[Cod-bugs] COD bugs feedback

[Antanas Vaitkus]

Dear Jiao Xiaoyang,

thank You for Your bug report.

2018-04-20 16:14 GMT+03:00 Xiaoyang Jiao <nature123.jiaoxiaoyang at gmail.com>:

> Dear editer
> until now these COD bugs have been found:
>
> 1
> card No. 1527521
> JSmol,
> when in 400×and 800×, only the Cd and F, no Pb can be seen.
> While in 200×and below, only the Pb and F, no Cd can be seen.
>

We use the default JSmol settings to display structures on our website. As
such, this should not be
considered as a bug of the COD.


>
> 2
> card No. 4030528
> The Bibliography information of the card can not be found from the Journal.
> "Gredin, P.; de Kozak, A.; Chassaing, J.; Quarton, M.
> The binary system CuF2-CdF2. Structural, spectroscopic and magnetic
> studies on CdCuF4
> European Journal of Solid State and Inorganic Chemistry, 1993, 30, 789-800"
>

Sorry, I am not sure I understand the bug report. Could You elaborate?


> 3
> card No. 2100003
> The Formula is    CdF6Tb, but the Calculated formula is CaF6Tb.  Cd? or
> Ca?
>

I have corrected the formula to "Cd F6 Tb".


>
> 4
> card No. 5910099
> Year of publication 1931----but, the second edition is in 1963.
> p261 should be in volume 2?
>

Sadly, I cannot confirm the origin of the data in the CIF file since I do
not have access to the book.

5
> card No. 2002028
> the JSmol can not display normaly.
>

In this instance JSmol displays the crystallographic and not the molecular
interpretation of the data.
Since this issue only involved the way JSmol displays the data it should
not be considered a bug
of the COD.


> 6
> card No.1010697
> The JSmol can not display.
>
> 7
> card No. 1010698
> The JSmol can not display.
>
> 8
> card No. 1010699
> The JSmol can not display.
>

Entries  1010697, 1010698, 1010699 do not contain atomic coordinates since
this
information was not provided in the original publication.


> 9
> card No. 1011271
> The JSmol can not display.
>

Entry 1011271 does not contain atomic coordinates since this
information was not provided in the original publication.


> 10
> card No.9011290，9011291，9011292，
> duplicate
>

These entries are NOT considered duplicates since they were measured under
different
conditions (in this case different resolution). See,
http://wiki.crystallography.net/duplicate_entry


>
> 11
> card No.6000392
> The JSmol can not display.
>

Previously, the CIF file did not contain any coordinates. I have now added
them.


> 12
> card No.6000393
> The JSmol can not display.
>

Entry 6000393 does not contain atomic coordinates since this
information was not provided in the original publication.

13
> card No.6000652
> The JSmol can not display.
>

Previously, the CIF file did not contain any coordinates. I have now added
them.

14
> card No. 1008305-1008310
> There is no data
>

Entries 1008305-1008310 do not contain atomic coordinates since this
information was not provided in the original publication.


> 15
> card No. 9008065,9008066,9008067
> duplicate
>

These entries are NOT considered duplicates in the COD since they describe
crystals of different compositions. See,
http://wiki.crystallography.net/duplicate_entry


> 16
> card No.1523214
> No ZnTe lattice data can be found from the paper cited.
>  J.L. Baudour, M.M. Granger, L. Toupet, R. Granger, R. Triboulet,
>  Composition dependence of thermal vibrations in Hg1-xZnxTe solid
> solutions determined by X-Ray diffraction,
>  Journal of Physics and Chemistry of Solids, 50(3):309-318, 1989.
>

As far as I understand the the ZnTe lattice data is taken from Table 1,
crystal 1, under x = 1.


>
> 17
> card No.1540103
> No ZnTe lattice parameter can be found from the paper cited. Why NaCl, and
> not ZnS type?
> Holland, H.J.; Beck, K.,
> Thermal expansion of zinc telluride from 0 to 460 C,
> Journal of Applied Physics, 39:3498 - 3499, 1968.
>

The lattice parameter is reported in the table 1 under 23-26 C. As for why
the NaCl type was
chosen instead of ZnS type is also not completely clear to me. The uploader
of the original CIF did
not provide any details. This needs to be investigated further.


>
> 18
> card No.1010538, 1010535
> ZnTe, the same data in the two documents, but one is ZnS type, one NaCl.
> Which is correct?
>
> The paper describing this publication is quite old (1926). At that time,
the authors could not
decide between the two space groups so both are provided as alternatives
for historic purposes.



> Sincerely
>
> Jiao xiaoyang
> China
> 20180420
>
> _______________________________________________
> Cod-bugs mailing list
> Cod-bugs at lists.crystallography.net
> http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs
>
>


-- 
Antanas Vaitkus,
PhD student at Vilnius University Institute of Biotechnology,
room V325, Saulėtekio al. 7,
LT-10257 Vilnius, Lithuania
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