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<div class="moz-cite-prefix">Dear Antanas, <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Many thanks for your advise for sorting
out my problem. <br>
</div>
<div class="moz-cite-prefix">I managed to deposite with the code of
suboptional as you suggested (it is once rejected, probably
_cod_suboptimal_structure was automatically deleted? In the edit
section, I added the code again and finally accepted) , and
successfully allocated as entries 1566716.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Thank you again for your kind advise,
and appreciate for your effort to manage this great database!<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best regards,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Komatsu<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Antanas Vaitkus wrote on 2022/03/25
21:16:<br>
</div>
<blockquote type="cite"
cite="mid:CALHYoX5x04Aeb6Z54aecLjSCLMNndMjwo-EoBEQ+-2-eueGF+A@mail.gmail.com">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">kom@eqchem.s.u-tokyo.ac.jp</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote">
<div>
<p>Dear COD developer team, <br>
</p>
<p>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>
</p>
<p>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>
</p>
<p>Could you let me know how this should be resolved?</p>
<p>Thank you so much for your effort to manage this issue in
advance. <br>
</p>
<p><br>
</p>
<p>Best regards,</p>
<p><br>
</p>
<p>Kazuki Komatsu, Ph.D.<br>
</p>
<p>Associate Prof. <br>
Graduate School of Science, The University of Tokyo<br>
</p>
<p><br>
</p>
<br>
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<br>
<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>
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