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Dear Abishek Rawat, Cu+3 is not a frequent oxidation state of Cu therefore the atomic scattering factors are not available in most refinement programs. I suggest you make all atoms neutral Ag, Cu and O. You will get the same response without</div>
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<p dir="ltr">Dear Abishek Rawat,<br>
Cu+3 is not a frequent oxidation state of Cu therefore the atomic scattering factors are not available in most refinement programs.<br>
I suggest you make all atoms neutral Ag, Cu and O. You will get the same response without the error.<br>
You can do this in the input CIF file or in the atoms tab in GSAS II.<br>
Otherwise you will need to find the atomic scattering factor parameters for Cu+3 and input them in GSAS II to obtain an almost non distinguishable result.<br>
Best of luck.<br>
Leo</p>
<br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El jue, 3 de oct de 2024, 20:13, Rawat, Abhishek via GSAS-II <<a href="mailto:gsas-ii@aps.anl.gov">gsas-ii@aps.anl.gov</a>> escribió:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

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Dear Concerned person, Hope this email finds you well. I am using GSAS-II to refine my XRD data. I have an unusual composition which has copper atoms in a +3 oxidation state. GSAS gives an error message when uploading the CIF because of the</div>



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Dear Concerned person, </div>
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Hope this email finds you well.</div>
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I am using GSAS-II to refine my XRD data. I have an unusual composition which has copper atoms in a +3 oxidation state. GSAS gives an error message when uploading the CIF because of the Cu +3 state. Is there any solution to this issue?</div>
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The composition is AgCuO2; copper has been reported in the +3 state by the researchers and in the submitted PXRD database files. How to sort this issue? Your guidance would be much appreciated.</div>
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<span style="font-size:12pt">Thanks and regards</span>
<div style="text-align:left;margin:0px;font-size:12pt">Abhishek Rawat</div>
<div style="text-align:left;margin:0px;font-size:12pt">Graduate Teaching Assistant</div>
<span style="font-size:12pt">Chemistry and Biochemistry- UTA</span> </div>
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