Crystallography Open Database

Information card for entry 7015838

Preview

Coordinates	7015838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H67 Fe3 K6.5 N3 Na8.5 O140 Si3 Tb3 W30
Calculated formula	C3 H12 Fe3 K6.5 N3 Na7 O140 Si3 Tb3 W30
SMILES	[W]1234(O[W]567(=O)O[W]89%10(O[W]%11%12%13(O[W]%14%15%16(O[W]%17%18(O[W]%19%20%21(=O)O[W]%22%23(=O)(O%14)=[O][Tb]%14%24%25([O]2[Fe]2%26%27%28[O]%14[W]%14%29%30(O[W]%31%32%33(=O)O[W]%34%35%36(O[W]%37(O[W]%38%39(O%36)(O[W]%36%40(O[W]%41%42(O[W]%43%44(=O)([O]%41[Si]%41([O]%32%35[W](=O)(O%34)(O%43)(O[W](O%38)(=O)(O%36)([O]%39%40%41)O%44)O%33)[O]%28%14%37)=[O][Tb]%14%28([OH2])([OH2])([O]%32[W]%33%34%35(=O)O[W]%36%37%38(=O)=[O][Tb]%39%40%41%43([OH2])([O]%20[Fe]([O]=5)([O]%39[W]5%20%39(O[W]%44%45(O[W]%46%47%48(=O)O[W]%49%50(O[W]%51%52(O[W]%53(O%44)([O]%52([W](=O)(O%51)(O%37)(=[O]%40)O%53)[Si]%37([O]%33%38[Fe]%32([O]=5)([O]%14%36)([O]%42%28)[O]=[W](O%20)(O%49)(=O)([O]%46%50%37)O%48)[O]%39%45)(O%47)=O)(=O)O%34)(=O)O%35)(=[O]%41)=O)=O)([O]%21%22[Si]([O]79[W](O%19)(O6)(O%10)(O%17)=O)([O]3[W](O1)(=[O]%25)(=O)(O8)O%11)[O]%13%16%18)([O]%23%43)[O]=4)[OH2])([O]=%31)[O]=%30)(=[O]%26)=O)(=O)=[O]%27)=O)(=O)([O]%242)O%29)=O)=O)([OH2])([O]=%15)[OH2])(=O)O%12)=O)=O)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.C(CN)N.C(CN)N
Title of publication	Hexameric polyoxometalates decorated by six 3d-4f heterometallic clusters.
Authors of publication	Zhang, Zhi-Ming; Li, Yang-Guang; Yao, Shuang; Wang, En-Bo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	24
Pages of publication	6475 - 6479
a	20.788 ± 0.011 Å
b	35.596 ± 0.017 Å
c	38.39 ± 0.02 Å
α	90°
β	92.015 ± 0.009°
γ	90°
Cell volume	28390 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	10
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290444 (current)	2024-03-12	cif/7: Fixing Z values and formulae	7015838.cif
179862	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/58.	7015838.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7015838.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7015838.cif
21359	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7015837, 7015838 via cif-deposit CGI script.	7015838.cif