Crystallography Open Database

Information card for entry 4507947

Preview

Coordinates	4507947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B10 Ba4 Cl F2 Na O18
Calculated formula	B10 Ba4 Cl F2 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	6.7397 ± 0.0017 Å
b	11.422 ± 0.003 Å
c	11.448 ± 0.003 Å
α	90°
β	91.906 ± 0.003°
γ	90°
Cell volume	880.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4507947.cif
87765	2013-08-27	cif/ Adding structures of 4507947 via cif-deposit CGI script.	4507947.cif