Crystallography Open Database

Information card for entry 7030076

Preview

Coordinates	7030076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Br Cl Hg
Calculated formula	Br Cl Hg
Title of publication	A promising nonlinear optical material in the Mid-IR region: new results on synthesis, crystal structure and properties of noncentrosymmetric β-HgBrCl.
Authors of publication	Dang, Yangyang; Meng, Xianggao; Jiang, Kui; Zhong, Cheng; Chen, Xingguo; Qin, Jingui
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	27
Pages of publication	9893 - 9897
a	4.159 ± 0.0017 Å
b	6.785 ± 0.003 Å
c	13.175 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	371.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180006 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/00.	7030076.cif
111380	2014-04-22	cif/ Adding structures of 7030075, 7030076 via cif-deposit CGI script.	7030076.cif