[Cod-bugs] bugs feedback of cod
antanas.vaitkus90 at gmail.com
Mon Jul 16 17:06:12 EEST 2018
Dear Jiao Xiaoyang,
thank You for Your bug reports, they are very useful!
2018-07-16 9:20 GMT+03:00 Xiaoyang Jiao <nature123.jiaoxiaoyang at gmail.com>:
> card No. 1010150
> The space group P n -3 :1 is wrong, result in the O-C distance 138.5pm,
> but according to the paper it is 1.05 A.
> The record 1010060 is correct in space group P a -3.
> Now we know, the O-C is double bond in carbon dioxide and the distances is
> around 115-122pm. The distance 1.05 of this paper is too short.
> The paper as follow:
> You are completely correct. The error seems to originate in the AMCSD
database. I have corrected it in the COD and marked entry 1010150 as a
duplicate of entry 1010060.
> card No. 1517802
> Title of publication should be "Structure of Polymeric Carbon Dioxide
> not "Structure of CO2-V at 40.8 GPa, 295 K"
> In ICSD, the content of every item is strict, serious and standard. :)
> card No. 1517803
> Title of publication should be "Structure and compressibility of the
> high-pressure molecular phase II of carbon dioxide",
> not "Structure of CO2 phase II - P=25.8 GPa,
> T=295 K"
> card No. 1512248
> Title of publication should be "Structure of Carbon Dioxide Phase IV:
> Breakdown of the Intermediate Bonding State Scenario",
> not "Structure of Carbon Dioxide Phase IV.
> P=15.2 GPa, T=295 K"
I have update the bibliography for these 3 entries.
> card No. 1010134
> According to the Fig. 3 of the paper, see attachment, the space group
> seems not to be P 42 3 2.
> And according to ICSD ( Coll. Code 24500 ), the space group is I -4 3 m.
> The paper You sent is very useful and seems to agree that the space group
is indeed "I -4 3 m". The error seems to have
originated in the AMCSD.
Thank You again for Your help.
> Jiao Xiaoyang
PhD student at Vilnius University Institute of Biotechnology,
room V325, Saulėtekio al. 7,
LT-10257 Vilnius, Lithuania
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