Crystallography Open Database

Information card for entry 7001426

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Coordinates	7001426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As6 Cl Cs3.9 Eu6 H228 Na22.5 O315.5 W63
Calculated formula	As6 Cl Cs3.9 Eu6 Na22.5 O315.5 W63
SMILES	[As]12[O]34[W]567(O[W]894(O[W]4%10%11(O[W]%12%13%14(O[W]%15%16(=O)=[O][Eu]%17%18%19%20([O]=[W]%21%22(O4)(O8)=[O][Eu]48([O]=%15)([O]=[W]3(O9)(=O)(O[W]39(=O)(=[O]4)O[W]4(O%16)(=O)(O%12)[O]13[W](O9)(O4)(=O)(O6)O[W]([O]2%10%13)(O%11)(O%14)(=O)O7)O5)([O]=[W]1234O[W]5679O[W]%10(=[O]8)(O[W]8%11%12(O[W]%13%14(O[W]%15%16(O[W]%23%24(O[W]%25%26(O%21)(=O)O[W]%21(O8)(O%10)(=O)[O]8%25[As]%10[O]%11%13[W]%11(O%14)(O%12)(O[W]([O]%15%23%10)(O%24)(O%16)(O[W]8(O%21)(O%26)(O%11)=O)=O)=O)(O%22)=O)(=[O]%17)=O)(=[O]%18)=[O][Eu]8%10%11%12([O]=[W]%13%14%15%16O[W]%17%18%21(O[W]%22%23%24(O[W]%25%26%27(O[W]%28%29%30(O[W]%31%32%33(O[W]%34%35%36(O[W]%37(O2)(=O)(=[O][Eu]([O]=7)([O]=%34)([OH2])([OH2])([OH2])([O]=%29)[O]=%21)[O]23[As]3[O]7%21[W]%29(O9)(=O)(O1)O[W]%21(O%31)(=O)(O%28)O[W]17(O%29)(O[W]2(O4)(O%37)(O[W]([O]%32%353)(O%36)(O%33)(O1)=O)=O)=O)=O)=O)=[O][Eu]1([O]=6)([O]=[W]234(O[W]6(O%22)(O%17)(=[O][Eu]79%17([O]=%14)([O]=[W]%14%21(O[W]%22%28%29(O[W]%31%32(O[W]%33%34(=[O]%20)(O[W]%20%35(O%16)(=O)O[W]%16%36(O%15)(O[W]%15(O%22)(=O)(O%14)[O]%14%16[As]%16[O]%33%20[W]%20(O%34)(O%35)(=O)O[W]([O]%28%31%16)(O%29)(O%32)(O[W]%14(O%36)(O%15)(=O)O%20)=O)=O)=[O]8)(=[O]%10)=O)=O)(O[W]8%10%14(=O)O[W]%15%16(O%21)(=O)O[W]%20%21%22(O[W](O[W]%28%29(O%20)(=O)O[W]%20%31(=[O]7)(=O)O[W]7(=[O]9)(=O)(O8)[O]8%10[As]9[O]%28%20[W]%10(O%31)(O[W]8(O%14)(O7)(O[W]([O]%15%219)(O%16)(O%22)(O%10)=O)=O)(=O)O%29)(=[O]%11)(=[O]%17)=O)=O)=[O]%12)([OH2])[OH2])O[W]78(O3)(O[W]39%10(O[W]%11(O%30)(O[W](O2)(=[O]1)(=O)(O3)[O]%10%11[As]([O]468)[O]%24%26[W](O%23)(O9)(O7)(=O)O%27)(=O)O%25)=O)=O)=O)([O]=%18)([OH2])([OH2])[OH2])=O)=O)O%13)([OH2])[OH2])=O)(O5)=[O]%19)([OH2])[OH2])([OH2])[OH2])=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.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.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Cs+].[Cs+].[Cs+].[Cs+].[Cl-]
Title of publication	Caesium-templated lanthanoid-containing polyoxotungstates
Authors of publication	Hussain, Firasat; Spingler, Bernhard; Conrad, Franziska; Speldrich, Manfred; Kögerler, Paul; Boskovic, Colette; Patzke, Greta R.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4423 - 4425
a	23.449 ± 0.0007 Å
b	25.1518 ± 0.0006 Å
c	28.4179 ± 0.0008 Å
α	113.159 ± 0.002°
β	105.627 ± 0.002°
γ	92.065 ± 0.002°
Cell volume	14648.2 ± 0.8 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2165
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7001426.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001426.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001426.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001426.cif