Crystallography Open Database

Information card for entry 4504391

Preview

Coordinates	4504391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl4 Fe S8 Se8
Calculated formula	C20 H16 Cl4 Fe S8 Se8
SMILES	C1([Se]C2=C([Se]1)SCCS2)=C1[Se]C2=C(SCCS2)[Se]1.Cl[Fe](Cl)(Cl)[Cl-].C1([Se]C2=C(SCCS2)[Se]1)=C1[Se]C2=C(SCCS2)[Se]1
Title of publication	A Hybrid Organic‒Inorganic Conductor κ′-BETS2FeCl4, BETS = Bis(ethylenedithio)tetraselenafulvalene
Authors of publication	Zhang, Bin; Laurence Pratt, Francis; Kurmoo, Mohamedally; Okano, Yoshinori; Kobayashi, Hayao; Zhu, Daoben
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	12
Pages of publication	2548
a	37.783 ± 0.009 Å
b	11.207 ± 0.003 Å
c	8.53 ± 0.002 Å
α	90°
β	94.835 ± 0.001°
γ	90°
Cell volume	3599 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
179578 (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 4/50/43.	4504391.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504391.cif
45101	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504391 via cif-deposit CGI script.	4504391.cif