Crystallography Open Database

Information card for entry 7055674

Preview

Coordinates	7055674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	F6 H6 N Na3 O5 S Ti
Calculated formula	F6 H6 N Na3 O5 S Ti
SMILES	F[Ti](F)(F)(F)([F-])[F-].[NH4+].[O-]S(=O)(=O)[O-].O.[Na+].[Na+].[Na+]
Title of publication	Hydrogen bond-assisted crystallization: structure, growth and characterization of a new mixed-anion transition metal fluoride Na3NH4(TiF6)(SO4)·H2O
Authors of publication	Xu, Dongdong; Zhang, Fangfang; Sun, Yanzhou; Yang, Zhihua; Dong, Xiaoyu; Pan, Shilie
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7407
a	12.925 ± 0.013 Å
b	7.971 ± 0.008 Å
c	9.546 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	983.5 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
186470 (current)	2016-09-10	cif/ Updating files of 7055674 Original log message: Adding full bibliography for 7055674.cif.	7055674.cif
184211	2016-07-05	cif/ Adding structures of 7055674 via cif-deposit CGI script.	7055674.cif