Crystallography Open Database

Information card for entry 1513193

Preview

Coordinates	1513193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 F3 N6 Ni S4
Calculated formula	C21 H12 F3 N6 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.c1cc(cc[n+]1Cc1ccc(cc1)C(F)(F)F)N
Title of publication	One-dimensional metal-bis-dithiolene compounds with diverse ion-pair arrangements, various magnetic properties and intense near-infrared absorption
Authors of publication	Wen-Bo Pei; Jian-Sheng Wu; Wei-Hua Ning; Zheng-Fang Tian; Jian-Lan Liu; Xiao-Ming Ren
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	398
Pages of publication	28 - 39
a	7.605 ± 0.004 Å
b	11.701 ± 0.005 Å
c	14.586 ± 0.007 Å
α	68.276 ± 0.005°
β	84.803 ± 0.006°
γ	88.484 ± 0.006°
Cell volume	1200.8 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.1219
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513193.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513193.cif
91882	2013-12-18	cif/ Adding structures of 1513193 via cif-deposit CGI script.	1513193.cif