Crystallography Open Database

Information card for entry 4339108

Preview

Coordinates	4339108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Cu4 F12 N4 O8
Calculated formula	C28 H32 Cu4 F12 N4 O8
SMILES	[Cu]1234[N](CC[O]52[Cu]267OC(=CC(=[N]6CC[O]62[Cu]28(OC(=CC(=[N]8CC[O]172)C)C(F)(F)F)[O]14[Cu]256[N](CC1)=C(C=C(O2)C(F)(F)F)C)C)C(F)(F)F)=C(C=C(O3)C(F)(F)F)C
Title of publication	Cubane variations: syntheses, structures, and magnetic property analyses of lanthanide(III)-copper(II) architectures with controlled nuclearities.
Authors of publication	Aronica, Christophe; Chastanet, Guillaume; Pilet, Guillaume; Le Guennic, Boris; Robert, Vincent; Wernsdorfer, Wolfgang; Luneau, Dominique
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	15
Pages of publication	6108 - 6119
a	13.839 ± 0.0004 Å
b	12.2627 ± 0.0004 Å
c	22.6302 ± 0.0005 Å
α	90°
β	96.785 ± 0.002°
γ	90°
Cell volume	3813.53 ± 0.19 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for all reflections	0.1087
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.0957
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
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339108.cif
117143	2014-06-14	cif/ Adding structures of 4339108 via cif-deposit CGI script.	4339108.cif