Crystallography Open Database

Information card for entry 1556692

Preview

Coordinates	1556692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H6 Cl2 Cu3 N2 O14
Calculated formula	C14 H6 Cl2 Cu3 N2 O14
SMILES	C1(=O)c2cccc3[n]2[Cu]2(O1)(OC3=O)[Cl][Cu]13([n]4c(C(=O)O3)cccc4C(=O)O1)[Cl]2.[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	Pyridine-2,6-Dicarboxylic Acid Esters (pydicR2) as O,N,O-Pincer Ligands in CuII Complexes
Authors of publication	Butsch, K.; Sandleben, A.; Dokoohaki, M.H.; Zolghadr, A.R.; Klein, A.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	53
a	8.185 ± 0.003 Å
b	9.5 ± 0.003 Å
c	9.682 ± 0.002 Å
α	69.01 ± 0.03°
β	66.97 ± 0.03°
γ	89.04 ± 0.04°
Cell volume	640.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1291
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2361
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
245430 (current)	2019-12-20	cif/ Adding structures of 1556691, 1556692, 1556693 via cif-deposit CGI script.	1556692.cif