Crystallography Open Database

Information card for entry 1546243

Preview

Coordinates	1546243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H59 Al Cl8 N4 Ni
Calculated formula	C61.5 H59 Al Cl8 N4 Ni
SMILES	[Ni]12(Cl)([N](=C3C(=[N]1c1c(cc(cc1C)C)C)c1cccc4cccc3c14)c1c(cc(cc1C)C)C)[N](=C1C(=[N]2c2c(cc(cc2C)C)C)c2cccc3cccc1c23)c1c(cc(cc1C)C)C.Cl[Al](Cl)(Cl)[Cl-].C(Cl)Cl.C(Cl)Cl
Title of publication	Reactivity of cationic α-diimine cyclopentadienyl nickel complexes towards AlEt2Cl: Synthesis, characterisation and ethylene polymerisation
Authors of publication	Gomes, Pedro T.; Gomes, Clara S. B.; Ribeiro, Alejandro F. G.; Fernandes, Anabela C.; Bento, Artur; do Rosário Ribeiro, Maria; Pascu, Sofia I.; Kociok-Kohn, Gabriele; Duarte, Maria Teresa Teresa
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	16.975 ± 0.008 Å
b	15.547 ± 0.006 Å
c	24.68 ± 0.012 Å
α	90°
β	101.91 ± 0.03°
γ	90°
Cell volume	6373 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2091
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation probe	x-ray
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546243.cif
197539	2017-06-06	cif/ Adding structures of 1546243, 1546244, 1546245 via cif-deposit CGI script.	1546243.cif