Crystallography Open Database

Information card for entry 4106597

Preview

Coordinates	4106597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H68 B F24 N Ni P2
Calculated formula	C60 H68 B F24 N Ni P2
SMILES	[Ni]1([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)NC12CC3CC(C1)CC(C2)C3.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Synthesis and Characterization of Three-Coordinate Ni(III)-Imide Complexes
Authors of publication	Vlad M. Iluc; Alexander J. M. Miller; John S. Anderson; Marisa J. Monreal; Mark P. Mehn; Gregory L. Hillhouse
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13055 - 13063
a	16.616 ± 0.0019 Å
b	19.441 ± 0.002 Å
c	20.68 ± 0.002 Å
α	95.168 ± 0.002°
β	100.073 ± 0.002°
γ	103.594 ± 0.002°
Cell volume	6332.7 ± 1.2 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1379
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.2048
Weighted residual factors for all reflections included in the refinement	0.2238
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106597.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106597.cif
53399	2012-04-19	cif/ Adding structures of 4106597 via cif-deposit CGI script.	4106597.cif