Crystallography Open Database

Information card for entry 7203820

7203819 << 7203820 >> 7203821

Preview

Coordinates	7203820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 Br2 Fe0.5 S7
Calculated formula	C13 H6 Br2 Fe0.5 S7
SMILES	[Fe](Br)(Br)(Br)[Br-].S1c2ccccc2SC1=C1SC(C(=S)S1)=C1SC=CS1.S1c2ccccc2SC1=C1SC(C(=S)S1)=C1SC=CS1
Title of publication	Metallic/semiconducting behaviors and an antiferromagnetic ordering of FeBr4‒d spins in (Benzo-TTFVS)2·MX4 (M = Fe, Ga; X = Cl, Br)
Authors of publication	Hiraoka, Takashi; Kamada, Yohsuke; Matsumoto, Takuya; Fujiwara, Hideki; Sugimoto, Toyonari; Noguchi, Satoru; Ishida, Takekazu; Nakazumi, Hiroyuki; Katori, Hiroko Aruga
Journal of publication	Journal of Materials Chemistry
Year of publication	2005
Journal volume	15
Journal issue	34
Pages of publication	3479
a	7.063 ± 0.003 Å
b	35.514 ± 0.012 Å
c	7.661 ± 0.003 Å
α	90 ± 0.0011°
β	105.673 ± 0.001°
γ	90 ± 0.0011°
Cell volume	1850.2 ± 1.2 Å³
Cell temperature	298.1 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	2.293
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203820.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203820.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203820.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203820.cif