Crystallography Open Database

Information card for entry 1558791

Preview

Coordinates	1558791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H88 N8 O168 Si4 W40 Zr8
Calculated formula	C6 N4 O162 Si4 W40 Zr8
SMILES	C(CC[NH3+])[NH3+].[OH]1[Zr]23456[OH][Zr]789%101[O]1[Si]%11%12[O]%13%14[W]%15%16%17(=O)O[W]%18%13(O[W]%13%19(O[W]%20(O%15)(O[W]%15(O%16)(O[W]%16%21(O[W]%22(O[W](O[W]1(O[W]([O]%12%13)(O%20)(O%19)(O%16)=O)(O%21)(=[O]%10)=O)(=[O][Zr]1%14([OH][Zr]%10%12%13%14([OH]1)[O]1%16[W]%19%20(O[W]%21%23%24(O[W]%25%26(O[W]%27%28(O[W]%29%30%31(O[W]1(O[W](O%29)(O%21)(O%26)(=O)[O]%23[Si]%16([O]1[W]%16(O%27)(O%25)(O[W](O[W](O%31)(O%28)(=[O]%10)=O)(=[O]%14)(=[O][Zr]%101([OH][Zr]1%14%21%23([O]=[W]%25%26%27([O]%28%29[Si]%31%32O[W]%33%34%35(O[W]%36%37(O[W]%38(O%26)([O]%31[W]%26(O%37)(O%38)(O[W]%31(O%34)(O[W]%34(O%35)(=[O][Zr]%35%29([OH][Zr]%29%37%38%39([OH]%35)[O]%35%40[W]%41(O[W]%42%43(O[W]%44%45(O[W]%46%47(O[W]%48%49%50(O[W]%35(O[W](O%48)(O%42)(O%45)(=O)[O]%43[Si]%40([O]2[W](O%46)(O%44)(=[O]4)(O[W](O[W](O%50)(O%47)(=[O]%29)=O)(=[O]%39)(=[O]3)=O)=O)O%49)(=[O]%37)(O%41)=O)=O)=O)=O)(=[O]6)=O)(=[O]%38)(=[O]5)=O)([O]=%27)([O]=[W]%28(O%25)(O%36)(O%33)=O)[O]=[W](O%34)(O[W](O%26)(O%31)([O]%14%32)(=[O]%23)=O)(=[O]%21)=O)=O)=O)=O)(=[O]1)=O)=O)=O)=O)[OH]%10)([O]=%16)([O]=%20)[O]=%24)=O)=O)O%30)(=[O]%12)(O%19)=O)=O)=O)=O)=O)(=[O]%13)=O)([O]=%22)([O]=%18)[O]=%17)(=[O]7)=O)(O%15)=O)=O)(O%11)=O)=O)(=[O]9)=O)(=[O]8)=O.O.C(CC[NH3+])[NH3+].O
Title of publication	Three ring-shaped Zr(iv)-substituted silicotungstates: syntheses, structures and their properties.
Authors of publication	Zhang, Zhong; Wang, Yue-Lin; Liu, Yan; Huang, Sheng-Li; Yang, Guo-Yu
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	35
Pages of publication	18333 - 18341
a	11.7819 ± 0.0002 Å
b	20.9415 ± 0.0005 Å
c	21.9893 ± 0.0006 Å
α	67.484 ± 0.002°
β	82.137 ± 0.002°
γ	88.158 ± 0.002°
Cell volume	4963.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.2197
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
257630 (current)	2020-10-06	cif/ Updating files of 1558789, 1558790, 1558791 Original log message: Adding full bibliography for 1558789--1558791.cif.	1558791.cif
254852	2020-08-06	cif/ Adding structures of 1558789, 1558790, 1558791 via cif-deposit CGI script.	1558791.cif