Crystallography Open Database

Information card for entry 4339549

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Coordinates	4339549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 Br4 Fe O2 S8 Se8
Calculated formula	C22 H12 Br4 Fe O2 S8 Se8
SMILES	Br[Fe](Br)(Br)[Br-].[Se]1C2=C([Se]C1=C1SC(=O)C(S1)=C1[Se]C=C[Se]1)SCCS2.[Se]1C2=C([Se]C1=C1SC(C(=O)S1)=C1[Se]C=C[Se]1)SCCS2
Title of publication	Weak ferromagnetism in a semiconducting (ethylenedithiodiselena- dithiafulvalenoquinone-1,3-diselenolemethide)2.FeBr4 salt.
Authors of publication	Hayashi, Toshiki; Xiao, Xunwen; Fujiwara, Hideki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Katori, Hiroko Aruga
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8478 - 8480
a	14.428 ± 0.009 Å
b	13.924 ± 0.009 Å
c	19.35 ± 0.01 Å
α	90°
β	100.15 ± 0.03°
γ	90°
Cell volume	3826 ± 4 Å³
Cell temperature	296.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4339549.cif
117382	2014-06-14	cif/ Adding structures of 4339549, 4339550 via cif-deposit CGI script.	4339549.cif