Crystallography Open Database

Information card for entry 4335491

Preview

Coordinates	4335491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H44 F6 N Ni O6 P3
Calculated formula	C35 H44 F6 N Ni O6 P3
SMILES	[Ni]1([P](CC(C[P]1(c1ccccc1OC)c1ccccc1OC)(C)C)(c1ccccc1OC)c1ccccc1OC)(OC(=O)C)[NH3].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Homogeneous Hydrogenation and Isomerization of 1-Octene Catalyzed by Nickel(II) Complexes with Bidentate Diarylphosphane Ligands
Authors of publication	Tiddo J. Mooibroek; Erica C. M. Wenker; Wietse Smit; Ilpo Mutikainen; Martin Lutz; Elisabeth Bouwman
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8190 - 8201
a	12.8383 ± 0.0003 Å
b	13.1291 ± 0.0003 Å
c	13.6642 ± 0.0003 Å
α	67.872 ± 0.001°
β	63.753 ± 0.001°
γ	78.577 ± 0.001°
Cell volume	1912.18 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179457 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335491.cif
101421	2014-02-13	cif/ Adding structures of 4335491 via cif-deposit CGI script.	4335491.cif