Crystallography Open Database

Information card for entry 4117900

Preview

Coordinates	4117900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu F4 H14 O8 V
Calculated formula	Cu F4 H14 O8 V
SMILES	[Cu]([O]=[V](F)(F)(F)(F)[OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O
Title of publication	The Role of Polar, Lamdba (Λ)-Shaped Building Units in Noncentrosymmetric Inorganic Structures
Authors of publication	Martin D. Donakowski; Romain Gautier; Jeongho Yeon; Donald T. Moore; Juan C. Nino; P. Shiv Halasyamani; Kenneth R. Poeppelmeier
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7679 - 7689
a	15.63155 ± 0.00015 Å
b	8.22032 ± 0.00008 Å
c	7.366 ± 0.00007 Å
α	90°
β	90°
γ	90°
Cell volume	946.504 ± 0.016 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0124
Residual factor for significantly intense reflections	0.012
Weighted residual factors for significantly intense reflections	0.0329
Weighted residual factors for all reflections included in the refinement	0.0339
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	4117900.cif
75038	2013-03-06	cif/ Adding structures of 4117900 via cif-deposit CGI script.	4117900.cif