<div dir="ltr"><div>Dear Kazuki Komatsu,<br><br></div><div>You very correctly identified that the issue arose due to the fact that both models were derived from the same data and are therefore very similar. In the COD we handle such situations by declaring one of the structures as optimal and the rest of them (in case there is more than one alternative model) as suboptimal. The optimal structure is mainly chosen based on the R factor.<br><br></div><div>In your specific case the problem could be circumvented by adding the following extra line to the CIF file that you are trying to deposit:<br><br>_cod_suboptimal_structure yes<br><br></div><div>This simply declares that the deposited structure is suboptimal and therefore can match a similar structure that is already in the COD. After your deposition, we will further investigate the structure to evaluate if it is actually suboptimal or optimal in regards to the existing COD structure and update the relationships accordingly. After this, the relationship will also become visible on the COD website. See COD entry 2100860 [1] for an example of how this looks (entry is marked as a suboptimal structure of COD entry 2100858).</div><div><br></div><div>Could you please try the suggested approach and let me know if it was successful?<br></div><div><br>[1] <a href="https://www.crystallography.net/cod/2100860.html">https://www.crystallography.net/cod/2100860.html</a><br><br></div><div>Sincerely,<br></div><div>Antanas<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 21 Mar 2022 at 08:31, Kazuki Komatsu <<a href="mailto:kom@eqchem.s.u-tokyo.ac.jp">kom@eqchem.s.u-tokyo.ac.jp</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p><font face="Helvetica, Arial, sans-serif">Dear COD developer
team, <br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">I recently try to
deposit the attached cif file to the COD. It is validated, but
can not be allocated as a new entry due to the duplication to
the previously deposited item 1538611. <br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">The previous entry is
the same compound, based on the same data from the same
publication, but refined as a different structure model, so that
they should be separately regarded. <br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">Could you let me know
how this should be resolved?</font></p>
<p><font face="Helvetica, Arial, sans-serif">Thank you so much for
your effort to manage this issue in advance. <br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif"><br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">Best regards,</font></p>
<p><font face="Helvetica, Arial, sans-serif"><br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">Kazuki Komatsu, Ph.D.<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">Associate Prof. <br>
Graduate School of Science, The University of Tokyo<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif"></font><br>
</p>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div>Antanas Vaitkus,<br></div>Vilnius University,<br>Life Sciences Center,<br>Institute of Biotechnology,<br><span><span><span>room C521, </span></span></span>Saulėtekio al. 7,<br>LT-10257 Vilnius, Lithuania<br></div><div><div><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br><br></div></div></div></div></div></div></div></div></div></div></div>
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