Crystallography Open Database

Information card for entry 7016570

Preview

Coordinates	7016570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Cl2 N5 Ni
Calculated formula	C27 H29 Cl2 N5 Ni
SMILES	[Ni]12(Cl)(Cl)=C3N(CCCC)c4c(N3c3[n]1c(ccc3)N1C=2N(CCCC)c2c1cccc2)cccc4
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	13.7294 ± 0.0017 Å
b	8.6736 ± 0.0006 Å
c	20.423 ± 0.003 Å
α	90°
β	92.463 ± 0.01°
γ	90°
Cell volume	2429.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.2065
Weighted residual factors for all reflections included in the refinement	0.2185
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7016570.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016570.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016570.cif
27461	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7016567, 7016568, 7016569, 7016570 via cif-deposit CGI script.	7016570.cif