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Information card for entry 4117330
Preview
Coordinates | 4117330.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | As6 H240 K3.5 Mo18 Na32.5 O336 S18 W54 |
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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 Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4117330.html
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