Crystallography Open Database

Information card for entry 7111037

Preview

Coordinates	7111037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H280 Mo54 Na32 O308
Calculated formula	C8 Mo54 Na6 O258
SMILES	[Mo]123([O]45[Mo]6(O3)([O]3[Mo]78([O]9%10[Mo]%1143([O]34[Mo]%12%13%149([Mo]9%15%16([O]7%12)([O]78[Mo]8%12%17([Mo]%18%19%20%21([O]%12[Na]%107([O]%139)([O]=[Mo]79%10([O]%19[Mo]%12%13([O]%20[Mo]%19%20([O]%21[Mo]([O]%158)([O]%17%18)(O%19)(=O)=O)([O]%12[Mo]8%12%15([Mo]%17%18%19%21([O]%12[Na]%12%22([O]%20)([O]%20%21[Mo]%21%23([Mo]%24%25%26([O]%21[Mo]%21%20([O]%22%24[Mo]%20%22%24([O]%27%25[Mo]%25(O%26)([O]%26[Mo]%28%29%30%27[O]%27%22[Mo](O%30)([O]%21%24)(O[Mo]%21%27([O]%28[Mo]%22%24%26([Mo]%26%27%28([O]%30[Mo]%31([O]%32%33[Mo]%34(O%31)([O]%31[Mo]%35%36([O]%37%38[Mo]%39%32%31([O]%31%32[Mo]%40%41%37([Mo]%37%42%43([O]%35%40)([O]%35%36[Mo]%36%40%44([Mo]%45%46%47%48([O]%40[Na]%38%35([O]%41%37)([O]=[Mo]%35%37%38([O]%46[Mo]%40%41([O]%47[Mo]%46%47([O]%48[Mo]([O]%42%36)([O]%44%45)(O%46)(=O)=O)([O]%40[Mo]%36%40%42([Mo]%44%45%46%48([O]%40[Na]%40%49([O]=%47)([O]%47%48[Mo]%48%50([Mo]%51%52%53([O]%48[Mo]%48%47([O]%49%51[Mo]%47%49%51([O]%54%52[Mo]%52(O%53)([O]%53[Mo]%55%56%57%58([Mo]%59%60([O]1[Mo]154(O6)[O]%59[Mo]3(O%11)(O%14)(=[O][Na]([O]%56%60)([O]=1)([OH2])([O]=%52)[O]=[Mo]13%54%53[O]4%49[Mo](O3)([O]%48%51)(O[Mo]4(O%57)([O]%581)(=O)=O)(=O)=O)=O)(O2)(O%55)=O)=O)(O%47)=O)=O)(=O)=O)([O]%40%50)=O)([O]%45[Mo]([O]%37%36)([O]%42%44)(O%38)(=O)=O)([O]=C(O%46)C)=O)([OH2])[OH2])[OH2])([O]%35%41)=O)=O)(=O)=O)=O)([OH2])[OH2])=O)([O]=C(O%43)C)=O)=O)(O[Mo]1%31(O%39)([O]%27[Mo]%30%33%32(O%34)=[O][Na]([O]=%25)([O]=%29)([O]=1)([O]%24%28)[OH2])=O)=O)=O)(=O)=O)(=O)=O)(O%26)(=O)=O)(O%22)=O)(O%21)=O)(=O)=O)(=O)=O)(O%20)=O)=O)(=O)=O)([O]%12%23)=O)([O]%18[Mo]([O]98)([O]%15%17)(O%10)(=O)=O)([O]=C(O%19)C)=O)([OH2])[OH2])[OH2])([O]7%13)=O)=O)(=O)=O)=O)([OH2])[OH2])[OH2])([O]=C(O%16)C)=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.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	A novel acetated 54-member crown-shaped polyoxomolybdate with unprecedented structural features: Na26[{Na(H2O)2}6({μ3-OH)4MoV20MoVI34O164(μ2-CH3COO)4}]·≈120H2O
Authors of publication	Yang, Wenbin; Lu, Canzhong; Lin, Xiang; Zhuang, Honghui
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	17
Pages of publication	1623
a	17.6814 ± 0.0006 Å
b	19.862 ± 0.0007 Å
c	23.4663 ± 0.0008 Å
α	90.021 ± 0.001°
β	102.647 ± 0.001°
γ	100.41°
Cell volume	7901.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1969
Weighted residual factors for all reflections included in the refinement	0.2434
Goodness-of-fit parameter for all reflections included in the refinement	1.242
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
180224 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111037.cif
96173	2014-01-28	cif/ Adding structures of 7111037 via cif-deposit CGI script.	7111037.cif