Crystallography Open Database

Information card for entry 4121558

Preview

Coordinates	4121558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Co16 H116 Na32 O216 P4 Si4 W36
Calculated formula	Co16 Na18 O216 P4 Si4 W36
SMILES	[W]1234([O]56[W]78(O2)([O]2[Co]9%105([O]5[Co]%11%12%13%14[O]%15%16=P%17%18[O]9[Na]9%19%20([OH2][Na]([OH2]9)([OH2]%19)[OH2])[O]9[Na]%19%21%22([O]%17[Co]%17%23%24%25[O]%26%27[Si]%28%29[O]%30%31[W]%32%33%34(O[W]%35%27(O[W]%27%36(O[W]%37%38%39([O]%28%27[W]%27(O%36)(O[W]%28%36([O]%40%29[W]%29(O[W]%30(O%32)([O]%30[Co]%32%41%31([O]%31[Co]%42%43%16([O]%16%44[Co]%45%46%47%15[O]%15[Co]%48%49%50%51[O]%52%53[W]%54%55(O[W]%56%57%58(O[W]%59%60(O[W]%61%62%63([O]%64%59[Si]%59%53[O]%53%56[W]%56%65(O[W]%66%67([O]%68%59[W]%59(O[W]%52(O%54)([O]%50[Na]%50%52%54([O]%69[Na]%70%71%72([O]%49=P%49%73[O]%11%45[Co]%11%45%74%16[O]%16[Co]%75%76%77%78[O]%79%80[W]%81%82(O[W]%83%84%85(O[W]%86%87(O[W]%88%89%90([O]%91%86[Si]%86%80[O]%80%83[W]%83%92(O[W]%93%94([O]%95%86[W](O[W]%79(O%81)([O]%77[Na]%77%79%81([O]%86[Na]%96%97%98([O]%76=P%76%44[O]([Co]%53([O]%46%51)([O]=%56)([O]%58%98)[O]%47[Co]%15%68([O]%18[Na]%15%1829[OH2][Na]([OH2]%15)([OH2]%18)[OH2])([O]=%59)[O]%22%67)[Na]29%86([OH2][Na]([OH2]2)([OH2]9)[OH2])[O]%36[Co]%40%31([O]%77%76)([O]%25%43)[O]=%29)[OH2][Na]([OH2]%96)([OH2]%97)[OH2])[OH2][Na]([OH2]%79)([OH2]%81)[OH2])(=O)O%89)(O%93)(=[O][Co]29%16%95[O]%15P%16(=[O]%32[Na]%18%22%25([OH2][Na]([OH2]%18)([OH2]%22)[OH2])[O]([Na]%18%22([O]%16[Co]%16%29%31([O]%32%36[Si]%406[O]6%43[W]%44%46(O[W]%47%43(O[W]%436(O%46)(O[W]6%46([O]%51%40[W](O7)(O6)(=[O][Co]5%51([O]%50%73)([O]%14%31)[O]%46[Na]56%69([O]%49[Co]%80([O]%45%78)([O]=%83)([O]%72%85)[O]%742)[OH2][Na]([OH2]5)([OH2]6)[OH2])(=O)O%47)(O[W]%32(O[W]%36(O1)(O%44)([O]%25%29)=O)(=[O]%16)(=O)O%43)=O)=O)(O8)=O)(O4)=O)[O]%10%13)([OH2][Na]([OH2]%18)([OH2]%22)[OH2])[O]%949)[Na]12%30%15[OH2][Na]([OH2]1)([OH2]2)[OH2])[O]%12%42%11)(=O)O%90)(O[W]%91(O%87)(O%92)(=O)O%88)=O)(O%84)=O)=O)(O%82)=O)=O)(=[O]%75)=O)[OH2][Na]([OH2]%70)([OH2]%71)[OH2])[OH2][Na]([OH2]%52)([OH2]%54)[OH2])(=O)O%62)(O%66)(=O)O%63)(O[W]%64(O%60)(O%65)(=O)O%61)=O)(O%57)=O)=O)(O%55)=O)=O)(=[O]%48)=O)[O]%17%41)[O]=%33)(=O)O%38)(O%28)(=O)O%39)(O[W]%26(O%35)(=[O]%23)(=O)O%27)=O)(=O)O%37)=O)(O%34)=O)([O]%20%24)=O)=O)[OH2][Na]([OH2]%19)([OH2]%21)[OH2])[O]=3)=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	23.95 ± 0.003 Å
b	23.95 ± 0.003 Å
c	23.95 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	13738 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121558.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.	4121558.cif
108563	2014-04-02	cif/ Adding structures of 4121558 via cif-deposit CGI script.	4121558.cif