Crystallography Open Database

Information card for entry 2108350

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Structure parameters

Formula	F7 H12 N3 Ti
Calculated formula	F7 H12 N3 Ti
SMILES	[Ti](F)(F)(F)(F)([F-])[F-].[F-].[NH4+].[NH4+].[NH4+]
Title of publication	Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera
Authors of publication	Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.
Journal of publication	Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
Year of publication	2014
Journal volume	70
Journal issue	6
Pages of publication	924 - 931
a	11.78316 ± 0.00015 Å
b	11.78316 ± 0.00015 Å
c	11.78316 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	1636.01 ± 0.04 Å³
Cell temperature	143 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor R(I) for significantly intense reflections	1.79
Goodness-of-fit parameter for all reflections	2.191
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~~2~
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
218953 (current)	2019-10-01	cif/2/10/ Updated bibliographic information in entries 2106652-2106653, 2108350.	2108350.cif 2108350.hkl
213151	2019-01-16	cif/ hkl/ Adding structures of 2108350 via cif-deposit CGI script.	2108350.cif 2108350.hkl