Crystallography Open Database

Information card for entry 8102298

Preview

Coordinates	8102298.cif
External links	PubChem

Structure parameters

Chemical name	Monoaquabis(pyridine-2-carboxylato-N,O)copper(II)
Formula	C12 H10 Cu N2 O5
Calculated formula	C12 H10 Cu N2 O5
SMILES	[Cu]12([OH2])(OC(=O)c3[n]1cccc3)OC(=O)c1[n]2cccc1
Title of publication	Crystal structure of monoaqua-bis(pyridine-2-carboxylato-κ2N,O)copper(II), Cu(H2O)(C6H4NO2)2
Authors of publication	Jian-Ping Zou; Qiu-Ju Xing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	3
Pages of publication	273
a	12.731 ± 0.003 Å
b	12.945 ± 0.003 Å
c	14.871 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2450.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1495
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8102298.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102298.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102298.cif
13037	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102298 via cif-deposit CGI script.	8102298.cif