Crystallography Open Database

Information card for entry 4117344

Preview

Coordinates	4117344.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	U1U2840R
Formula	K50.93 N16 Na0 O364 U68.49
Calculated formula	K50.96 N16 O364 U68.495
SMILES	[U]12345(=O)(=O)O[U]678(=O)(O[U]9%10%11(=O)(=O)([O]%12[O]9[U]9%13%14%12(=O)(=O)[O]%12[U]%15%16%17(=O)(=O)(O[U]%18%19%20(=O)(O[U]%21%22%23(=O)(=O)([O]%24[O]%21[U]%21%25%26%24(=O)(=O)[O]%24[U]%27%28%29(=O)(=O)(O[U]%30%31%32(=O)(O[U]%33%34%35(=O)(=O)([O]%36[O]%33[U]%33%37%38%36(=O)(=O)[O]%36[U]%39%40%41(=O)(=O)(O[U]%42%43%44(=O)(O[U]%45%46(=O)(=O)([O]%47[U]%48%49(=O)(=O)([O]1[O]3%48)([O]%45%47)[O]1[U]3%45(=O)(=O)(O[U]%47([O]%43[O]%44%47)(=O)(O%34)(O%35)(=O)O3)(O[U]3([O]%34[U]%35(=O)(=O)(O2)(O5)([O]3%34)O[U]23(=O)(=O)(O[U]5([O]%19[O]%205)(=O)(O%10)(O%11)(=O)O3)([O]%25[O]%262)O%35)(=O)(=O)(O%27)(O%29)O%45)[O]%491)(O%42)O[U]12([O]7[O]81)(=O)(O[U]13(=O)(=O)([O]%13[O]%141)(O[U]1([O]5[U]7(=O)(=O)(O%15)(O%17)([O]15)O[U]15(=O)(=O)(O[U]8([O]%31[O]%328)(=O)(O%22)(O%23)(=O)O5)([O]%37[O]%381)O7)(=O)(=O)(O%39)(O%41)O3)O2)(O%46)=O)(=O)O%40)[O]%33%36)O%30)(=O)O%28)[O]%21%24)O%18)(=O)O%16)[OH]9%12)O6)(=O)O4.[U]12345([O]6[U]7(=O)([O]8[U]9%10%11([O]=N%12[O]9[U]9%13%14([O]=%12)(=O)(=O)[O]%12[U]%15([O]%16[U]%17%18%19([O]%20[U]%21%22%23([O]%24[O]%21[U]%21%25%26%24(=O)([O]=N%24[O]%21[U]%21%27%28([O]=%24)(=O)(=O)[O]%24[U]%29%30%31([O]%32[U]%33%34([O]=N%32=[O]%29)(=O)(=O)([O]%29[U]%32([O]%35[U]%36%37([O]%38[U]%39%40([O]%17[O]%18%39)([O]%17[U]%18%39([O]%41[U]%42%43(=O)([O]=N%41=[O]%18)(=O)([O]%10[O]%11%42)[O]%10[U]%11%18([O]3[O]4%11)([O]3[U]4%11%41([O]%42[U]%44(=O)([O]%45[U]%46%47%48([O]=N%49[O]%46[U]%46%50%51([O]=%49)(=O)(=O)[O]%49[U]%52([O]%53[U]%54%55%56([O]%57[U]%58%59%60([O]%61[O]%58[U]%58%62%63%61(=O)([O]=N%61[O]%58[U]%58%64%65([O]=%61)([O]%61[U]%66%67%68([O]%69[U]%70%71([O]%72[U]%73(=O)([O]%30[O]%31%73)(=O)([O]%70%72)(=O)=O)(=O)(=O)([O]%30[O]%71[U]%31%70%30([O]%27[O]%28%31)([O]%27[U]%28%30([O]%31[U]%71(=O)([O]%72[U]%73%74([O]%75[U]%76%77([O]=N%75=[O]%73)(=O)(=O)([O]%73[U]%75([O]%78[U]%79%80([O]%81[U]%82%83([O]%54[O]%55%82)([O]%54[U]%55%82([O]%84[U]%85%86([O]%87[U]%88%89([O]1N(=[O]%88)=[O]5)(=O)(=O)([O]%85%87)[O]%11[O]%41%89)(=O)([O]=N%84=[O]%55)(=O)[O]%47[O]%48%86)(=O)(=O)([O]%46[O]%50%82)[O]%83%54)(=O)(=O)[O]=N%81=[O]%80)(=O)(=O)([O]%75%78)[O]%59[O]%60%79)(=O)(=O)([OH2])([OH2])[O]%77%73)[O]%62[O]%63%76)(=O)(=O)([O]%64[O]%65%74)[O]%71%72)(=O)([O]%28%31)([OH2])[OH2])(=O)(=O)([O]%67[O]%68%30)[O]=N%27=[O]%70)(=O)=O)[O]=N%69=[O]%66)(=O)(=O)[O]%58%61)(=O)=O)=O)(=O)(=O)[O]=N%57=[O]%56)(=O)(=O)[O]%52%53)(=O)(=O)([OH2])([OH2])[O]%51%49)(=O)(=O)[O]%44%45)(=O)([O]4%42)([OH2])[OH2])(=O)(=O)[O]=N3=[O]%18)(=O)(=O)[O]%43%10)(=O)(=O)([O]9[O]%13%39)[O]%40%17)(=O)(=O)[O]=N%38=[O]%37)(=O)(=O)([O]%32%35)[O]%22[O]%23%36)(=O)(=O)([OH2])([OH2])[O]%34%29)[O]%25[O]%26%33)(=O)(=O)[O]%21%24)=O)(=O)(=O)[O]=N%20=[O]%19)(=O)(=O)[O]%15%16)(=O)(=O)([OH2])([OH2])[OH]%14%12)(=O)(=O)[O]78)(=O)([O]26)([OH2])[OH2])(=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[U]
Title of publication	Time-Resolved Self-Assembly of a Fullerene-Topology Core-Shell Cluster Containing 68 Uranyl Polyhedra
Authors of publication	Jie Qiu; Jie Ling; Audrey Sui; Jennifer E. S. Szymanowski; Antonio Simonetti; Peter C. Burns
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1810 - 1816
a	36.258 ± 0.003 Å
b	36.258 ± 0.003 Å
c	27.251 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	35825 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	121
Hermann-Mauguin space group symbol	I -4 2 m
Hall space group symbol	I -4 2
Residual factor for all reflections	0.1301
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.2511
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117344.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 {}'	4117344.cif
74420	2013-02-27	cif/ Adding structures of 4117344 via cif-deposit CGI script.	4117344.cif