Crystallography Open Database

Information card for entry 4328246

Preview

Coordinates	4328246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B6 Ba2 H4 O13
Calculated formula	B6 Ba2 H4 O13
Title of publication	UV Nonlinear Optical Crystal Ba2[B6O9(OH)4] Featuring Unique Chiral Layers with a New B18O42 Circle Based on BO3 and BO4 Units
Authors of publication	Li Wang; Shilie Pan; Lixian Chang; Jianyang Hu; Hongwei Yu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1852 - 1858
a	6.828 ± 0.002 Å
b	8.706 ± 0.003 Å
c	8.441 ± 0.003 Å
α	90°
β	100.615 ± 0.003°
γ	90°
Cell volume	493.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
179385 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/82.	4328246.cif
77196	2013-03-24	cif/ Adding structures of 4328246 via cif-deposit CGI script.	4328246.cif