Crystallography Open Database

Information card for entry 4341829

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Coordinates	4341829.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	U50W6P21
Formula	O331 P21 U50 W6
Calculated formula	O331 P21 U50 W6
SMILES	[U]12345([O]6[U]78([O]16)([O]1[U]69%10([O]%11[U]%12%13%14%15([O]%16[U]%17%18%19([O]%20[U]%21%22(=O)([O]%23[U]%24%25%26([O]%27[U]%28%29([O]%25%27)([O]%25[U]%27%30%31(O[U]%32%33%34%35([O]([U]%36%37%38%39([O]%32P(=O)([O]%35[U]%32%35%40%41(=O)([O]%42[U]%43%44%45(=O)(=O)([O]%46[U]%47%48%49%50([O]([U]%51%52%53([O]%54[U]%55(=O)([O]6[O]9%55)(=O)(O[W](O7)(O[U]67([O]9[U]%55%56([O]%57[U]%58%59%60%61(=O)([O]([U]%62%63%64%65([O]%58P([O]%59[U]%58%59%66(=O)([O]%67[U]%68%69%70([O]%71[U]%72%73(=O)([O]%74[U]%75%76%77([O]%78[U]%79%80%81%82(O[U]%83%84%85([O]%86[U]%87%88(=O)([O]%89[U]%90%91(O[W]%92(O[U]%93%94([O]%95[U]%96%97([O]%98[U]%99(=O)([O]%96P([O]2%99)(=O)[O-])(O3)(O%68)(=O)[O]%70P%98(=O)[O-])([O]2[U]3([O]%83[O]%853)(=O)([O]%972)(=O)(O%92)[OH2])(=O)(=O)[O]%94%95)(=O)([O]2[U]3(=O)([O]%90[O]%913)(=O)([O]%932)([O]%13P%11(=O)[O-])[O]%14P%16(=O)[O-])(=O)[OH2])=O)([O]%87%89)(=O)(=O)[OH2])([O]2P([O]%24[U]3%11%132([O]([U]2%14%16([O]%24[U]%68([O]%14%24)([O]%36[O]%38%68)(=O)(=O)(O[W]%14(O[U]%24%36([O]%38[U]%68(=O)([O]%79P%78(=O)[O-])(=O)(O%80)([O]2[O]%16%68)[O]%24%38)([O]2[U]%16%24([O]%38[U]%68%70%78%79([O](P(=O)([O-])[O]%68[U]%68%80%83([O]%85[U]%87(=O)(=O)([O]%62[O]%64%87)(O[W](O[U]%62%64(=O)([O]%68[O]%83%64)([O]%32[O]%41%62)(=O)[OH2])(=O)O[U]%32%41(=O)([O]%63[O]%65%41)([O]%43[O]%44%32)(=O)[OH2])([OH2])[O]%80%85)(=O)(=O)[O]%79P([O]%16%78)(=O)[O-])[U]%16%32%41([O]%43[U]%44(=O)(O[W](O[U]%62%63(=O)(=O)([OH2])([O]%16[O]%32%63)[O]%76[O]%77%62)(O%72)=O)([O]%58[O]%66%44)(=O)([OH2])[O]%41%43)(=O)(=O)[O]%70P%38(=O)[O-])(=O)=O)([O]%16[U]%32(=O)([O]%37[O]%39%32)(O%14)(=O)([OH2])[O]%24%16)(=O)([O]%362)=O)([O])([O])[O])=O)[OH2])(=O)([O]3P(=O)([O-])[O]%26%13)=O)P(=O)([O-])[O]%88%11)(=O)=O)(=O)[O-])(=O)[O]%84%86)(=O)(=O)[O]%82P(=O)([O-])[O]%75%81)(=O)=O)(=O)(=O)[O]%73%74)(=O)([O]%69%71)[OH2])(=O)(=O)[O]%59%67)([O]%60P%57(=O)[O-])=O)(=O)[O-])(=O)=O)P([O]%56%61)(=O)[O-])=O)(=O)([O]4[O]5%55)([O]69)=O)(=O)(=O)([O]%51[O]%527)[OH2])=O)([OH2])[O]%53%54)(=O)(=O)[O]%49P(=O)([O]%45%50)[O-])P(=O)([O]%47[U]23(=O)([O]%27[O]%313)([O]%48P%46(=O)[O]%34%35)([O]3[U]4(O[W](O%21)(O%29)=O)(=O)(=O)([O]23)([O]%17[O]%194)[OH2])=O)[O-])(=O)=O)[O]%40%42)=O)[O-])(=O)=O)P(=O)([O]%30%33)[O-])(=O)=O)(=O)([O]%28%25)=O)(=O)(=O)[OH2])(=O)([O]%22%23)=O)(=O)([O]%18%20)[OH2])(=O)([O]%12P([O]%10%15)(=O)[O-])=O)(=O)=O)([O]81)(=O)=O)(=O)(=O)[OH2])(=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Hybrid Uranium-Transition-Metal Oxide Cage Clusters.
Authors of publication	Ling, Jie; Hobbs, Franklin; Prendergast, Steven; Adelani, Pius O.; Babo, Jean-Marie; Qiu, Jie; Weng, Zhehui; Burns, Peter C.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141201075026001
a	22.66 ± 0.004 Å
b	26.287 ± 0.005 Å
c	39.993 ± 0.007 Å
α	72.184 ± 0.003°
β	88.286 ± 0.003°
γ	68.547 ± 0.002°
Cell volume	21018 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1584
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4341829.cif
179521	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341829.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 {}'	4341829.cif
128240	2014-12-06	cif/ Adding structures of 4341829 via cif-deposit CGI script.	4341829.cif