Crystallography Open Database

Information card for entry 4329477

Preview

Coordinates	4329477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al2 B8 Ba4 Cl3 Na O18
Calculated formula	Al2 B8 Ba4 Cl3 Na O18
Title of publication	New Nonlinear Optical Crystal: NaBa4Al2B8O18Cl3
Authors of publication	Jianxiu Zhang; Shufeng Zhang; Yicheng Wu; Jiyang Wang
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6682 - 6686
a	12.048 ± 0.0016 Å
b	12.048 ± 0.002 Å
c	6.8165 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	989.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	102
Hermann-Mauguin space group symbol	P 42 n m
Hall space group symbol	P 4n -2n
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1588
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
179397 (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 4/32/94.	4329477.cif
78534	2013-04-02	cif/ Adding structures of 4329477 via cif-deposit CGI script.	4329477.cif