Crystallography Open Database

Information card for entry 1516997

Preview

Coordinates	1516997.cif

Structure parameters

Formula	C58 H58 Cl2 N4 O2 Zr
Calculated formula	C58 H42 Cl2 N4 O2 Zr
SMILES	[Zr]12(Cl)(Cl)(N(C(=Cc3ccc4ccccc4[n]13)c1ccccc1)c1c(cccc1C)C)N(C(=Cc1[n]2c2c(cc1)cccc2)c1ccccc1)c1c(cccc1C)C.O1CCCC1.O1CCCC1
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	12.7194 ± 0.0002 Å
b	22.1936 ± 0.0006 Å
c	18.2873 ± 0.0006 Å
α	90°
β	97.899 ± 0.002°
γ	90°
Cell volume	5113.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516997.cif
119865	2014-07-09	cif/ Adding structures of 1516997 via cif-deposit CGI script.	1516997.cif