Crystallography Open Database

Information card for entry 7001427

Preview

Coordinates	7001427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As6 Cl3 Cs2.9 Gd6 H144 Na15.5 O278 W63
Calculated formula	As6 Cl3 Cs2.9 Gd6 Na15.5 O278 W63
SMILES	O=[W]123=[O][Er]4567([O]=[W]89%10(O[W]%11%12(O2)(=O)O[W]2%13(O[W]%14%15%16(O[W]%17%18(O[W]%19(O8)(=[O]4)(=O)[O]4%17[As]8[O]9%11[W]9(O%12)(O%10)(O[W]([O]2%158)(O%16)(O%13)(O[W]4(O%19)(O%18)(O9)=O)=O)=O)(O[W]24(O%14)(=[O]5)=[O][Er]589([O]=1)([OH2])([O]=[W]1%10%11(O[W]%12%13(O4)(O[W]4%14(O2)(O[W]2%15%16(O[W]%17%18%19(O[W]%20(O1)(=[O]5)(=[O][Er]15%21%22([O]=[W]%23%24%25%26O[W]%27%28%29(=[O][Er]%30%31%32([O]=[W]%33%34%35(O[W](=[O]6)(O%17)(O2)(=[O]8)O%33)=[O][Er]26([OH2])([OH2])([O]=%27)([O]=[W]8%17%27(O[W]%33%36(O[W]%37%38(O[W]%39%40%41(O[W]%42(O[W]%43%44%45(O[W]%46%47(O[W]%48%49(O[W]%50%51(O%35)(=[O]7)O[W]7%35(O%34)(=O)O[W]%34(O%43)(O%42)(=O)[O]%427[As]7[O]%48%50[W]%43(O%51)(O%49)(O[W]([O]%44%467)(O%47)(O%45)(O[W]%42(O%34)(O%35)(O%43)=O)=O)=O)(=O)=[O]%30)(=[O]%31)=O)=O)(=[O]%32)(=[O]6)O[W]67(=O)(O%39)O[W]%30(O8)(=[O]2)(=O)[O]26[As]6[O]%37%40[W]8(O%41)(O%38)(O[W]2(O%30)(O7)(O[W]([O]%17%336)(O%36)(O%27)(O8)=O)=O)=O)=O)(=O)O%28)(=[O][Er]267([OH2])([OH2])([O]=[W]8(=[O]%22)(O[W]%17%22%27(O[W]%28%30%31(O[W]%32(O[W]%33%34%35(O[W]%36%37(O[W]%38%39(O[W]%40%41(O%23)(O[W]%23%42(O[W]%43(O%33)(O%32)(=O)[O]%32%23[As]%23[O]%38%40[W]%33(O%41)(O%39)(O[W]%32(O%43)(O%42)(O[W]([O]%34%36%23)(O%37)(O%35)(O%33)=O)=O)=O)(O%24)=O)=O)(=[O]9)=[O]1)(=[O]5)=O)=O)(=[O]%21)(=[O]2)O[W]12(=O)(O%28)O[W]59(O[W]%21%23(O[W]%24(O%17)(O8)(=O)[O]8%21[As]%17[O]%22%30[W]%21(O%31)(O%27)(O[W]([O]15%17)(O9)(O2)(O[W]8(O%24)(O%23)(O%21)=O)=O)=O)(=[O]6)=O)(=[O]7)=O)=O)=O)=O)[O]=%26)O%29)=O)[OH2])([OH2])([OH2])[OH2])O%25)([OH2])[OH2])[O]1%18[As]2[O]4%15[W]4(O%14)(O%16)(O[W]([O]%10%122)(O%13)(O%11)(O[W]1(O%20)(O%19)(O4)=O)=O)=O)=O)=O)=O)=O)=O)[OH2])=O)=O)(O3)=O)=O)([OH2])[OH2].O.O.O.O.O.O.O.O.O.[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.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Cs+].[Cs+].[Cl-].[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	24.0763 ± 0.0004 Å
b	26.1972 ± 0.0005 Å
c	30.7616 ± 0.0007 Å
α	75.46 ± 0.002°
β	68.114 ± 0.002°
γ	89.526 ± 0.002°
Cell volume	17348.5 ± 0.7 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	0.263
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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.	7001427.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001427.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001427.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001427.cif