Crystallography Open Database

Information card for entry 4331724

Preview

Coordinates	4331724.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NaKU22PO3
Formula	K10.06 Na4.01 O190 P20 U22
Calculated formula	K10.048 Na4.02 O190 P20 U22
SMILES	[U]1234([O]=P5O[U]678([O]=P9O[U]%10%11([O]=P%12O[U]%13%14(OP(O[U]%15%16([OH2])([O]6[O]8%15)([O]6[U]8%15([OH2])([O]%17[U]%18%19([O]=P%20O[U]%21%22%23([O]%24[U]%25([OH2])([O]%26[U]%27([OH2])([O]%13[O]%14%27)(=O)(OP(=O)O[U]%13%14([O]%27[U]%28%29([OH2])(OP(O[U]%30(O=P(O2)O%10)([O]2[U]%10([OH2])(OP(O1)=O)([O]%302)(=O)(=O)[O]1[U]2%30([OH2])([O]%31[U]%32%33(O=P%34O[U]%35(=O)([O]%36[U]%37([OH2])([O]%38[U]%39([O]3[O]4%39)(=O)(=O)([O]%37%38)([OH2])OP(=O)O7)([O]%35%36)(=O)(OP(=O)O%33)=O)(=O)([O]=P(O[U]3(=O)(O%34)(O%20)([O]=P(O%32)O[U]4([O]7[U]%20([O]%28[O]%29%20)([O]47)(OP(O%21)=O)([OH2])(=O)=O)(=O)(=O)(OP(O%30)=O)[O]=P(O%23)O3)=O)O%19)OP(=O)O%15)(=O)([O]2%31)=O)(=O)(=O)[O]%101)([O]=P(O%13)O%11)(=O)=O)=O)(=O)([O]%14%27)=O)(O%12)(=O)=O)([O]%25%26)=O)([O]%22%24)(OP(O%18)=O)(=O)=O)(=O)=O)([O]8%17)(=O)=O)(=O)([O]%166)=O)(=O)=O)=O)(=O)(O9)=O)(O5)(=O)=O)(=O)=O)(=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Time-Resolved Assembly of Chiral Uranyl Peroxo Cage Clusters Containing Belts of Polyhedra
Authors of publication	Jie Qiu; Kevin Nguyen; Laurent Jouffret; Jennifer E. S. Szymanowski; Peter C. Burns
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	337 - 345
a	21.601 ± 0.004 Å
b	30.034 ± 0.006 Å
c	35.349 ± 0.006 Å
α	90°
β	96.311 ± 0.002°
γ	90°
Cell volume	22794 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
179420 (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 4/33/17.	4331724.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 {}'	4331724.cif
97834	2014-01-29	cif/ Adding structures of 4331724 via cif-deposit CGI script.	4331724.cif