Crystallography Open Database

Information card for entry 4120425

4120424 << 4120425 >> 4120426

Preview

Coordinates	4120425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cd4 Cs Ga5 Se12
Calculated formula	Cd3.9975 Cs Ga5.01 Se12
Title of publication	Functionalization Based on the Substitutional Flexibility: Strong Middle IR Nonlinear Optical Selenides AXII4XIII5Se12
Authors of publication	Hua Lin; Ling Chen; Liu-Jiang Zhou; Li-Ming Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12914 - 12921
a	14.4204 ± 0.0008 Å
b	14.4204 ± 0.0008 Å
c	9.7803 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	1761.3 ± 0.3 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	0.035
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0729
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
178981 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04.	4120425.cif
106088	2014-03-14	cif/ Adding structures of 4120425 via cif-deposit CGI script.	4120425.cif