Crystallography Open Database

Information card for entry 4331613

Preview

Coordinates	4331613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 N8 O8 U Zn2
Calculated formula	C56 H52 N8 O8 U Zn2
SMILES	[U]123456(Oc7c8[O]1[Zn]19([O]2c2c(C=[N]9CCCC[N]1=Cc8ccc7)cccc2O3)[n]1ccccc1)Oc1c2[O]4[Zn]34([O]5c5c(C=[N]4CCCC[N]3=Cc2ccc1)cccc5O6)[n]1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Synthesis, Structure, and Magnetic Behavior of a Series of Trinuclear Schiff Base Complexes of 5f (UIV, ThIV) and 3d (CuII, ZnII) Ions
Authors of publication	Salmon, Lionel; Thuéry, Pierre; Rivière, Eric; Ephritikhine, Michel
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	83 - 93
a	18.0082 ± 0.0016 Å
b	15.5536 ± 0.0009 Å
c	18.6973 ± 0.0017 Å
α	90°
β	107.037 ± 0.003°
γ	90°
Cell volume	5007.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.133
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
179419 (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 4/33/16.	4331613.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4331613.cif
97743	2014-01-29	cif/ Adding structures of 4331609, 4331610, 4331611, 4331612, 4331613, 4331614, 4331615 via cif-deposit CGI script.	4331613.cif