Crystallography Open Database

Information card for entry 4121563

Preview

Coordinates	4121563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As4 Co16 H120 Na28 O218 P4 W36
Calculated formula	As4 Co16 Na12 O217.96 P4 W36
SMILES	[W]1234([O]56[W]78(=[O][Co]9%106([O]=P6%11[O]%12%13[Co]%14%15%16%17[O]9[Co]9%18%19%20[O]%21%22=[As]%235[O]5%24[W]%25%26(O[W]%275(O7)(O[W]5%24(O[W]7%24([O]%28%23[W](O8)(O%24)(=[O][Co]%28([O]=P8%23O[Co]%24%28%29%30[O]%31%32[W]%33%34(O[W]%35%36%37([O]%38%39=[As]%40%32[O]%32%41[W]%42(O[W]%43%44%32(O[W]%31(=[O]%24)(O%33)(=O)O[W]%24%31([O]%32%40[W]%33%40(=[O][Co]%45%32(O6)([O]%30[Co]6%30%32%12[O]%28[Co]%39([O]=P%12%28O[Co]%39%46%47%48[O]%49%50[W]%51%52(O[W]%53%54%55([O]%56%57=[As]%58%50[O]%50%59[W]%60(O[W]%61%62%50(O[W]%49(=[O]%39)(O%51)(=O)O[W]%39%49([O]%50%58[W]%51%58(=[O][Co]%63%64%50([O]=P%50(O[Co]%65%66%67%68[O]%69%70[W]%71%72(O[W]%73%74%75([O]%76%77=[As]%78%70[O]%70%79[W]%80(O[W]%81%82%70(O[W]%69(=[O]%65)(O%71)(=O)O[W]%65%69([O]%70%78[W]%71%78(=[O][Co]%83%70(O%28)([O]%68[Co]%28%68%13([O]%66[Co]%77(O%11)([O]=%73)([O]%83%68)[O]=[W]%76(O%78)(O%74)(O[W]%79(O%81)(O%71)(O%80)=O)=O)[O]%15%50[Co]%11([O]%1486)([O]%46[Co]%57(O%23)([O]=%53)([O]%64%11)[O]=[W]%56(O%58)(O%54)(O[W]%59(O%61)(O%51)(O%60)=O)=O)([O]%30%12%28)[O]%48%63)[O]=%69)(O%65)=O)(O%82)=O)=O)(O%72)(=O)O%75)=O)(=[O]%67)=O)O9)[O]=%49)(O%39)=O)(O%62)=O)=O)(O%52)(=O)O%55)=O)(=[O]%47)=O)([O]=%35)([O]%45%32)[O]=[W]%38(O%40)(O%36)(O[W]%41(O%43)(O%33)(O%42)=O)=O)[O]=%31)(O%24)=O)(O%44)=O)=O)(O%34)(=O)O%37)=O)(=[O]%29)=O)([O]=7)([O]%10%16)[O]%17%19)(O%27)=O)(=O)O[W]%21(O[W]%22(O1)(=[O]%18)(O%26)=O)(=[O]%20)(O5)=O)(O%25)=O)=O)(O4)=O)[O]=3)(O2)=O)=O.[Na+].[Na+].[Na+].[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.O.O.O.O.O.O.O.O.O
Title of publication	Polyoxometalate-based cobalt-phosphate molecular catalysts for visible light-driven water oxidation.
Authors of publication	Han, Xin-Bao; Zhang, Zhi-Ming; Zhang, Teng; Li, Yang-Guang; Lin, Wenbin; You, Wansheng; Su, Zhong-Min; Wang, En-Bo
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5359 - 5366
a	35.514 ± 0.004 Å
b	35.514 ± 0.004 Å
c	35.514 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	44792 ± 9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	203
Hermann-Mauguin space group symbol	F d -3 :2
Hall space group symbol	-F 2uv 2vw 3
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
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.	4121563.cif
110339	2014-04-18	cif/ Updating files of 4121557, 4121558, 4121559, 4121560, 4121561, 4121562, 4121563 Original log message: Adding full bibliography for 4121557--4121563.cif.	4121563.cif
108568	2014-04-02	cif/ Adding structures of 4121563 via cif-deposit CGI script.	4121563.cif