Crystallography Open Database

Information card for entry 4116533

Preview

Coordinates	4116533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H76 Na14 O110 P2 U2 W18
Calculated formula	Na12.8 O110 P2 U2 W18
SMILES	P123=[O][W]45(O[W]678([O]2[W]29(O[W]%10%11%12(O[W]%13(=O)([O]1%10[W]1(O%12)(=O)(O%13)O[W]%10%12([O]3[W](O2)(=O)(O%11)(=O)O%10)(=O)[O]2[U]3(=O)(=O)([O]=[W]%10%11%13([O]%14P%15%16=[O][W]%17(O[W]%18%19(=O)(O[W]%20%21%22([O]%15%18[W]%15(O%20)(=O)(O%19)O[W]%18%19([O]%16[W](O[W]%14(O%21)(=O)(O%11)=[O]3)(=O)(O%22)(=O)O%18)(=O)[O]3[U](=O)([O]=7)([O]=9)(=O)([O]=%19)[O]=[W]3(=O)(O%15)O%17)=O)O%10)(=O)(O%13)=O)=O)([O]=%12)[O]=[W]2(=O)(O1)O5)(O6)O4)=O)(=O)O8)=O)(=O)=O.[Na+].[Na+].O.[Na+].O.[Na+].O.[Na+].[Na+].O.[Na+].O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Cation-Directed Structure Changes in Polyoxometalate Chemistry. Equilibria between Isomers of Bis(9-tungstophosphatodioxouranate(VI)) Complexes
Authors of publication	Kee-Chan Kim; Michael T. Pope
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8512 - 8517
a	16.6797 ± 0.0008 Å
b	14.6412 ± 0.0007 Å
c	21.2925 ± 0.001 Å
α	90°
β	112.26 ± 0.001°
γ	90°
Cell volume	4812.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
178936 (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 4/11/65.	4116533.cif
72658	2013-01-25	cif/ Adding structures of 4116533 via cif-deposit CGI script.	4116533.cif