Crystallography Open Database

Information card for entry 7056069

Preview

Coordinates	7056069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Co N8 O S2
Calculated formula	C12 H11 Co N8 O S2
SMILES	C(#N)[Co](C#N)(C#N)(C#N)(C#N)C#N.c1[nH+]ccs1.c1[nH+]ccs1.[OH3+]
Title of publication	Switchings of dielectric constant, second harmonic generation and polarization in a polar hybrid cyanometallate crystal
Authors of publication	Liu, Yu-Ling; Wu, De-Hong; Wang, Zhongxia; Zhang, Yi
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	8
Pages of publication	3211
a	15.71 ± 0.06 Å
b	8.7 ± 0.03 Å
c	13.25 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	1811 ± 11 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1365
Residual factor for significantly intense reflections	0.1198
Weighted residual factors for significantly intense reflections	0.3049
Weighted residual factors for all reflections included in the refinement	0.3222
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
196482 (current)	2017-05-06	cif/ Updating files of 7056069, 7056070 Original log message: Adding full bibliography for 7056069--7056070.cif.	7056069.cif
194354	2017-03-20	cif/ Adding structures of 7056069, 7056070 via cif-deposit CGI script.	7056069.cif