Crystallography Open Database

Information card for entry 7212929

Preview

Coordinates	7212929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H4 Br1.31 Cl0.19 Cu N2 S4
Calculated formula	C8 H4 Br1.31 Cl0.19 Cu N2 S4
Title of publication	Metallic coordination supramolecule, [Cu(i)Cl0.2Br1.3(pyra-TTF)0.5+]
Authors of publication	Ichikawa, Shun; Takahashi, Kazuyuki; Matsuda, Masaki; Tajima, Hiroyuki; Mori, Hatsumi
Journal of publication	Journal of Materials Chemistry
Year of publication	2010
Journal volume	20
Journal issue	45
Pages of publication	10130
a	7.439 ± 0.0007 Å
b	11.964 ± 0.002 Å
c	7.062 ± 0.0012 Å
α	90.17 ± 0.014°
β	105.226 ± 0.009°
γ	84.984 ± 0.01°
Cell volume	604 ± 0.16 Å³
Cell temperature	298.1 K
Ambient diffraction temperature	298.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for all reflections included in the refinement	0.776
Diffraction radiation wavelength	0.71069 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.	7212929.cif
93678	2014-01-13	cif/ Adding structures of 7212929, 7212930, 7212931, 7212932 via cif-deposit CGI script.	7212929.cif