Crystallography Open Database

Information card for entry 4120429

4120428 << 4120429 >> 4120430

Preview

Coordinates	4120429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cs In5 Mn4 Se12
Calculated formula	Cs In5.0007 Mn3.9993 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	14.7202 ± 0.0008 Å
b	14.7202 ± 0.0008 Å
c	10.0035 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	1877.2 ± 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	0.0461
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	4120429.cif
106092	2014-03-14	cif/ Adding structures of 4120429 via cif-deposit CGI script.	4120429.cif