Crystallography Open Database

Information card for entry 7116501

Preview

Coordinates	7116501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 F12 N4 Ni O P
Calculated formula	C28 H40 F12 N4 Ni O P
SMILES	[Ni]123([n]4c5cccc4C[N]2(Cc2[n]1c(ccc2)C[N]3(C5)C(C)(C)C)C(C)(C)C)(C(F)(F)F)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
Title of publication	Stable bis(trifluoromethyl)nickel(III) complexes
Authors of publication	Fengzhi Tang; Nigam P. Rath; Liviu M. Mirica
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3113
a	14.2479 ± 0.0013 Å
b	14.493 ± 0.0015 Å
c	30.515 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6301.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1687
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
180279 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/65.	7116501.cif
131264	2015-02-06	cif/ Adding structures of 7116499, 7116500, 7116501 via cif-deposit CGI script.	7116501.cif