Crystallography Open Database

Information card for entry 4131583

Preview

Coordinates	4131583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H197 As2 Co9 Na25 O269 P6 W45
Calculated formula	C12 H10 As2 Co9 Na16.27 O243 P6 W45
SMILES	P123=[O]4[W]567(O[W]89%10(O[W]%11%12%13(O[W]%14(O8)(O[W]8%15%16(O[W](O9)(O6)(=O)([O]28)O[W]268(O[W]9%17(O7)(O[W]7%18%19(=[O][Co]%20%21%22[O]%23[Co]%24%25([OH2])[O]=[W]%26%27%28(O[W]%29%30%31(O[W]%32%33%34(O[W]%35%36%37(O[W]%38%39%40(O[W]%41(O%33)(O%29)(O[W]%29([O]%33P%42%43[O]%28[W]%28%44(=[O][Co]%45%46%47[O]%48[Co]%49%50([OH2])[O]=[W]%51%52%53([O]%54P%55(=O)[O]%56[W]%57(=[O]%49)(O[W]%49%58%59(O[W]%60%61%62([O]%63%64P%65%66=[O]%59[W]%59%67(O[W]%68%63(O%60)(O[W]%60%64(O%61)(O[W]%61%63%64(O[W](O%68)(O%67)(O[W]%67%68%69(=[O][Co]%70%71([O]%72[Co]([OH2])([O]%21[As](=[O]%50%71)(c%21ccccc%21)[O]%24%47)([O]=9)([O]=6)[O]6P9(=[O]8[W]8(O%16)(O2)(O[W]2%16(O[W]%21(O%14)(O%15)(O[W](O%13)(O[W]4(O%11)(O5)(=O)O%19)(=O)(O[W](O7)(O2)(=O)([O]9%16)=[O]%22)[O]3%21)=O)(=O)=[O][Co]%726([OH2])([O]%20=[As](c2ccccc2)([O]%46[Co]2%23([OH2])([O]=[W]34(O[W]5(O%35)(O%38)(O[W]67(O[W]9(O%32)(O%36)(O[W](O6)(O%30)(O%28)(=O)[O]%31P(=[O]%40%41)([O]%34%379)[O]57)=O)(O[W](=[O]%45)(O3)(O%44)(=O)[O]%424)=O)=O)(O[W]%33(=[O]2)(O%39)(O%29)=O)=O)[O]=%43)[O]%70[Co]2%48([OH2])[O]=[W](O%61)([O]%55%67)(O%69)(O[W]%54(O[W]3([O]%65[W](O%62)(O%51)(O%49)(O3)=O)(O%60)(O%63)=O)(O%53)(=O)=[O]2)=O)[O]=8)=O)[O]%17%18)[O]=[W]%56(O%59)(O%57)(O%68)=O)=O)(=O)[O]%66%64)=O)=O)=O)(O%58)=O)=O)=O)(O%52)=O)=O)(O%27)=O)(O%26)(=O)=[O]%25)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O]1%10%12)=O)=O)=O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Probing Frontier Orbital Energies of {Co<sub>9</sub>(P<sub>2</sub>W<sub>15</sub>)<sub>3</sub>} Polyoxometalate Clusters at Molecule-Metal and Molecule-Water Interfaces.
Authors of publication	Yi, Xiaofeng; Izarova, Natalya V.; Stuckart, Maria; Guérin, David; Thomas, Louis; Lenfant, Stéphane; Vuillaume, Dominique; van Leusen, Jan; Duchoň, Tomáš; Nemšák, Slavomír; Bourone, Svenja D. M.; Schmitz, Sebastian; Kögerler, Paul
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	41
Pages of publication	14501 - 14510
a	25.8088 ± 0.0003 Å
b	25.8336 ± 0.0003 Å
c	27.1598 ± 0.0003 Å
α	78.1282 ± 0.0011°
β	61.7276 ± 0.0014°
γ	60.622 ± 0.0014°
Cell volume	13888.9 ± 0.4 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.0923
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
241760 (current)	2019-11-25	cif/ Adding structures of 4131583 via cif-deposit CGI script.	4131583.cif