Crystallography Open Database

Information card for entry 2205067

2205066 << 2205067 >> 2205068

Preview

Coordinates	2205067.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Bis(2-oxopyridinato N-oxide-κ^2^O,O')copper(II)
Formula	C10 H8 Cu N2 O4
Calculated formula	C10 H8 Cu N2 O4
SMILES	[Cu]12(Oc3n(=[O]1)cccc3)[O]=n1c(O2)cccc1
Title of publication	Bis(2-oxopyridinatoN-oxide-κ^2^O,O')copper(II)
Authors of publication	Xu, Li; Li, Yi-Zhi; Liu, San-Hui; Chen, Xue-Tai; Zhou, Jian-Hao
Journal of publication	Acta Crystallographica, Section E: Structure Reports Online
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	m364 - m366
a	6.873 ± 0.005 Å
b	9.721 ± 0.005 Å
c	15.523 ± 0.002 Å
α	90°
β	96.49 ± 0.01°
γ	90°
Cell volume	1030.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301803 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure.	2205067.cif
219069	2019-10-03	cif/2/ Updated bibliographic information in entries 2205067, 2238961.	2205067.cif
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2205067.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2205067.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2205067.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2205067.cif
20918	2011-06-16	smi/2 A bunch of SMILES with atoms in special positions. A few minor fixes on some CIFs	2205067.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.	2205067.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2205067.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2205067.cif