Crystallography Open Database

Information card for entry 4508231

Preview

Coordinates	4508231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Cu F4 Mo N2 O4
Calculated formula	C10 H12 Cu F4 Mo N2 O4
SMILES	F[Mo](F)(F)([F][Cu]1([n]2c(c3cccc[n]13)cccc2)([OH2])[OH2])(=O)=O
Title of publication	Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model
Authors of publication	Gautier, Romain; Poeppelmeier, Kenneth R.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4084
a	7.8477 ± 0.0001 Å
b	14.2825 ± 0.0003 Å
c	12.2493 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1372.96 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0182
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	4508231.cif
88961	2013-10-09	cif/ Adding structures of 4508231 via cif-deposit CGI script.	4508231.cif