Crystallography Open Database

Information card for entry 2238787

Preview

Coordinates	2238787.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
Formula	C12 H10 Cu N6 O3
Calculated formula	C12 H10 Cu N6 O3
SMILES	[Cu]12([n]3ccccc3C(=O)N1C(=O)c1cccc[n]21)(N=N#N)[OH2]
Title of publication	Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
Authors of publication	Bruda, Sandra; Turnbull, Mark M.; Wikaira, Jan L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m598 - m599
a	7.402 ± 0.004 Å
b	8.9 ± 0.005 Å
c	10.606 ± 0.006 Å
α	78.186 ± 0.009°
β	84.118 ± 0.008°
γ	70.04 ± 0.007°
Cell volume	642.4 ± 0.6 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238787.cif
91203	2013-12-09	cif/ Adding structures of 2238787 via cif-deposit CGI script.	2238787.cif