Crystallography Open Database

Information card for entry 4335516

Preview

Coordinates	4335516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 F20 N8 Ti4
Calculated formula	C12 H20 F20 N8 Ti4
SMILES	c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.[F]1[Ti](F)(F)([F][Ti]([F][Ti]([F][Ti]1(F)(F)(F)F)(F)(F)(F)F)(F)(F)(F)F)(F)F.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1
Title of publication	Crystal Structures and Raman Spectra of Imidazolium Poly[perfluorotitanate(IV)] Salts Containing the [TiF6]2-, ([Ti2F9]-)\ιnfty, and [Ti2F11]3- and the New [Ti4F20]4- and [Ti5F23]3- Anions
Authors of publication	Igor M. Shlyapnikov; Hélène P. A. Mercier; Evgeny A. Goreshnik; Gary J. Schrobilgen; Zoran Mazej
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8315 - 8326
a	8.791 ± 0.003 Å
b	9.971 ± 0.004 Å
c	10.126 ± 0.004 Å
α	118.808 ± 0.008°
β	92.366 ± 0.003°
γ	113.595 ± 0.008°
Cell volume	681.7 ± 0.5 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335516.cif
101449	2014-02-14	cif/ Adding structures of 4335516 via cif-deposit CGI script.	4335516.cif