Crystallography Open Database

Information card for entry 4102581

Preview

Coordinates	4102581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B3 Be Na O6
Calculated formula	B3 Be Na O6
Title of publication	Alkaline Beryllium Borate NaBeB3O6 and ABe2B3O7 (A = K, Rb) as UV Nonlinear Optical Crystals
Authors of publication	Shichao Wang; Ning Ye; Wei Li; Dan Zhao
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	8779 - 8786
a	9.153 ± 0.006 Å
b	11.934 ± 0.008 Å
c	4.372 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	477.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178771 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/25.	4102581.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102581.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102581.cif
25463	2011-09-11	../uploads/cif-deposit/cod/cif Adding structures of 4102581 via cif-deposit CGI script.	4102581.cif