Crystallography Open Database

Information card for entry 4342219

Preview

Coordinates	4342219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 F6 N2 Ti
Calculated formula	C10 H10 F6 N2 Ti
SMILES	c1(cc[nH+]cc1)c1cc[nH+]cc1.F[Ti](F)(F)(F)([F-])[F-]
Title of publication	On the Origin of the Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MOxF6-x](2-) (x = 1, 2) Building Units.
Authors of publication	Gautier, Romain; Gautier, Régis; Chang, Kelvin B.; Poeppelmeier, Kenneth R.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	4
Pages of publication	1712 - 1719
a	7.0963 ± 0.0005 Å
b	11.8413 ± 0.0006 Å
c	13.1477 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1104.79 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	72
Hermann-Mauguin space group symbol	I b a m
Hall space group symbol	-I 2 2c
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation probe	x-ray
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
179525 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/22.	4342219.cif
132802	2015-03-04	cif/ Updating files of 4342215, 4342216, 4342217, 4342218, 4342219 Original log message: Adding full bibliography for 4342215--4342219.cif.	4342219.cif
130424	2015-02-04	cif/ Adding structures of 4342219 via cif-deposit CGI script.	4342219.cif