Crystallography Open Database

Information card for entry 4507946

Preview

Coordinates	4507946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al2 B8 Ba4 Br3 Na O18
Calculated formula	Al2 B8 Ba4 Br3 Na O18
Title of publication	Effect of Rigid Units on the Symmetry of the Framework: Design and Synthesis of Centrosymmetric NaBa4(B5O9)2F2Cl and Noncentrosymmetric NaBa4(AlB4O9)2Br3
Authors of publication	Yu, Hongwei; Pan, Shilie; Wu, Hongping; Yang, Zhihua; Dong, Lingyun; Su, Xin; Zhang, Bingbing; Li, Hongyi
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3514
a	12.144 ± 0.005 Å
b	12.144 ± 0.005 Å
c	6.824 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1006.4 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0328
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
179615 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79.	4507946.cif
87764	2013-08-27	cif/ Adding structures of 4507946 via cif-deposit CGI script.	4507946.cif