Crystallography Open Database

Information card for entry 7010550

Preview

Coordinates	7010550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H28 Cl2 Cu N4 O5
Calculated formula	C15 H28 Cl2 Cu N4 O5
SMILES	[Cu]123(Cl)[NH]4CCC[NH]2[C@@H](c2[n]1c(ccc2)[C@H](C)[NH]3CCC4)C.Cl(=O)(=O)(=O)[O-].O
Title of publication	Comparative DFT and X-ray structural studies of five-coordinate, N4-donor macrocyclic ligand complexes of Cu(II) and Zn(II)
Authors of publication	Lindoy, Leonard F.; Rambusch, Torsten; Skelton, Brian W.; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	12
Pages of publication	1857
a	16.816 ± 0.003 Å
b	12.065 ± 0.004 Å
c	20.293 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4117.1 ± 1.7 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
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	0.146
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections	1.205
Goodness-of-fit parameter for all reflections included in the refinement	1.457
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.	7010550.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010550.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010550.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010550.cif