[Cod-bugs] Fwd: Coordinates of the crystal structures from you recent paper?

[Saulius Gražulis]

Sveiki,

Nusiunčiau tokį laišką autoriams (straipsnyje minimos Prūsų mėlio 
analogų struktūros). Įdomu, ką atsakys :)

Iki,
Saulius

-------- Forwarded Message --------
Subject: 	Coordinates of the crystal structures from you recent paper?
Date: 	Fri, 3 Oct 2025 13:28:39 +0300
From: 	Saulius Gražulis <grazulis at ibt.lt>
To: 	rentschl at uni-mainz.de
CC: 	Saulius Gražulis <grazulis at ibt.lt>



Dear Eva,

I'm writing to you regarding your recent paper in ACS Omega on 
switchable Valence States in Dinuclear Cobalt Complexes [1].

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.

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].

Sincerely yours,
Saulius

Refs.:

[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: https://doi.org/10.1021/acsomega.5c05045

[2] COD Developer team (2025) Crystallography Open Database (COD) 
[Crystallographic database]. https://www.crystallography.net/

[3] COD Developer team (2025) Crystallography Open Database (COD), data 
deposition interface [Web application]. 
https://www.crystallography.net/cod/initiate_deposition.php

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
mobile: (+370-684)-49802, (+370-614)-36366


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