Crystallography Open Database

Information card for entry 1546244

Preview

Coordinates	1546244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H84 Al Cl9 N6 Ni3
Calculated formula	C90 H84 Al Cl9 N6 Ni3
SMILES	[Ni]1234([N](=C5C(=[N]4c4c(cc(cc4C)C)C)c4cccc6cccc5c46)c4c(cc(cc4C)C)C)[Cl]4[Ni]56([Cl]1)([Cl]2[Ni]14([Cl]3)([Cl]5)[N](c2c(cc(cc2C)C)C)=C2C(=[N]1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)[N](=C1C(=[N]6c2c(C)cc(cc2C)C)c2cccc3cccc1c23)c1c(cc(cc1C)C)C.[Cl-][Al](Cl)(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	14.507 ± 0.003 Å
b	16.966 ± 0.003 Å
c	19.647 ± 0.004 Å
α	112.115 ± 0.009°
β	101.465 ± 0.01°
γ	100.432 ± 0.011°
Cell volume	4212.5 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1394
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.2102
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197539 (current)	2017-06-06	cif/ Adding structures of 1546243, 1546244, 1546245 via cif-deposit CGI script.	1546244.cif