Crystallography Open Database

Information card for entry 4345365

Preview

Coordinates	4345365.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LiNaU20P6
Chemical name	U-P cluster
Formula	Li Na18 O162 P6 S U20
Calculated formula	Li Na18 O162 P6 S U20
SMILES	O1P2(=O)O[U]3456(=O)(=O)[O]7[O]4[U]4897(=O)(=O)[O]7[U]%10%11%12([O]%13[U]%14%15%16(OP(O3)(=O)O[U]3%171([O]1[O]%17[U]%17%18%191(=O)([O]1[U]%20%21%22(OP%23(=O)O[U]%24%25%26%27(OP%28(=O)O[U]%29%30(=O)([O]%31[U]%32%33%34([O]%35[O]%32[U]%32%36%35(=O)(=O)([O]%35[U]%37%38([O]%14[O]%16%37)(=O)(=O)([O]%14[O]%38[U]%16%37%38%14(OP%14(=O)O[U]%39%40(OP(O%16)(=O)O%12)([O]%11[O]%40)([O]%11[O]%39[U]%12%16%11(=O)([O]%11[U]%39([O]%40[U]%41(O%14)([O]%38[O]%37)([O]%33[O]%34%41)(=O)([O]%39%40)=O)(=O)(O%28)([O]%26O%25)([O]%16%11)=O)([O]%11[O]%12[U]%12%14%11(=O)([O]4[O]9%12)([O]4[U]9%11([O]%12[U]%16([O]%20[O]%22%16)([O]5O6)(=O)(O2)([O]9%12)=O)(=O)([O]%24[O]%27%11)(=O)[O]%144)=O)=O)(=O)=O)(=O)=O)[O]%36%35)[O]%18[O]%19%32)(=O)(=O)[O]%30%31)(O%23)([O]%21O%29)=O)(=O)=O)(=O)([O]%171)=O)=O)(O[O]%153)(=O)=O)(=O)([O]%10%13)=O)(=O)(=O)[O]87.[Li+].O.O.O.O.S(=O)([O-])([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[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.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Sulfate-Centered Sodium-Icosahedron-Templated Uranyl Peroxide Phosphate Cages with Uranyl Bridged by μ-η(1):η(2) Peroxide.
Authors of publication	Qiu, Jie; Spano, Tyler L.; Dembowski, Mateusz; Kokot, Alex M.; Szymanowski, Jennifer E. S.; Burns, Peter C.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	1874 - 1880
a	31.882 ± 0.004 Å
b	17.584 ± 0.002 Å
c	31.647 ± 0.004 Å
α	90°
β	111.001 ± 0.0015°
γ	90°
Cell volume	16563 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
192933 (current)	2017-03-04	cif/ Adding structures of 4345365, 4345366 via cif-deposit CGI script.	4345365.cif