Crystallography Open Database

Information card for entry 4312746

Preview

Coordinates	4312746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 Br2.5 Cu0.75 O S11
Calculated formula	C12 H6 Br2.5 Cu0.75 O S11
Title of publication	One-Dimensional CuBr42- Ion Array and CuBr3- Ion Chain Included in the π Conducting Framework Composed of Bis(methylthio)tetrathiafulvalenothioquinone- -1,3-dithiocarbonatodithiolemethide Molecules
Authors of publication	Takuya Matsumoto; Yohsuke Kamada; Toyonari Sugimoto; Toshiji Tada; Satoru Noguchi; Hiroyuki Nakazumi; Takashi Kawakami; Kizashi Yamaguchi; Motoo Shiro
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8638 - 8645
a	6.949 ± 0.003 Å
b	38.09 ± 0.02 Å
c	33.12 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	8766 ± 7 Å³
Cell temperature	93.2 K
Number of distinct elements	6
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	0.803
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.	4312746.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312746.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312746.cif
5809	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 4312746 via cif-deposit CGI script.	4312746.cif