Crystallography Open Database

Information card for entry 7216399

Preview

Coordinates	7216399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cu N2 O6
Calculated formula	C18 H22 Cu N2 O6
SMILES	[Cu]123[N](c4c([N]2=CC(=C(O1)C)C(=O)C)cccc4)=CC(=C(O3)C)C(=O)C.O.O
Title of publication	Water channels and zipper structures in Schiff base-like Cu(ii) and Ni(ii) mononuclear complexes
Authors of publication	Lochenie, Charles; Schlamp, Stephan; Railliet, Antoine P.; Robeyns, Koen; Weber, Birgit; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2014
a	8.0257 ± 0.0003 Å
b	19.2831 ± 0.0006 Å
c	23.3907 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3620 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0383
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180494 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/63.	7216399.cif
116014	2014-06-06	cif/ Adding structures of 7216397, 7216398, 7216399, 7216400, 7216401, 7216402 via cif-deposit CGI script.	7216399.cif