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<div class="moz-cite-prefix">Dear Fatemeh,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2023-03-13 12:33, Fatemeh Oshani
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACLVaPJEhG7KGnYnGDQ9dXay7x11iFbB5=YzfApxMiQJucxp2Q@mail.gmail.com">
<div>Thanks for your guidance. I want to deposit my data for COD
and provide the number ID for submission to the journal. I don't
know how to write Cif data. </div>
</blockquote>
<p>In order to deposit the data to the COD, a structure with new coordinates must be solved. From your e-mail I have impression that you use powder diffraction to characterise your samples. In that case, using e.g. Le Bail method [1] and/or Rietveld refinement [2] can yield atomic coordinates of your material. Programs like GSAS [3,4] can help with this and they write out CIFs of appropriate structure. The IUCr has several textbooks on powder diffractometry [5,6].
</p>
<blockquote type="cite"
cite="mid:CACLVaPJEhG7KGnYnGDQ9dXay7x11iFbB5=YzfApxMiQJucxp2Q@mail.gmail.com">
<div>The COD ID of the peaks in the sample was found, and the CIF
of the identified material was deposited, but it was incorrect. </div>
<div>I need assistance with depositing data into COD. <br>
</div>
</blockquote>
<p>Just identifying a material is not enough to deposit data to the COD; you need to solve a new structure for the data to be eligible for COD.</p>
<p>If you have just run a diffractogram recording an identified material, and this materail contains know structures from the COD, you can not deposit these data to COD. If you need and ID for your publication, I suggest using Zenodo (<a class="moz-txt-link-freetext" href="https://zenodo.org/">https://zenodo.org/</a>), Data Dryad (<a class="moz-txt-link-freetext" href="https://datadryad.org/stash">https://datadryad.org/stash</a>) of FigShare (<a class="moz-txt-link-freetext" href="https://figshare.com/">https://figshare.com/</a>) to deposit your data files.</p>
<p>Hope this helps,
Saulius
</p>
<p>Refs.:</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Le_Bail_method">https://en.wikipedia.org/wiki/Le_Bail_method</a> [accessed 2023-03-14T10:10+02:00]</p>
<p>[2] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Rietveld_refinement">https://en.wikipedia.org/wiki/Rietveld_refinement</a> [accessed 2023-03-14T10:11+02:00]</p>
<p>[3] <a class="moz-txt-link-freetext" href="https://www.ncnr.nist.gov/xtal/software/gsas.html">https://www.ncnr.nist.gov/xtal/software/gsas.html</a> [accessed 2023-03-14T10:14+02:00]
</p>
<p>[4] <a class="moz-txt-link-freetext" href="https://subversion.xray.aps.anl.gov/trac/pyGSAS">https://subversion.xray.aps.anl.gov/trac/pyGSAS</a> [accessed 2023-03-14T10:13+02:00]</p>
<p>[5] Young, R. A. The Rietveld Method. IUCr; Oxford University Press, 1995, ISBN: 0198559127, URL: <a class="moz-txt-link-freetext" href="https://www.worldcat.org/search?q=bn:0198559127">https://www.worldcat.org/search?q=bn:0198559127</a></p>
<p>[6] David, W. I. F.; Shankland, K.; McCusker, L. B. & Baerlocher, C. Structure Determination from Powder Diffraction Data. Oxford University Press, 2002, ISBN: 0198500912, URL: <a class="moz-txt-link-freetext" href="https://www.worldcat.org/search?q=bn:0198500912">https://www.worldcat.org/search?q=bn:0198500912</a>
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<pre class="moz-signature" cols="72">--
Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366
</pre>
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