Crystallography Open Database

Information card for entry 1517293

Preview

Coordinates	1517293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Cl2 Cu N4 O6 S
Calculated formula	C25 H18 Cl2 Cu N4 O6 S
SMILES	[Cu]12([n]3c(c4[n]1cccc4)cccc3)([n]1c(c3[n]2cccc3)cccc1)OC(=O)c1ccc(s1)Cl.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, crystal structures and supramolecular architectures of square pyramidal Cu(II) complexes containing aromatic chelating N,N'-donor ligands
Authors of publication	Jennifer, Samson Jegan; Muthiah, Packianathan Thomas
Journal of publication	Chemistry Central Journal
Year of publication	2014
Journal volume	8
Journal issue	1
Pages of publication	42
a	14.9443 ± 0.0002 Å
b	15.1728 ± 0.0002 Å
c	15.3055 ± 0.0002 Å
α	111.948 ± 0.001°
β	116.673 ± 0.001°
γ	97.606 ± 0.001°
Cell volume	2681.16 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1942
Weighted residual factors for all reflections included in the refinement	0.2156
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517293.cif
121382	2014-08-05	cif/ Adding structures of 1517293 via cif-deposit CGI script.	1517293.cif