Crystallography Open Database

Information card for entry 7005949

Preview

Coordinates	7005949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As4 Ce4 H100 K5 Mn0.5 Na18 O199 W41
Calculated formula	As4 Ce4 K5 Mn0.5 Na16.21 O168.53 W41
SMILES	[W]1234(O[W]567([O]89[W]%10%11(O[W]%12%13%14([O]%15%16[W]%17%18(O[W]%19%15(=O)(O[W]%15(=O)([O]3([W](O1)(=[O][Ce]13%20%21%22([O]%23[W]%24%25([O]%26[Ce]%27%28%29%30([O]=[W]%31%32%33([O]%34%35[W]%36%37(O[W]%38%34(=O)(O[W]%34%39%40(O[W]%41%42(O[W]%43(=O)(O%31)([O]%31%41[W]%41(=O)(=[O][Ce]%44%45%46%47%26([O]%24[Ce]%24%26%23([O]=[W](=[O]3)(O%11)(O%12)=O)([O]=[W]3%11%12([O]%23%48[W]%49%50(=O)(O[W]%51%23(O3)(=O)O[W]3%23%52([O]%53%54[W](=O)(=[O]%47)(O%23)(O[W]%53(O3)(=O)(O%49)O[W](=O)(=[O]%44)(=[O]%24)O%50)O[W]3%23(O[W]%24(=O)(O[W]([O]3%24[As]%48%54)(O%23)(=O)(=[O]%26)O%12)(O%51)O%52)(=[O]%46)=O)=O)O%11)=O)([O]=2)[O]=5)[O]=[W](O[W]2(O%36)([O]%39([W](O%34)(=[O]%45)(=O)(O2)O%41)[As]%35%31)(O%40)=O)(=O)(=[O]%28)O%37)(O%42)O%43)=[O]%29)(=O)O%38)=O)O%33)(O%32)=O)=O)([O]%21%25)[O]=[W]235(=O)O[W]%11%12(O[W]%21%23(O[W]%24%25(O[W]%26%28(O[W]%29%31(O[W]%32%33(=O)(O[W](=[O]%27)(=[O]%22)(O%29)=O)[O]%22([W](=[O]%20)(=O)(O%21)(O%32)O[W]%22(=O)(O%26)(O%24)O%33)[As]([O]%11%23%25)[O]3%28%31)(O5)=O)(=O)O2)(O%12)=O)(=[O]1)=O)(=[O]%30)=O)=O)[O]=%18)(=O)(O%17)O%15)[As]9%16)(O[W]8(O%10)(O6)(=O)O%19)O4)O%14)(O%13)=O)=O)(=O)O7)=O)=[O][Mn]([OH2])([OH2])([O]=[W]1234O[W]567([O]89[W]%10%11(O[W]%12%13%14([O]%15%16[W]%17%18(O[W]%19%15(=O)(O[W]%15(=O)([O]3([W](O1)(=[O][Ce]13%20%21%22([O]%23[W]%24%25([O]%26[Ce]%27%28%29%30([O]=[W]%31%32%33([O]%34%35[W]%36%37(O[W]%38%34(=O)(O[W]%34%39%40(O[W]%41%42(O[W]%43(=O)(O%31)([O]%31%41[W]%41(=O)(=[O][Ce]%44%45%46%47%26([O]%24[Ce]%24%26%23([O]=[W](=[O]3)(O%11)(O%12)=O)([O]=[W]3%11%12([O]%23%48[W]%49%50(=O)(O[W]%51%23(O3)(=O)O[W]3%23%52([O]%53%54[W](=O)(=[O]%47)(O%23)(O[W]%53(O3)(=O)(O%49)O[W](=O)(=[O]%44)(=[O]%24)O%50)O[W]3%23(O[W]%24(=O)(O[W]([O]3%24[As]%48%54)(O%23)(=O)(=[O]%26)O%12)(O%51)O%52)(=[O]%46)=O)=O)O%11)=O)([O]=2)[O]=5)[O]=[W](O[W]2(O%36)([O]%39([W](O%34)(=[O]%45)(=O)(O2)O%41)[As]%35%31)(O%40)=O)(=O)(=[O]%28)O%37)(O%42)O%43)=[O]%29)(=O)O%38)=O)O%33)(O%32)=O)=O)([O]%21%25)[O]=[W]235(=O)O[W]%11%12(O[W]%21%23(O[W]%24%25(O[W]%26%28(O[W]%29%31(O[W]%32%33(=O)(O[W](=[O]%27)(=[O]%22)(O%29)=O)[O]%22([W](=[O]%20)(=O)(O%21)(O%32)O[W]%22(=O)(O%26)(O%24)O%33)[As]([O]%11%23%25)[O]3%28%31)(O5)=O)(=O)O2)(O%12)=O)(=[O]1)=O)(=[O]%30)=O)=O)[O]=%18)(=O)(O%17)O%15)[As]9%16)(O[W]8(O%10)(O6)(=O)O%19)O4)O%14)(O%13)=O)=O)(=O)O7)=O)([OH2])[OH2].[K+].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[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.[K+].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[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
Title of publication	Building block approach to nanostructures: step-by-step assembly of large lanthanide-containing polytungstoarsenate aggregates.
Authors of publication	Chen, Weilin; Li, Yangguang; Wang, Yonghui; Wang, Enbo; Su, Zhongmin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	38
Pages of publication	4293 - 4301
a	20.636 ± 0.004 Å
b	23 ± 0.004 Å
c	25.039 ± 0.004 Å
α	81.991 ± 0.003°
β	73.333 ± 0.003°
γ	74.835 ± 0.003°
Cell volume	10962 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2194
Residual factor for significantly intense reflections	0.0972
Weighted residual factors for significantly intense reflections	0.2047
Weighted residual factors for all reflections included in the refinement	0.277
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7005949.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005949.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005949.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7005949.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005949.cif