Crystallography Open Database

Information card for entry 4109187

Preview

Coordinates	4109187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H6 I2 N Ni2 S20
Calculated formula	C18 H6 I2 N Ni2 S20
SMILES	Ic1c[n+](cc(I)c1)C.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1
Title of publication	Coexistence of Conducting and Magnetic Electrons Based on Molecular π-Electrons in the Supramolecular Conductor (Me-3,5-DIP)[Ni(dmit)2]2
Authors of publication	Yosuke Kosaka; Hiroshi M. Yamamoto; Akiko Nakao; Masafumi Tamura; Reizo Kato
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3054 - 3055
a	14.347 ± 0.0007 Å
b	6.471 ± 0.0003 Å
c	76.54 ± 0.003 Å
α	90°
β	92.998 ± 0.004°
γ	90°
Cell volume	7096.2 ± 0.6 Å³
Cell temperature	297 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109187.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109187.cif
57942	2012-05-23	cif/ Adding structures of 4109187 via cif-deposit CGI script.	4109187.cif