Crystallography Open Database

Information card for entry 2007414

2007413 << 2007414 >> 2007415

Preview

Coordinates	2007414.cif
Original paper (by DOI)	HTML
External links	AMCSD; ChemSpider

Structure parameters

Chemical name	carbon dioxide
Formula	C O2
Calculated formula	C O2
SMILES	O=C=O
Title of publication	Carbon dioxide at 1.0 GPa
Authors of publication	Downs, R. T.; Somayazulu, M. S.
Journal of publication	Acta Crystallographica, Section C: Crystal Structure Communications
Year of publication	1998
Journal volume	54
Journal issue	7
Pages of publication	897 - 898
a	5.4942 ± 0.0002 Å
b	5.4942 ± 0.0002 Å
c	5.4942 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	165.85 ± 0.02 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	1000000 ± 5000 kPa
Number of distinct elements	2
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections	0.019
Weighted residual factors for significantly intense reflections	0.018
Goodness-of-fit parameter for significantly intense reflections	1.28
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282053 (current)	2023-03-24	cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs.	2007414.cif
211196	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	2007414.cif
209642	2018-08-13	cif/ Adding additional information in entries 2007414, 9007889 after consulting the original publication and the supplementary material. Marking entries 2007414, 9007889 as being related to the AMCSD entry 0010314. Marking entry 9007889 as being the duplicate of entry 2007414.	2007414.cif
201955	2017-10-13	cif/2/ Marking COD entries in range 2/00 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2007414.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2007414.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2007414.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2007414.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2007414.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2007414.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2007414.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2007414.cif