Crystallography Open Database

Information card for entry 4109678

Preview

Coordinates	4109678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H33 B Cl2 F28 N2 Ni O2
Calculated formula	C70 H33 B Cl2 F28 N2 Ni O2
SMILES	[Ni]12(OC(=CC(=[O]1)C)C)[N](=C(C(=[N]2c1c(cccc1c1cc(cc(c1)F)F)c1cc(cc(c1)F)F)C)C)c1c(cccc1c1cc(cc(c1)F)F)c1cc(cc(c1)F)F.C(Cl)Cl.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	New Nickel(II) Diimine Complexes and the Control of Polyethylene Microstructure by Catalyst Design
Authors of publication	Dieter Meinhard; Marcus Wegner; Georgy Kipiani; Andrew Hearley; Peter Reuter; Stefan Fischer; Othmar Marti; Bernhard Rieger
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9182 - 9191
a	13.518 ± 0.003 Å
b	14.663 ± 0.003 Å
c	16.499 ± 0.003 Å
α	92.87 ± 0.03°
β	90.92 ± 0.03°
γ	94.06 ± 0.03°
Cell volume	3257.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	0.777
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
178842 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96.	4109678.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109678.cif
58455	2012-05-28	cif/ Adding structures of 4109678 via cif-deposit CGI script.	4109678.cif