic molecules (most of them organic pigments) from powder data collected on STOE STADI-P devices; some powder patterns were more than 5 years old when we solved the crystal structure. The crystals are often plates or needles, highly insoluble (so they precipitate as fine powders) and sometimes we were able to use the samples of the technical products straight from the production plant.<br>
<br>
One of these crystal structures was recently published in Z. Krist.:<br>
<br>
<a href="http://www.atypon-link.com/OLD/doi/abs/10.1524/zkri.2007.222.12.713";>http://www.atypon-<wbr>link.com/<wbr>OLD/doi/abs/<wbr>10.1524/zkri.<wbr>2007.222.<wbr>12.713</a><br>
<br>
It is a molecule with formula C25H21N7O5, space group P21/c, Z' = 1, data measured out to 60 degrees two theta (monochromated Cu K alpha). The crystal structure refined, in a Rietveld refinement (all atomic coordinates refined freely, with restraints on all bond lengths, valence angles and planarity of aromatic systems), without preferred orientation, with TOPAS-Academic 4.0, to chi^2 = 1.18, Rwp = 1.53, Rp = 1.18 (without background subtraction)<wbr>, Rwp = 4.24, Rp = 4.72 (after background subtraction)<wbr>. After Rietveld refinement, all bond lengths and valence angles were within 3 standard deviations of single-crystal values (as determined with the CCDC program Mogul).<br>
<br>
We use a curved Ge(111) monochromator (CuKα1 radiation) and a linear position-sensitive detector. Our patterns are generally measured between foils, but for the sample referred to above that gave too much preferred orientation and we had to switch to a capillary. That particular pattern was measured by Dr M. Ermrich. I see you are in Germany: you could send a sample to him to see if it is something in your sample:<br>
<br>
<a href="http://www.roentgenlabor-ermrich.de/";>http://www.roentgen<wbr>labor-ermrich.<wbr>de/</a><br>
<br>
Best wishes,<br>
-- <br>
Dr Jacco van de Streek<br>
Scientist<br>
Avant-garde Materials Simulation<br>
Freiburg im Breisgau, Germany<br>
<br>
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