Crystallography Open Database

Information card for entry 7016567

Preview

Coordinates	7016567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 Br Cl2 F6 N5 Ni P
Calculated formula	C28 H31 Br Cl2 F6 N5 Ni P
SMILES	[Ni]12([n]3c(N4C=1N(c1c4cccc1)CCCC)cccc3N1C=2N(c2c1cccc2)CCCC)Br.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Nickel complexes of a bis(benzimidazolin-2-ylidene)pyridine pincer ligand with four- and five-coordinate geometries.
Authors of publication	Brown, David H.; Skelton, Brian W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	35
Pages of publication	8849 - 8858
a	7.4959 ± 0.0006 Å
b	10.4941 ± 0.0006 Å
c	20.1343 ± 0.0012 Å
α	85.314 ± 0.005°
β	86.274 ± 0.005°
γ	76.779 ± 0.006°
Cell volume	1534.94 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7016567.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016567.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016567.cif
27461	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7016567, 7016568, 7016569, 7016570 via cif-deposit CGI script.	7016567.cif