Crystallography Open Database

Information card for entry 4085904

Preview

Coordinates	4085904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 Cl4 Ni O P2
Calculated formula	C38 H30 Cl4 Ni O P2
SMILES	[Ni]1(Cl)(Cl)[P](c2ccccc2C(=O)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Coordination of a Diphosphine‒Ketone Ligand to Ni(0), Ni(I), and Ni(II): Reduction-Induced Coordination
Authors of publication	Saes, Bartholomeus W. H.; Verhoeven, Dide G. A.; Lutz, Martin; Klein Gebbink, Robertus J. M.; Moret, Marc-Etienne
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	2710
a	9.62126 ± 0.00017 Å
b	18.4902 ± 0.0004 Å
c	20.0628 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3569.15 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
140210 (current)	2015-07-05	cif/ Updating files of 4085904, 4085905, 4085906, 4085907 Original log message: Adding full bibliography for 4085904--4085907.cif.	4085904.cif
137168	2015-05-22	cif/ Adding structures of 4085904, 4085905, 4085906, 4085907 via cif-deposit CGI script.	4085904.cif