Crystallography Open Database

Information card for entry 4519001

4519000 << 4519001 >> 4519002

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Coordinates	4519001.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NiI(PCy3)2 diethyl ether solvate
Formula	C36 H66 I Ni P2
Calculated formula	C36 H66 I Ni P2
Title of publication	Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)
Authors of publication	Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	16
Pages of publication	10208 - 10222
a	29.259 ± 0.003 Å
b	29.259 ± 0.003 Å
c	23.165 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	17174 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
268427 (current)	2021-09-03	cif/ Adding structures of 4518997, 4518998, 4518999, 4519000, 4519001, 4519002 via cif-deposit CGI script.	4519001.cif