Crystallography Open Database

Information card for entry 4085907

Preview

Coordinates	4085907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H48 Ni O1.5 P3
Calculated formula	C57 H48 Ni O1.5 P3
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	13.5071 ± 0.0005 Å
b	17.8465 ± 0.0006 Å
c	19.8676 ± 0.0006 Å
α	90°
β	108.318 ± 0.002°
γ	90°
Cell volume	4546.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4085907.cif
140210	2015-07-05	cif/ Updating files of 4085904, 4085905, 4085906, 4085907 Original log message: Adding full bibliography for 4085904--4085907.cif.	4085907.cif
137168	2015-05-22	cif/ Adding structures of 4085904, 4085905, 4085906, 4085907 via cif-deposit CGI script.	4085907.cif