Crystallography Open Database

Information card for entry 4500362

Preview

Coordinates	4500362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 I4 N2 S4 Tl
Calculated formula	C6 H2 I4 N2 S4 Tl
SMILES	c12S[N]Sc2cc2c(c1)SN=[S+]2.I[Tl](I)(I)[I-]
Title of publication	Structural and Magnetic Studies on Two-Dimensional Square Planar Lattice Magnets Composed of Organic Radical Cation Salts (Benzo[1,2-d:4,5-d′]Bis[1,3,2]dithiazolyl-2-zolium)·X (X = TlBr4, TlI4, and InI4)
Authors of publication	Fujita, Wataru; Takahashi, Kazuyuki; Kobayashi, Hayao
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	575
a	12.243 ± 0.002 Å
b	18.452 ± 0.003 Å
c	7.4456 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1682 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1774
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
179534 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03.	4500362.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500362.cif
34467	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500362 via cif-deposit CGI script.	4500362.cif