Crystallography Open Database

Information card for entry 7128212

Preview

Coordinates	7128212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 Mo12 O80 Si Zr12
Calculated formula	C108 Mo12 O80 Si Zr12
SMILES	[Zr]12345678([cH]9[cH]5[cH]6[cH]7[cH]89)O[Zr]56789%10%11([cH]%12[cH]8[cH]9[cH]%10[cH]%11%12)[O]3[Zr]389%10%11(O1)(O5)([cH]1[cH]8[cH]9[cH]%10[cH]%111)[O]=C(O2)c1ccc(cc1)C1=[O][Zr]2589%10%11%12([cH]%13[cH]9[cH]%10[cH]%11[cH]%12%13)O[Zr]9%10%11%12%13%14%15([cH]%16[cH]%12[cH]%13[cH]%14[cH]%15%16)O[Zr]%12%13%14%15([cH]%16[cH]%12[cH]%13[cH]%14[cH]%15%16)(O2)([O]8%10)(O1)[O]=C(O9)c1ccc(cc1)C1=[O][Zr]289%10%12%13%14([cH]%15[cH]%10[cH]%12[cH]%13[cH]%14%15)O[Zr]%10%12%13%14%15%16([cH]%17[cH]%13[cH]%14[cH]%15[cH]%16%17)(O[Zr]%13%14%15%16([cH]%17[cH]%13[cH]%14[cH]%15[cH]%16%17)(O2)([O]8%12)(O1)[O]=C(O%10)c1ccc(C(=[O]4)O6)cc1)[O]=C(O9)c1ccc(cc1)C1=[O][Zr]24689%10%12([cH]%13[cH]8[cH]9[cH]%10[cH]%12%13)O[Zr]89%10%12%13%14([cH]%15[cH]%10[cH]%12[cH]%13[cH]%14%15)(O[Zr]%10%12%13%14([cH]%15[cH]%10[cH]%12[cH]%13[cH]%14%15)(O4)([O]68)(O1)[O]=C(O9)c1ccc(C(=[O]7)O3)cc1)[O]=C(O2)c1ccc(cc1)C(=[O]%11)O5.[Mo]1234(=O)O[Mo]567(O[Mo]89(O[Mo]%10%11%12(O[Mo]%13%14%15(=O)O[Mo]%16%17%18(O[Mo]%19%20(O[Mo](=O)(O%10)(O8)(O%16)[O]%18%20[Si]8([O]479)[O]%12%15[Mo](O%11)(O%13)(=O)(O3)O[Mo]34(=O)(O[Mo]7(O%19)(O5)(=O)O[Mo](O%14)(=O)(O%17)(O3)[O]847)O1)(=O)O6)=O)=O)(=O)O2)=O
Title of publication	Crystalline assembly of metal-organic polyhedra driven by ionic interactions with polyoxometalates.
Authors of publication	Le Ouay, Benjamin; Yoshino, Haruka; Sasaki, Kenta; Ohtsubo, Yuta; Ohtani, Ryo; Ohba, Masaaki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	42
Pages of publication	5187 - 5190
a	20.547 ± 0.003 Å
b	24.403 ± 0.003 Å
c	31.283 ± 0.004 Å
α	99.271 ± 0.002°
β	107.416 ± 0.002°
γ	107.007 ± 0.002°
Cell volume	13770 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.103
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2189
Weighted residual factors for all reflections included in the refinement	0.2322
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
265867 (current)	2021-06-05	cif/ Updating files of 7128212, 7128213 Original log message: Adding full bibliography for 7128212--7128213.cif.	7128212.cif
264345	2021-04-21	cif/ Adding structures of 7128212, 7128213 via cif-deposit CGI script.	7128212.cif