Crystallography Open Database

Information card for entry 7030075

Preview

Coordinates	7030075.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	13.069 ± 0.008 Å
b	6.218 ± 0.004 Å
c	4.402 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	357.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7030075.cif
111380	2014-04-22	cif/ Adding structures of 7030075, 7030076 via cif-deposit CGI script.	7030075.cif