Crystallography Open Database

Information card for entry 8104638

Preview

Coordinates	8104638.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-chloropyridine-2-carboxylic acid Copper (II)
Formula	C12 H8 Cl2 Cu N2 O5
Calculated formula	C12 H8 Cl2 Cu N2 O5
SMILES	[Cu]12(OC(=O)c3[n]1c(Cl)ccc3)(OC(=O)c1[n]2c(Cl)ccc1)[OH2]
Title of publication	The crystal structure of aqua-bis(6-chloropicolinato-κ2 N,O)copper(II), C12H8Cl2N2O5Cu
Authors of publication	Zhang, Zhongyu; Tong, Mingqiong; Liu, Yanling
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	971 - 972
a	6.8 ± 0.002 Å
b	9.086 ± 0.003 Å
c	11.363 ± 0.004 Å
α	86.701 ± 0.006°
β	84.83 ± 0.005°
γ	77.353 ± 0.005°
Cell volume	681.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
273339 (current)	2022-03-04	cif/ Adding structures of 8104638 via cif-deposit CGI script.	8104638.cif