Crystallography Open Database

Information card for entry 4121686

Preview

Coordinates	4121686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H81 Cl2 F14 N8 Ni2 O P2
Calculated formula	C60 H81 Cl2 F14 N8 Ni2 O P2
Title of publication	Organometallic Nickel(III) Complexes Relevant to Cross-Coupling and Carbon-Heteroatom Bond Formation Reactions.
Authors of publication	Zheng, Bo; Tang, Fengzhi; Luo, Jia; Schultz, Jason W.; Rath, Nigam P.; Mirica, Liviu M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6499 - 6504
a	11.7748 ± 0.0019 Å
b	15.072 ± 0.003 Å
c	19.717 ± 0.005 Å
α	75.795 ± 0.016°
β	77.796 ± 0.011°
γ	89.143 ± 0.011°
Cell volume	3313 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3185
Residual factor for significantly intense reflections	0.1014
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.3069
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121686.cif
112738	2014-05-04	cif/ Updating files of 4121684, 4121685, 4121686, 4121687 Original log message: Adding full bibliography for 4121684--4121687.cif.	4121686.cif
109593	2014-04-17	cif/ Adding structures of 4121684, 4121685, 4121686, 4121687 via cif-deposit CGI script.	4121686.cif