Crystallography Open Database

Information card for entry 4109679

Preview

Coordinates	4109679.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Add Name
Formula	C54 H57 Cl8 N2 Ni O2 Sb
Calculated formula	C54 H57 Cl8 N2 Ni O2 Sb
SMILES	CC1=CC(=[O][Ni]2(O1)[N](=C(C(C)=[N]2c1c(cccc1c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)C)c1c(cccc1c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)C.C(Cl)Cl.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl
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	11.8808 ± 0.0013 Å
b	14.4953 ± 0.0014 Å
c	17.514 ± 0.002 Å
α	88.999 ± 0.013°
β	80.451 ± 0.013°
γ	78.963 ± 0.012°
Cell volume	2919.1 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	0.785
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.	4109679.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109679.cif
58456	2012-05-28	cif/ Adding structures of 4109679 via cif-deposit CGI script.	4109679.cif