Crystallography Open Database

Information card for entry 1516994

Preview

Coordinates	1516994.cif

Structure parameters

Formula	C54 H44 Cl4 Li4 N4 O4
Calculated formula	C54 H40 Cl4 Li4 N4 O4
SMILES	[Li]123[O]4(C(=Cc5[n]1cccc5)c5ccccc5)[Li]15[O]6(C(=Cc7[n]8cccc7)c7ccccc7)[Li]7([O]2(C(=Cc2[n]7cccc2)c2ccccc2)[Li]468)[O]13C(=Cc1[n]5cccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn
Authors of publication	Markus Graser; Holger Kopacka; Klaus Wurst; Thomas Muller; Benno Bildstein
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	401
Pages of publication	38 - 49
a	11.012 ± 0.0004 Å
b	15.932 ± 0.0009 Å
c	17.0779 ± 0.0009 Å
α	107.968 ± 0.002°
β	99.26 ± 0.003°
γ	109.543 ± 0.003°
Cell volume	2566.7 ± 0.2 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 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	0.1014
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1886
Weighted residual factors for all reflections included in the refinement	0.2087
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516994.cif
119862	2014-07-09	cif/ Adding structures of 1516994 via cif-deposit CGI script.	1516994.cif