Crystallography Open Database

Information card for entry 4500361

Preview

Coordinates	4500361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Br4 N2 S4 Tl
Calculated formula	C6 H2 Br4 N2 S4 Tl
SMILES	c12c(SN=[S+]2)cc2c(S[N]S2)c1.Br[Tl]([Br-])(Br)Br
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	10.0243 ± 0.001 Å
b	16.3867 ± 0.0018 Å
c	9.0352 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1484.2 ± 0.3 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	0.0432
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.269
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.	4500361.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500361.cif
34466	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500361 via cif-deposit CGI script.	4500361.cif