Crystallography Open Database

Information card for entry 4511892

Preview

Coordinates	4511892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H120 K N10 Na O160 Se6 W38 Zr4
Calculated formula	C20 H80 K N10 Na O158 Se6 W38 Zr4
SMILES	C[NH2+]C.C[NH2+]C.C[NH2+]C.[K+].[OH2][Zr]12345[O]=[W]678(O[W]9%10(=O)O[W]%11(=O)(O[W]%12%13(=O)O[W]%14%15([O]=[Se]%16O[W]%17(=O)(=[O][Zr]%18%19%20([O]=[W]%21%22%23(O[W]%24%25(O[W]%26%27(=O)O[W]%28%29%30(O[W]%31%32(=O)(O[W]%33(=O)(O%28)(O[W](=O)(O%21)(O[W](=[O]1)(O[Se](=[O][Zr]1%21%28%34([O]=[W]%35%36%37(O[W]%38%39(O[W]%40%41%42(O[W]%43%44%45(O[W]%46%47(O[W]%48%49(O[W]%50%51(O[W]%52(=[O]1)(O[W]1%53(O[W]%54(O[W]%55(O[W](=O)(O[W]%56%57(=O)(O[W](=O)(O%54)(O%50)(=[O][Zr]([OH2])([O]=%44)([O]=%37)([O]=%57)([O]=%48)[O]=%42)[O]=[Se]([O]%521)O%56)O%55)(O%36)=[O]%21)(=O)O%53)(O%51)=O)(=[O]%28)=O)(=O)O%49)=O)(O[W]1%21(O[W]%28%36(O[W](O[W](O%40)(O%28)(O%38)=O)(O%45)(=O)O%47)([O]1([W](=O)(O%39)(O%35)(O%36)O%21)[Se](=[O]%43)O%41)=O)(=O)O%46)=O)=O)=O)=O)=O)O[Se](=[O]4)O%34)[OH2])O3)(=[O]%19)(O[W](=[O]2)(=O)(O%17)O9)O%33)O[W](O%26)(=O)(O%22)O%29)[O]%30%32[Se](=[O]%24)O%23)O[W](O[W](=O)(O[W](=O)([O]6%16)(O%12)(=[O]5)O7)(=[O]%18)(O%13)O%31)(O%27)(=O)O%25)=O)(=O)=[O]%20)=O)([O]=%14)[OH2])(O%15)O%10)(O%11)=O)O8)=O.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.O.O.O.O.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.[NH2+](C)C.[Na+]
Title of publication	Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different Metal Units and SeO32‒Heteroanion Templates
Authors of publication	Chen, Wei-Chao; Yan, Li-Kai; Wu, Cai-Xia; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5099
a	14.1124 ± 0.0014 Å
b	15.5421 ± 0.0016 Å
c	20.97 ± 0.002 Å
α	105.483 ± 0.002°
β	95.186 ± 0.002°
γ	94.1 ± 0.002°
Cell volume	4392.5 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1094
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179665 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18.	4511892.cif
124633	2014-10-06	cif/ Updating files of 4511888, 4511889, 4511890, 4511891, 4511892 Original log message: Adding full bibliography for 4511888--4511892.cif.	4511892.cif
122569	2014-08-28	cif/ Adding structures of 4511892 via cif-deposit CGI script.	4511892.cif