Crystallography Open Database

Information card for entry 7234054

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Coordinates	7234054.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(ET)2Cu(NCS)2
Formula	C22 H16 Cu N2 S18
Calculated formula	C22 H16 Cu N2 S18
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	16.2397 ± 0.0012 Å
b	8.4425 ± 0.0006 Å
c	13.1293 ± 0.0009 Å
α	90°
β	110.276 ± 0.001°
γ	90°
Cell volume	1688.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
218709 (current)	2019-09-23	cif/ Adding structures of 7234054 via cif-deposit CGI script.	7234054.cif