Crystallography Open Database

Information card for entry 7218932

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Structure parameters

Common name	NSBBF
Formula	B3 Be3 F4 Na O9 Sr3
Calculated formula	B3 Be3 F4 Na O9 Sr3
SMILES	B([O-])([O-])[O-].[Be+2].[F-].[F-].[Na+].[Sr+2].B([O-])([O-])[O-].B([O-])([O-])[O-].[Be+2].[Be+2].[F-].[F-].[Sr+2].[Sr+2]
Title of publication	Growth and optical properties of the novel nonlinear optical crystal NaSr3Be3B3O9F4
Authors of publication	Wang, Xiaoshan; Liu, Lijuan; Wang, Xiaoyang; Bai, Lei; Chen, Chuangtian
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	925
a	10.4466 ± 0.0013 Å
b	10.4466 ± 0.0013 Å
c	8.3093 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	785.3 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	0.64
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218932.cif
180520	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218932.cif
133150	2015-03-06	cif/ Updating files of 7218932 Original log message: Adding full bibliography for 7218932.cif.	7218932.cif
127956	2014-11-28	cif/ Adding structures of 7218932 via cif-deposit CGI script.	7218932.cif