Crystallography Open Database

Information card for entry 4334287

Preview

Coordinates	4334287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H8 F60 Ni5 S20
Calculated formula	C44 H8 F60 Ni5 S20
Title of publication	Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene) Complex: The Reaction Mechanism Involves Reduced, Dimetallic Intermediates
Authors of publication	Li Dang; Mohamed F. Shibl; Xinzheng Yang; Daniel J. Harrison; Aiman Alak; Alan J. Lough; Ulrich Fekl; Edward N. Brothers; Michael B. Hall
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3711 - 3723
a	14.6053 ± 0.0004 Å
b	12.3214 ± 0.0005 Å
c	21.4161 ± 0.0007 Å
α	90°
β	92.883 ± 0.0002°
γ	90°
Cell volume	3849.1 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.1208
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179445 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/42.	4334287.cif
100104	2014-02-04	cif/ Adding structures of 4334287 via cif-deposit CGI script.	4334287.cif