Crystallography Open Database

Information card for entry 7054989

Preview

Coordinates	7054989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 Cl3 N4 Ni O
Calculated formula	C13 H21 Cl3 N4 Ni O
SMILES	[Ni](Cl)(Cl)(Cl)[n]1n(c(cc1C)C)CCOCCn1c[n+](C)cc1
Title of publication	Zwitterionic Ni(ii) complexes bearing pyrazolyl-ether-imidazolium ligands: synthesis, structural characterization and use in ethylene oligomerization
Authors of publication	Ulbrich, Ana H. D. P. S.; Milani, Jorge L. S.; Roisnel, Thierry; Carpentier, Jean-François; Casagrande, Osvaldo L.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	9
Pages of publication	7234
a	8.1781 ± 0.0002 Å
b	15.6069 ± 0.0003 Å
c	28.0616 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3581.64 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c 21 b
Hall space group symbol	P -2bc -2c
Residual factor for all reflections	0.0208
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7054989.cif
155217	2015-09-08	cif/ Updating files of 7054987, 7054988, 7054989, 7054990, 7054991 Original log message: Adding full bibliography for 7054987--7054991.cif.	7054989.cif
144571	2015-07-11	cif/ Adding structures of 7054987, 7054988, 7054989, 7054990, 7054991 via cif-deposit CGI script.	7054989.cif