Crystallography Open Database

Information card for entry 7110595

Preview

Coordinates	7110595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H228 N6 Nb6 O78 Si2 W18
Calculated formula	C99 H216 N6 Nb6 O78 Si2 W18
SMILES	[W]1234(=O)O[W]567(=O)O[W]89(O1)(=O)O[W]1%10%11(O[W]%12%13(O2)(O[W]2%14(O3)(O[W]3%15(O6)(=O)O[W]6%16(O5)(O[W]5(O8)(O1)(=O)O[Nb]18%17(O6)O[Nb]6%18(O3)(O2)O[Nb]23%19%20O[W]%21%22%23(O[W]%24%25%26(=O)O[W]%27%28%29(=O)O[W]%30%31(O%24)(=O)O[W]%24%32%33(O[W]%34%35(O%30)(O[W]%30%36(O%27)(O[W](O%28)(O%22)(=O)(O2)[O]%20%23[Si]2([O]%26%29%31)[O]%35%36[Nb](O8)(O%30)(O%34)(O3)O[Nb]3(O[Nb](O%12)(O%10)(O6)(O1)[O]%11%13[Si]([O]479)([O]%14%15%18)[O]%165%17)(O%32)(O[W](O%25)(O%21)(O%24)(=O)[O]%3323)O%19)=O)=O)=O)=O)=O)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.CCOC
Title of publication	Synthesis, X-ray structure, and hydrolytic chemistry of the highly potent antiviral polyniobotungstate A-α-[Si2Nb6W18O77]8‒
Authors of publication	Kim, Gyu-Shik; Zeng, Huadong; Rhule, Jeffrey T.; Weinstock, Ira A.; Hill, Craig L.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1651
a	29.4854 ± 0.0003 Å
b	20.3867 ± 0.0003 Å
c	28.4247 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	17086.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
180219 (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 7/11/05.	7110595.cif
95470	2014-01-28	cif/ Adding structures of 7110595, 7110596 via cif-deposit CGI script.	7110595.cif