Crystallography Open Database

Information card for entry 4109676

Preview

Coordinates	4109676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H43 Cl6 N2 Ni O2 Sb
Calculated formula	C47 H43 Cl6 N2 Ni O2 Sb
SMILES	C1(=[O][Ni]2(OC(=C1)C)[N](=C(C(C)=[N]2c1c(cc(C)cc1c1ccccc1)c1ccccc1)C)c1c(cc(C)cc1c1ccccc1)c1ccccc1)C.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	17.4769 ± 0.0019 Å
b	17.0447 ± 0.0018 Å
c	17.628 ± 0.002 Å
α	90°
β	113.106 ± 0.012°
γ	90°
Cell volume	4829.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4109676.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109676.cif
58453	2012-05-28	cif/ Adding structures of 4109676 via cif-deposit CGI script.	4109676.cif