Crystallography Open Database

Information card for entry 4310855

Preview

Coordinates	4310855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H57 N11 O23 U2
Calculated formula	C32 H57 N11 O23 U2
SMILES	[U]123(=O)(=O)(ON(=[O]1)=O)(ON(=[O]2)=O)[O]=C1O[U]24(=O)(ON(=[O]4)=O)([O]=C1O3)(ON(=[O]2)=O)=O.O.N(=O)(=O)[O-].C[n+]1cn(cc1)CCCCCC.C[n+]1cn(cc1)CCCCCC.Cn1c[n+](cc1)CCCCCC
Title of publication	A Structural and Electrochemical Investigation of 1-Alkyl-3-methylimidazolium Salts of the Nitratodioxouranate(VI) Anions [{UO2(NO3)2}2(μ4-C2O4)]2-, [UO2(NO3)3]-, and [UO2(NO3)4]2-
Authors of publication	Antonia E. Bradley; Christopher Hardacre; Mark Nieuwenhuyzen; William R. Pitner; David Sanders; Kenneth R. Seddon; Robert C. Thied
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2503 - 2514
a	14.722 ± 0.003 Å
b	32.631 ± 0.007 Å
c	10.587 ± 0.002 Å
α	90°
β	96.555 ± 0.005°
γ	90°
Cell volume	5052.7 ± 1.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.2117
Residual factor for significantly intense reflections	0.1506
Weighted residual factors for significantly intense reflections	0.4105
Weighted residual factors for all reflections included in the refinement	0.4463
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179147 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/08.	4310855.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 {}'	4310855.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310855.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310855.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310855.cif
2347	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310855 via cif-deposit CGI script.	4310855.cif