Crystallography Open Database

Information card for entry 4316470

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Coordinates	4316470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H53 F18 N9 O26 S6 U6
Calculated formula	C60 H48 F18 N8 O26 S6 U6
SMILES	C(F)(F)(F)S1(=[O][U]2345[O]6[U]789%10%11%12%13%14([CH]%15[CH]%10[CH]%11=[CH]%12[CH]7=[CH]%13[CH]%14=[CH]%15)[O]7[U]%10%11%12([O]3[U]3%13%14([O]2[U]2%156([O]=S(C(F)(F)F)(O[U]7([O]=S(C(F)(F)F)(O%11)=O)([O]82)([O]%12%13)[O]%14%15)=O)([O]=S(C(F)(F)F)(O3)=O)O1)[O]=S(C(F)(F)F)(O%10)=O)([O]=S(C(F)(F)F)(O4)=O)[O]59)=O.c1ccccn1.n1ccccc1.n1ccccc1.n1ccccc1.c1ccccc1.c1ccccn1.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Formation of Uranium(IV) Oxide Clusters from Uranocene [U(η8-C8H8)2] and Uranyl [UO2X2] Compounds
Authors of publication	Jean-Claude Berthet; Pierre Thuéry; Michel Ephritikhine
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8173 - 8177
a	14.9595 ± 0.0006 Å
b	23.7905 ± 0.0016 Å
c	24.404 ± 0.0013 Å
α	90°
β	103.598 ± 0.004°
γ	90°
Cell volume	8441.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
179244 (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 4/31/64.	4316470.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 {}'	4316470.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316470.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316470.cif
9668	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316470 via cif-deposit CGI script.	4316470.cif