Crystallography Open Database

Information card for entry 4330880

Preview

Coordinates	4330880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H8 Br2 N Ni2 S20
Calculated formula	C19 H8 Br2 N Ni2 S20
SMILES	Brc1[n+](CC)cc(Br)cc1.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
Title of publication	Bilayer Mott System Based on Ni(dmit)2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate) Anion Radicals: Two Isostructural Salts Exhibit Contrasting Magnetic Behavior
Authors of publication	Tetsuro Kusamoto; Hiroshi M. Yamamoto; Naoya Tajima; Yugo Oshima; Satoshi Yamashita; Reizo Kato
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11645 - 11654
a	7.56 ± 0.002 Å
b	38.912 ± 0.015 Å
c	6.516 ± 0.002 Å
α	94.527 ± 0.009°
β	112.33 ± 0.008°
γ	85.678 ± 0.01°
Cell volume	1765.4 ± 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	0.0713
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4330880.cif
80339	2013-04-07	cif/ Adding structures of 4330880 via cif-deposit CGI script.	4330880.cif