Crystallography Open Database

Information card for entry 7234052

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Coordinates	7234052.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	16.2671 ± 0.0011 Å
b	8.421 ± 0.0005 Å
c	13.0072 ± 0.0008 Å
α	90°
β	110.715 ± 0.001°
γ	90°
Cell volume	1666.6 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0329
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
218707 (current)	2019-09-23	cif/ Adding structures of 7234052 via cif-deposit CGI script.	7234052.cif