Crystallography Open Database

Information card for entry 7216398

Preview

Coordinates	7216398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Cl3 Cu N2 O4
Calculated formula	C19 H19 Cl3 Cu N2 O4
SMILES	[Cu]123OC(=C(C=[N]3c3c([N]2=CC(=C(O1)C)C(=O)C)cccc3)C(=O)C)C.C(Cl)(Cl)Cl
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	27.317 ± 0.003 Å
b	22.2583 ± 0.0014 Å
c	6.9575 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4230.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7216398.cif
116014	2014-06-06	cif/ Adding structures of 7216397, 7216398, 7216399, 7216400, 7216401, 7216402 via cif-deposit CGI script.	7216398.cif