Crystallography Open Database

Information card for entry 4117330

Preview

Coordinates	4117330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As6 H240 K3.5 Mo18 Na32.5 O336 S18 W54
Calculated formula	As6 Mo18 Na8.25 O261 S18 W54
SMILES	[W]1234(=O)O[W]567([O]84[W]4(O1)(O7)(=O)O[Mo]179([Mo]%10(S1)(S7)(O[W]17%11(O[W]%12%13%14(=O)O[W]%15%16%17(O[W]%18%19(O%12)(=O)O[W]%12%20%21([O]%22%19[W]%19(O%18)(O[W]%18%23(O%16)([O]%17([W](O%15)(O%23)(O%11)(=O)O%10)[As]%22[O]1%14[W](O%13)(O%21)(=O)(O[Mo]1%10([Mo]%11(S1)(S%10)(O[W]1%10%13(O[W]%14%15%16(O[W]%17%21%22(=O)O[W]%23%24%25([O]%26%22[W]%22(O%17)(O%25)(=O)O[Mo]%17%25%27([Mo]%28(S%17)(S%25)(O[W]%17%25%29(O[W]%30%31%32(=O)O[W]%33%34([O]%17%32[As]%17[O]%32%35[W]%36%37(O%31)(=O)O[W]%31%35(O[W]%32(O%36)(O%29)(=O)O%28)(=O)O[Mo]%28%29%32([Mo]%35(S%28)(S%29)(O[W]%28%29%36(O[W]%38%39%40(=O)O[W]%41%42([O]%28%40[As]%28[O]%40%43[W]%44%45(O%39)(=O)O[W]%39%43(O[W]%43%46(O[W]%47(O%38)(O%44)(=O)O[W]([O]%28%43%47)(O%46)(=O)(O[Mo]%28%38([Mo]%43(S%28)(S%38)(O[W]%28%38%44(O[W]%46%47%48(O[W]%49%50%51(=O)O[W]%52%53(=O)(O[W]%54%55%56([O]%53([W](O%52)(O%38)(O%56)(=O)O%43)[As]%38[O]%43%51[W]%51(O%50)(O[W](O%47)([O]%28%48%38)(O%44)(=O)O[Mo]%28%38([Mo]%44(S%28)(S%38)(O[W]%28%38%47(O[W]%48%50(O2)(=O)O[W]([O]%28%50[As]8[O]28[W]%28(O3)(O%48)(=O)O[W]8(O[W]2(O%28)(=O)(O[Mo]23([Mo](S2)(S3)(O[W]23(O[W]8(O%30)(O%37)(=O)O[W]([O]%1728)(O3)(O%31)(=O)O%32)(=O)O%33)(O%34)=O)(O6)=O)O5)(O%47)(=O)O%44)(O4)(=O)(O9)O%38)=O)=O)(O%51)=O)(=O)O[W]%43(O%49)(O%54)(O[Mo]23([Mo](S2)(S3)(O%18)(O%19)=O)(O%55)=O)=O)=O)O%46)=O)=O)=O)(O%42)=O)O%41)(=O)O[Mo]23([Mo](S2)(S3)(O[W]23(O[W]4(O%21)(O%14)(=O)O[W]([O]24[As]%26[O]1%16[W](O%15)(O%22)(=O)(O%27)O%10)(O3)(O%13)(=O)O%11)(=O)O%23)(O%24)=O)(O%39)=O)(O[W]%40(O%45)(O%36)(=O)O%35)=O)(=O)O%29)=O)=O)=O)(=O)O%25)=O)=O)=O)=O)=O)=O)=O)(O%20)=O)O7)=O)(=O)O%12)=O)=O)=O)=O)=O)=O.[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.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
Title of publication	Polyoxometalates Paneling through {Mo~2~O~2~S~2~} Coordination: Cation-Directed Conformations and Chemistry of a Supramolecular Hexameric Scaffold
Authors of publication	Jérôme Marrot; Marie Anne Pilette; Mohamed Haouas; Sébastien Floquet; Francis Taulelle; Xavier López; Josep M. Poblet; Emmanuel Cadot
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1724 - 1737
a	22.217 ± 0.008 Å
b	25.49 ± 0.009 Å
c	37.77 ± 0.015 Å
α	75.41 ± 0.02°
β	85.28 ± 0.02°
γ	83.71 ± 0.02°
Cell volume	20542 ± 13 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	0.1535
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.2562
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117330.cif
74406	2013-02-27	cif/ Adding structures of 4117330 via cif-deposit CGI script.	4117330.cif