Crystallography Open Database

Information card for entry 4082162

Preview

Coordinates	4082162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H74 Cl2 N4 O2 Zr
Calculated formula	C74 H74 Cl2 N4 O2 Zr
SMILES	[Zr]1234(Cl)(Cl)([N](c5c(O3)c(cc(c5)C(c3ccccc3)(C)C)C(c3ccccc3)(C)C)=Cc3[n]1cccc3)[N](c1c(O4)c(cc(c1)C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)=Cc1[n]2cccc1.c1ccccc1C.c1ccccc1C
Title of publication	Highly Thermally Stable Eight-Coordinate Dichloride Zirconium Complexes Supported by Tridentate [ONN] Ligands: Syntheses, Characterization, and Ethylene Polymerization Behavior
Authors of publication	Li, Aike; Ma, Haiyan; Huang, Jiling
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7460
a	13.476 ± 0.003 Å
b	16.531 ± 0.005 Å
c	16.923 ± 0.005 Å
α	64.234 ± 0.005°
β	79.005 ± 0.006°
γ	67.803 ± 0.007°
Cell volume	3141.9 ± 1.5 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	0.1161
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
178710 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21.	4082162.cif
92205	2014-01-12	cif/ Adding structures of 4082162, 4082163 via cif-deposit CGI script.	4082162.cif