[Cod-bugs] Supplementary data for your paper "Activation of carbon dioxide by new mixed sandwich uranium(iii) complexes ..."?

[Saulius Gražulis]

Dear Rachel 
<https://pubs.rsc.org/en/results?searchtext=Author%3ARachel%20J.%20Kahan>, 
dear Geoffrey 
<https://pubs.rsc.org/en/results?searchtext=Author%3AF.%20Geoffrey%20N.%20Cloke>,

I'm writing you regarding you article "Activation of carbon dioxide by 
new mixed sandwich uranium(iii) complexes" [1] in the "New Journal of 
Chemistry". My group is developing methods for crystallographic data 
validation, and also maintaining the Crystallography Open Database [2]. 
We have received an issue report from our users that some data in the 
supplementary CIF of the article can not be readily interpreted; namely, 
in the 'c5nj00590f2.cif' file [3], at line 66863, the reflection list 
seems to be truncated, with some differently formatted characters at the 
end of the text field:

>  -15  -3  -4 28.30    6.20 317-0.60318-0.28871 0.15696-0.29969 
> 0.77632-0.91198
>   15  -3   4   14.90    6.60 167 0.30325 0.58863-0.18634 0.04361 
> 0.93732-0.80166
>   15   3   5    0.10    3.60 169 0.34417 0.54801-0.22033 0.36306 
> 0.91588-0.74840
>   15  -3   5   -7.40    8.00 166 0.27655 0.61563-0.16429 0.02155 0$1 
> 0$1$0$1(0(2?   ?    4   4                  80 0(0 0&6 0&2 0&2 0&0)0(0 
> 0(0 0"0 0"0 0"0%0"0)0"2         ?   !4   4                 "10 
> 0$0(0$0(0$0 0(0 0(0$0"4 0"2 0(2%0(6%0"2 0"0 0 0?   ?    4 
> 0                  00 0(6 0&4 0&0 0 0%0 4%0 4 0 6 0"6 0"6 0&2!0&3 0&5 
> ? %?   !4   0   !             "10 0$4%0"0%0"0!0$0!0$0%0(4 0(2 
> 0$0$0$5$0&7 0&0 0&8?? ?    4   0                  00 0(4 0"2 0"2 
> 0(2%0(4$0"4 0"6 0$0 0$0 0(0%0(1!0"0?   ?   !4   0   0   0         "00 
> 0"4$0&0$0&0 0$4 0$2 0"2(0"0%0$0 0$0 0(8!0(1%0&0?? ?   !4   
> 0                 "10 0$4 0 4 0 4$0(0$0(0$0&4 0&2 0"0%0"5(0(4 0(0 0 
> 0??  ?   !4  -0                  40 0&4 0"0 0"0 0(0!0(1!0 3 0 1 0(0 
> 0(0 0 8!0 8(0"0??  ? 4   0                  80 0(1 0"1 0"1 0 0 0 0 0&4 
> 0&6 0(6 0(7 0&4 0&4 0"1   !?   !4   0                 "20 
> 0"0)0&4)0&0)0&1 0&0 0"2$0"0%0&0 0&0 0&0 0&0 0"0   %?   !4   
> 0                 "10 0$1)0$1)0$0)0(0)0(0%0&4 0&2 0"2(0"6)0&7 0&0 
> 0"0??  ?   !4  -0                  1
Could it be that the file was damage during or after the upload to the 
journal's Web site? If so, maybe you have the original copy of the data 
that you could share with us, so that we can update (at least) the 
record associated with your publication in the COD [4]?

I would be grateful for your assistance!

Sincerely,
Saulius

Refs.:

[1] Kahan, R. J.; Cloke, F. G. N.; Roe, S. M. & Nief, F.Activation of 
carbon dioxide by new mixed sandwich uranium complexes incorporating 
cyclooctatetraenyl and pyrrolide, phospholide, or arsolide ligands./New 
Journal of Chemistry,//Royal Society of Chemistry (RSC),/*2015*/, 39/, 
7602-7607, DOI: https://doi.org/10.1039/c5nj00590f URL: 
https://www.rsc.org/suppdata/c5/nj/c5nj00590f/c5nj00590f2.cif

[2] Crystallography Open Database (COD) *2023*, URL: 
https://www.crystallography.net/cod/

[3] Article "Activation of carbon dioxide by new mixed sandwich uranium 
complexes ...", DOI: 10.1039/c5nj00590f – Supplementary files, Crystal 
structure data. URL: 
https://www.rsc.org/suppdata/c5/nj/c5nj00590f/c5nj00590f2.cif [accessed 
2023-02-01T14:40+02:00].

[4] COD entry 7054812: structure published in Kahan, R. J.; Cloke, F. G. 
N.; Roe, S. M. & Nief, F.Activation of carbon dioxide by new mixed 
sandwich uranium complexes incorporating cyclooctatetraenyl and 
pyrrolide, phospholide, or arsolide ligands./New Journal of 
Chemistry,//Royal Society of Chemistry (RSC),/*2015*/, 39/, 7602-7607. 
/Crystallography Open Database, rev. /*/280720/*. /COD Advisory board 
(eds.)/. URL: http://www.crystallography.net/cod/7054812.html

-- 
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

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