Crystallography Open Database

Information card for entry 4001682

Preview

Coordinates	4001682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cd4 Ga5 K S12
Calculated formula	Cd3.999 Ga4.98 K S12
Title of publication	Sulfides with Strong Nonlinear Optical Activity and Thermochromism: ACd4Ga5S12(A = K, Rb, Cs)
Authors of publication	Lin, Hua; Zhou, Liu-Jiang; Chen, Ling
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	17
Pages of publication	3406
a	13.7905 ± 0.0005 Å
b	13.7905 ± 0.0005 Å
c	9.3304 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1536.71 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0246
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001682.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001682.cif
71984	2013-01-21	cif/ Adding structures of 4001680, 4001681, 4001682 via cif-deposit CGI script.	4001682.cif