Crystallography Open Database

Information card for entry 7216402

Preview

Coordinates	7216402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cu N2 O8
Calculated formula	C22 H26 Cu N2 O8
SMILES	[Cu]123[N](c4c([N]2=CC(=C(O1)OCC)C(=O)OCC)cccc4)=CC(=C(O3)OCC)C(=O)OCC
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	6.7484 ± 0.0001 Å
b	21.9827 ± 0.0003 Å
c	16.0526 ± 0.0002 Å
α	90°
β	105.172 ± 0.001°
γ	90°
Cell volume	2298.37 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180495 (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 7/21/64.	7216402.cif
116014	2014-06-06	cif/ Adding structures of 7216397, 7216398, 7216399, 7216400, 7216401, 7216402 via cif-deposit CGI script.	7216402.cif