Crystallography Open Database

Information card for entry 4121298

Preview

Coordinates	4121298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B4 Be4 Na2 O11
Calculated formula	B4 Be4 Na2 O11
SMILES	B([O-])([O-])OB([O-])[O-].[Na+].[Be+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[Be+2].[Na+].[Be+2].[Be+2]
Title of publication	Deep-Ultraviolet Nonlinear Optical Materials: Na2Be4B4O11 and LiNa5Be12B12O33
Authors of publication	Hongwei Huang; Lijuan Liu; Shifeng Jin; Wenjiao Yao; Yihe Zhang; Chuangtian Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18319 - 18322
a	8.8444 ± 0.0016 Å
b	15.2496 ± 0.0024 Å
c	12.7402 ± 0.0023 Å
α	89.935 ± 0.019°
β	110.35 ± 0.003°
γ	89.9883 ± 0.0026°
Cell volume	1611.1 ± 0.5 Å³
Cell temperature	153.15 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for significantly intense reflections	1.18
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4121298.cif
179014	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 4/12/12.	4121298.cif
107494	2014-03-19	cif/ Adding structures of 4121298 via cif-deposit CGI script.	4121298.cif