Crystallography Open Database

Information card for entry 7234076

Preview

Coordinates	7234076.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
Chemical name	catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
Formula	C23 H16 Cu2 N3 S16
Calculated formula	C23 H16 Cu2 N3 S16
Title of publication	Quantum spin liquid: design of a quantum spin liquid next to a superconducting state based on a dimer-type ET Mott insulator
Authors of publication	Takaaki Hiramatsu; Yukihiro Yoshida; Gunzi Saito; Akihiro Otsuka; Hideki Yamochi; Mitsuhiko Maesato; Yasuhiro Shimizu; Hiroshi Ito; Hideo Kishida
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	1378 - 1388
a	16.0598 ± 0.0018 Å
b	8.5797 ± 0.001 Å
c	13.2802 ± 0.0015 Å
α	90°
β	114.516 ± 0.001°
γ	90°
Cell volume	1664.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.307
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
218731 (current)	2019-09-23	cif/ Adding structures of 7234076 via cif-deposit CGI script.	7234076.cif