<!DOCTYPE html>
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Sveiki,<br>
</p>
<p>Nusiunčiau tokį laišką autoriams (straipsnyje minimos Prūsų mėlio
analogų struktūros). Įdomu, ką atsakys :)<br>
</p>
<div class="moz-forward-container">Iki,</div>
<div class="moz-forward-container">Saulius<br>
</div>
<div class="moz-forward-container"><br>
-------- Forwarded Message --------
<table cellpadding="0" cellspacing="0" border="0"
class="moz-email-headers-table">
<tbody>
<tr>
<th valign="BASELINE" align="RIGHT" nowrap="nowrap">Subject:
</th>
<td>Coordinates of the crystal structures from you recent
paper?</td>
</tr>
<tr>
<th valign="BASELINE" align="RIGHT" nowrap="nowrap">Date: </th>
<td>Fri, 3 Oct 2025 13:28:39 +0300</td>
</tr>
<tr>
<th valign="BASELINE" align="RIGHT" nowrap="nowrap">From: </th>
<td>Saulius Gražulis <a class="moz-txt-link-rfc2396E" href="mailto:grazulis@ibt.lt"><grazulis@ibt.lt></a></td>
</tr>
<tr>
<th valign="BASELINE" align="RIGHT" nowrap="nowrap">To: </th>
<td><a class="moz-txt-link-abbreviated" href="mailto:rentschl@uni-mainz.de">rentschl@uni-mainz.de</a></td>
</tr>
<tr>
<th valign="BASELINE" align="RIGHT" nowrap="nowrap">CC: </th>
<td>Saulius Gražulis <a class="moz-txt-link-rfc2396E" href="mailto:grazulis@ibt.lt"><grazulis@ibt.lt></a></td>
</tr>
</tbody>
</table>
<br>
<br>
Dear Eva,<br>
<br>
I'm writing to you regarding your recent paper in ACS Omega on
switchable Valence States in Dinuclear Cobalt Complexes [1].<br>
<br>
I'm currently working on several computational materials science
projects, and we would like to use our pipelines to compute ion
diffusion coefficients for the crystal structures that you
published in your paper [1]. Unfortunately, the data you report
are deposited to CCDC (CCDC 2444030−37), and the closed license of
their CSD database precludes us from publishing our results and
reproducible workflows openly.<br>
<br>
May I kindly ask you to send me the CIFs for those published
structures, so that we can deposit them to the COD and use as
original data in our calculations? Also, may I invite you (and
your colleagues :) to deposit these and other datasets from your
publications, which would be of enormous interest to us and to
crystallographic community, to the Crystallography Open Database
[2] – there is a Web-based deposition interface that you or your
colleagues could use [3].<br>
<br>
Sincerely yours,<br>
Saulius<br>
<br>
Refs.:<br>
<br>
[1] Hieke, T. W.; Sundaresan, S.; Carrella, L. M. &
Rentschler, E. (2025) Switchable valence states in dinuclear
cobalt complexes: the role of halogenated catecholates and
counterions. ACS omega 10(27), 29888—29898. DOI:
<a class="moz-txt-link-freetext" href="https://doi.org/10.1021/acsomega.5c05045">https://doi.org/10.1021/acsomega.5c05045</a><br>
<br>
[2] COD Developer team (2025) Crystallography Open Database (COD)
[Crystallographic database]. <a class="moz-txt-link-freetext" href="https://www.crystallography.net/">https://www.crystallography.net/</a><br>
<br>
[3] COD Developer team (2025) Crystallography Open Database (COD),
data deposition interface [Web application].
<a class="moz-txt-link-freetext" href="https://www.crystallography.net/cod/initiate_deposition.php">https://www.crystallography.net/cod/initiate_deposition.php</a><br>
<br>
<pre class="moz-signature">--
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
mobile: (+370-684)-49802, (+370-614)-36366
<pre class="moz-signature">--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
</pre></pre>
</div>
<br />--
<br />This message has been scanned for viruses and
<br />dangerous content by
<a href="http://www.mailscanner.info/"><b>MailScanner</b></a>, and is
<br />believed to be clean.
</body>
</html>