Crystallography Open Database

Information card for entry 4087556

Preview

Coordinates	4087556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H44 F3 N Ni O7 P2 S
Calculated formula	C27 H44 F3 N Ni O7 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(c3)C(=O)OC)(C(C)(C)C)C(C)(C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
Authors of publication	Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3520
a	7.9471 ± 0.0002 Å
b	12.5511 ± 0.0004 Å
c	33.5307 ± 0.001 Å
α	90°
β	92.98 ± 0.001°
γ	90°
Cell volume	3339.99 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0318
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
236849 (current)	2019-11-24	cif/ Adding structures of 4087549, 4087550, 4087551, 4087552, 4087553, 4087554, 4087555, 4087556 via cif-deposit CGI script.	4087556.cif