Crystallography Open Database

Information card for entry 4082163

Preview

Coordinates	4082163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H106 Cl2 N4 O7 Zr
Calculated formula	C90 H106 Cl2 N4 O7 Zr
SMILES	[Zr]1234(Cl)(Cl)([NH](c5c(O3)c(cc(c5)C(C)(C)C)C(c3ccccc3)(c3ccccc3)c3ccccc3)Cc3[n]1cccc3)[NH](c1c(O4)c(cc(c1)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1[n]2cccc1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
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	15.04 ± 0.002 Å
b	16.687 ± 0.002 Å
c	18.15 ± 0.002 Å
α	110.748 ± 0.002°
β	107.264 ± 0.002°
γ	95.814 ± 0.002°
Cell volume	3957.6 ± 0.8 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.1045
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.2171
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4082163.cif
92205	2014-01-12	cif/ Adding structures of 4082162, 4082163 via cif-deposit CGI script.	4082163.cif