Crystallography Open Database

Information card for entry 4109031

Preview

Coordinates	4109031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 F I2 Ni P2
Calculated formula	C18 H33 F I2 Ni P2
SMILES	c1(cccc(c1I)F)[Ni](I)([P](CC)(CC)CC)[P](CC)(CC)CC
Title of publication	1,4-Shifts in a Dinuclear Ni(I) Biarylyl Complex: A Mechanistic Study of C-H Bond Activation by Monovalent Nickel
Authors of publication	Alana L. Keen; Meghan Doster; Samuel A. Johnson
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	810 - 819
a	8.9858 ± 0.0015 Å
b	12.415 ± 0.002 Å
c	10.8491 ± 0.0018 Å
α	90°
β	95.168 ± 0.002°
γ	90°
Cell volume	1205.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
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
178836 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109031.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109031.cif
57782	2012-05-21	cif/ Adding structures of 4109031 via cif-deposit CGI script.	4109031.cif