Crystallography Open Database

Information card for entry 4508320

Preview

Coordinates	4508320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H7 Br N Ni2 S21
Calculated formula	C17 H7 Br N Ni2 S21
SMILES	Brc1[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	8.4145 ± 0.0002 Å
b	32.4067 ± 0.0014 Å
c	6.561 ± 0.0001 Å
α	93.383 ± 0.005°
β	106.376 ± 0.004°
γ	89.798 ± 0.006°
Cell volume	1713.36 ± 0.1 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	0.0318
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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.	4508320.cif
89002	2013-10-09	cif/ Adding structures of 4508320 via cif-deposit CGI script.	4508320.cif