Crystallography Open Database

Information card for entry 4342216

Preview

Coordinates	4342216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 F4 Mo N2 O6
Calculated formula	C10 H16 F4 Mo N2 O6
SMILES	c1c(O)cc[nH+]c1.F[Mo](=O)(F)(F)(F)=O.O.c1cc(cc[nH+]1)O.O
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	14.0496 ± 0.0005 Å
b	9.529 ± 0.0003 Å
c	13.2486 ± 0.0005 Å
α	90°
β	121.024 ± 0.002°
γ	90°
Cell volume	1519.98 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0213
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4342216.cif
132802	2015-03-04	cif/ Updating files of 4342215, 4342216, 4342217, 4342218, 4342219 Original log message: Adding full bibliography for 4342215--4342219.cif.	4342216.cif
130419	2015-02-04	cif/ Adding structures of 4342216 via cif-deposit CGI script.	4342216.cif