Crystallography Open Database

Information card for entry 4508318

Preview

Coordinates	4508318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H7 I N Ni2 S21
Calculated formula	C17 H7 I N Ni2 S21
SMILES	Ic1[n+](csc1)CC.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
Title of publication	Utilization of σ-Holes on Sulfur and Halogen Atoms for Supramolecular Cation···Anion Interactions in Bilayer Ni(dmit)2Anion Radical Salts
Authors of publication	Kusamoto, Tetsuro; Yamamoto, Hiroshi M.; Kato, Reizo
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4533
a	8.458 ± 0.002 Å
b	32.333 ± 0.007 Å
c	6.573 ± 0.0016 Å
α	93.159 ± 0.003°
β	105.191 ± 0.003°
γ	90.361 ± 0.003°
Cell volume	1731.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508318.cif
89001	2013-10-09	cif/ Adding structures of 4508317, 4508318, 4508319 via cif-deposit CGI script.	4508318.cif