Crystallography Open Database

Information card for entry 4076331

Preview

Coordinates	4076331.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(η^3^-Allyl)-{1-(2-picolyl)-3-(phenyl)-imidazolylidene-κ^2^ N,C}-nickel (II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate dichloromethane diethylether solvate
Formula	C54 H40 B F24 N3 Ni O
Calculated formula	C54 H40 B F24 N3 Ni O
Title of publication	R-Allyl Nickel(II) Complexes with Chelating N-Heterocyclic Carbenes: Synthesis, Structural Characterization, and Catalytic Activity
Authors of publication	Ben\?ítez Junquera, Lourdes; Puerta, M. Carmen; Valerga, Pedro
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	6
Pages of publication	2175
a	30.18 ± 0.006 Å
b	12.912 ± 0.003 Å
c	28.568 ± 0.006 Å
α	90°
β	93.67 ± 0.03°
γ	90°
Cell volume	11110 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1076
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.2305
Weighted residual factors for all reflections included in the refinement	0.2373
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178652 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63.	4076331.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076331.cif
51928	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076331 via cif-deposit CGI script.	4076331.cif