Crystallography Open Database

Information card for entry 7234053

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Coordinates	7234053.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	16.2426 ± 0.001 Å
b	8.4301 ± 0.0005 Å
c	13.0764 ± 0.0008 Å
α	90°
β	110.455 ± 0.001°
γ	90°
Cell volume	1677.61 ± 0.18 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.0398
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
218708 (current)	2019-09-23	cif/ Adding structures of 7234053 via cif-deposit CGI script.	7234053.cif