Crystallography Open Database

Information card for entry 7118667

Preview

Coordinates	7118667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C176 H266 Ag41 B0 F0 N7 O78 Si2 W22
Calculated formula	C176 H264 Ag41 N7 O78 Si2 W22
SMILES	[Ag]123([Ag]45[Ag]6789[Ag]%10[C]7([Ag]76[Ag]6%11[C]7([Ag]7[Ag]%12[C]%137[Ag]7([C]%14%15[Ag]%16%17(O[W]%18%19%20%21[O]%22[Si]%23%24[O]%25%26[W]%27%28%29([O]%30[Ag]%311([O]1[W]%25(=O)(O%18)(O[W]%18%25([O]%24[W]%24%32(O[W]%33%34%35([O]%23[W]%23%36%37([O]%33[Ag]%33[C]%38%39[Ag]%40[C]3([Ag]3[C]6([Ag][C]6%12[Ag]%12([C]#6C(C)(C)C)[C]6([Ag]%38(O%34)([C]#%39C(C)(C)C)[C]%12#6C(C)(C)C)[Ag]6[C]%12([Ag]%34[Ag]%38%39%41%12[Ag]%12%42[Ag]%43%44([Ag]%45([O]%38[W]%38(O%24)(O%18)[O]%18[Ag]%24([O]%20[Ag]%20%18O[W]%18%22(O%27)(O%23)O[Ag]%22%23([C]([Ag][C]58#CC(C)(C)C)([Ag]([O]%21%18)[C]%10%16#[C]%17C(C)(C)C)#[C]%22C(C)(C)C)[C]5([Ag]8([O]%36)([C]%33([Ag][C]24#CC(C)(C)C)#[C]8C(C)(C)C)[C]%23#5C(C)(C)C)[Ag]2[C]([Ag][N]#CC)([Ag]4[C]%44%45%20#[C]4C(C)(C)C)#[C]2C(C)(C)C)[C]2([Ag]4[Ag]2([C]2([Ag]([O]%38)([C]5%12[Ag]([C]8%34[Ag]([C]#8C(C)(C)C)[C]8([Ag]([C]%10%24[Ag]%14[C]#%10C(C)(C)C)[C]#8C(C)(C)C)[Ag]2)[C]#5C(C)(C)C)[C]%434#CC(C)(C)C)#CC(C)(C)C)[N]#CC)#CC(C)(C)C)([O]%35%39)O%37)[C]%41%42#CC(C)(C)C)#[C]6C(C)(C)C)#[C]3C(C)(C)C)#[C]%40C(C)(C)C)O%28)O[W]%26%301(O%32)=O)(=O)O%25)(O%19)=O)[O]%29%31)[C]9%11#CC(C)(C)C)=O)[C]7#%15C(C)(C)C)[C]#%13C(C)(C)C)#CC(C)(C)C)#CC(C)(C)C)[N]#CC.[Si]123[O]45[W]678(O[W]9%10%11([O]%122[W]2%13(O[W]%14%15([O]%161[W]1(O6)(O[W]64(O7)(O[W]45(O8)(O[W]%12(O%11)(O2)(=O)O[W]25([O]73[W]3(O6)(O[W]%16(O1)(O%15)(=O)O[W]7(O3)(O%13)(O5)=O)(O2)=O)(O4)=O)=O)=O)(O%14)=O)(=O)O9)(O%10)=O)=O)=O.N#CC.N#CC.N#CC.N#CC.O
Title of publication	The transformation of polyoxometalates in the formation of intercluster compound [Ag41(α-SiW10O37)((t)BuC[triple bond, length as m-dash]C)27(CH3CN)3][β-SiW12O40].
Authors of publication	Liu, Kuan-Guan; Liu, Xi-Yan; Guan, Zong-Jie; Shi, Kang; Lin, Yu-Mei; Wang, Quan-Ming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	19
Pages of publication	3801 - 3804
a	20.0748 ± 0.0004 Å
b	26.1979 ± 0.0006 Å
c	28.8126 ± 0.0006 Å
α	104.876 ± 0.002°
β	90.485 ± 0.002°
γ	92.908 ± 0.002°
Cell volume	14622.7 ± 0.6 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
177700 (current)	2016-03-05	cif/ Updating files of 7118667 Original log message: Adding full bibliography for 7118667.cif.	7118667.cif
175252	2016-01-29	cif/ Adding structures of 7118667 via cif-deposit CGI script.	7118667.cif