Crystallography Open Database

Information card for entry 4069097

Preview

Coordinates	4069097.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(dtbpe)Ni(CH2CH2C{O}CH2(C(CH3)3))][PF6]
Formula	C56 H120 F12 Ni2 O3 P6
Calculated formula	C56 H120 F12 Ni2 O3 P6
SMILES	[Ni]12([P](C(C)(C)C)(CC[P]1(C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=C(CC(C)(C)C)CC2.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
Title of publication	Sequential Insertion Reactions of Carbon Monoxide and Ethylene into the Ni−C Bond of a Cationic Nickel(II) Alkyl Complex
Authors of publication	Curley, John J.; Kitiachvili, Kristina D.; Waterman, Rory; Hillhouse, Gregory L.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	8
Pages of publication	2568
a	14.9208 ± 0.001 Å
b	37.697 ± 0.002 Å
c	12.2582 ± 0.0008 Å
α	90°
β	92.752 ± 0.001°
γ	90°
Cell volume	6886.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1001
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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
178507 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/90.	4069097.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069097.cif
40128	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069095, 4069096, 4069097 via cif-deposit CGI script.	4069097.cif