Crystallography Open Database

Information card for entry 4507133

Preview

Coordinates	4507133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 Cu F6 Hf N4 O2.5
Calculated formula	C20 Cu F6 Hf N4 O2.5
SMILES	[Hf](F)(F)(F)(F)([F-])[F-].[Cu]12([n]3c(c4[n]2cccc4)cccc3)([n]2c(c3[n]1cccc3)cccc2)[OH2].O.O
Title of publication	From Racemic Units to Polar Materials
Authors of publication	Gautier, Romain; Norquist, Alexander J.; Poeppelmeier, Kenneth R.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6267
a	20.542 ± 0.0008 Å
b	14.8692 ± 0.0005 Å
c	15.0844 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4607.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4507133.cif
102833	2014-02-24	cif/4 Fixing several formula and Z values.	4507133.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507133.cif
71979	2013-01-21	cif/ Adding structures of 4507133 via cif-deposit CGI script.	4507133.cif