Crystallography Open Database

Information card for entry 4109629

Preview

Coordinates	4109629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Cl10 Cu S16 Se8
Calculated formula	C44 H46 Cl10 Cu S16 Se8
SMILES	[Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Cu](Cl)(Cl)([Cl-])[Cl-].ClC(Cl)CCl.ClC(Cl)CCl
Title of publication	Metal-Insulator Transition of Charge-Transfer Salts Based on Unsymmetrical Donor DMET and Metal Halide Anions (DMET)4(MCl4)(TCE)2 (M = Mn, Co, Cu, Zn; TCE = 1,1,2-trichloroethane)
Authors of publication	Hiroshi Ito; Daichi Suzuki; Harutaka Watanabe; Hisaaki Tanaka; Shin-ichi Kuroda; Masamichi Umemiya; Norihito Kobayashi; Makoto Goto; Ken-ichi Sugiura; Hitoshi Miyasaka; Shinya Takaishi; Takashi Kajiwara; Masahiro Yamashita; Eiji Ohmichi; Toshihito Osada
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8510 - 8518
a	8.919 ± 0.005 Å
b	10.512 ± 0.002 Å
c	17.912 ± 0.002 Å
α	83.21 ± 0.02°
β	88.43 ± 0.02°
γ	84.81 ± 0.01°
Cell volume	1660.5 ± 1 Å³
Cell temperature	113.1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4109629.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109629.cif
58406	2012-05-28	cif/ Adding structures of 4109629 via cif-deposit CGI script.	4109629.cif