Crystallography Open Database

Information card for entry 7210786

Preview

Coordinates	7210786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Br3 Hg2 I
Calculated formula	Br3 Hg2 I
Title of publication	Hg2Br3I: a new mixed halide nonlinear optical material in the infrared region
Authors of publication	Huang, Yin; Meng, Xianggao; Kang, Lei; Li, Yanjun; Zhong, Cheng; Lin, Zheshuai; Chen, Xingguo; Qin, Jingui
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	20
Pages of publication	4196
a	4.6628 ± 0.0017 Å
b	7.013 ± 0.003 Å
c	13.081 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	427.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180438 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/07.	7210786.cif
90123	2013-11-17	cif/ Adding structures of 7210786 via cif-deposit CGI script.	7210786.cif