Crystallography Open Database

Information card for entry 4317568

Preview

Coordinates	4317568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As2 Fe4 H84 Na6 O108 W18
Calculated formula	As2 Fe4 Na6 O108 W18
SMILES	[W]12345O[W]678(=O)O[W]9%10%11(=O)O[W]%12%13%14(=O)O[W]%15(O6)(O9)(=O)[O]%10%14[As]6[O]28[W]2(O7)(O4)(O[W]47(O%11)(O[W]89(O%13)(O[W](O2)(O4)(=O)([O]678)=[O][Fe]2([OH2])([OH2])([O]=[W]467(O[W]8%10%11(O[W]%13%14%16(O[W]%17%18%19(O[W](O8)(O%13)(=O)([O]%16%19[As]8[O]6%10[W]6(O4)(O[W]4%10(O[W]%13(O[W](O6)(O4)(=O)([O]8%10%13)=[O]2)(=O)(O%18)=[O][Fe]([O]=1)([OH2])([OH2])([OH2])[O]=%17)(=O)O%14)(=O)O%11)=[O][Fe]([OH2])([O]=3)([O]=%15)([OH2])[O]=7)=O)=O)=O)=[O][Fe]([OH2])([OH2])([OH2])([O]=%12)[O]=9)[O]=5)=O)=O)=O.[Na+].O.O.[Na+].O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Synthesis and Characterization of Iron()-Substituted, Dimeric Polyoxotungstates, [Fe~4~(H~2~O)~10~(β-XW~9~O~33~)~2~]^n-^ (n = 6, X = As^III^, Sb^III^; n = 4, X = Se^IV^, Te^IV^)
Authors of publication	Ulrich Kortz; Masha G. Savelieff; Bassem S. Bassil; Bineta Keita; Louis Nadjo
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	783 - 789
a	20.2493 ± 0.0018 Å
b	15.2678 ± 0.0013 Å
c	16.0689 ± 0.0014 Å
α	90°
β	95.766 ± 0.002°
γ	90°
Cell volume	4942.8 ± 0.7 Å³
Cell temperature	167 ± 2 K
Ambient diffraction temperature	167 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
179255 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/75.	4317568.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317568.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317568.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317568.cif
13843	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317568 via cif-deposit CGI script.	4317568.cif