Crystallography Open Database

Information card for entry 4511888

Preview

Coordinates	4511888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ce2 H57 K10 Na5 O152 Se4 W35
Calculated formula	Ce2 K9 Na4 O134 Se4 W35
SMILES	[W]1234(O[W]567(O[W]89%10(=O)O[W]%11%12%13%14=[O][Ce]%15%16%17%18%19([O]=[W]%20%21%22(O[W]%23%24(O[W]%25%26%27(O[W]%28(O[W]%29%30(O%23)(O[W]%23%31(O[W](O8)([O]%10=[Se]([O]%20%23[W](O%11)(O9)(O%31)(O%21)=O)[O]%24%30)(O%29)(=O)O4)(=O)O%22)=O)(O[W]48(O[W]9%10(O%26)(O[W](O6)([O]49[Se](=[O]%27%28)[O]37)(=[O][Ce]346([O]=[W]79%11(O[W]%20%21%22(O[W]%23%24(O[W]%26(O[W]%27%28%29(O[W]%30(O[W]%31%32%33([O]%34[W](O[W]%35%36([O]=[Se]%34[O]%34%29[W]%29%37(O%27)(O[W](O%25)(O[W](O[W](O[W]%34(O%29)(=O)(O%28)O%33)(O%31)(=O)O%36)(O%37)(=O)O%35)(=[O]4)(=[O]%15)O%10)=O)(=O)=[O]%18)(O%32)(O%30)(=[O]%17)=O)=O)(O%26)=O)=O)(O[W]4%10(O[W]%15%17(O[W]%18(O[W]%25%26(O[W]%27(=[O]3)([O]%26([W](O%15)(O%25)(O%21)(=O)O%27)=[Se]([O]%11%22%23)[O]%10%17%18)(O9)=O)(=O)O%14)(O%13)(O4)=O)(O%20)=O)(=O)O%24)(=[O]%16)=[O]6)(O7)=O)=O)=O)([O]=5)([O]=%12)([OH2])[OH2])(=O)O8)=O)(O2)=O)(O1)=O)=O)(=O)=[O]%19)=O)([OH2])[OH2])=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O
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	18.806 ± 0.003 Å
b	21.967 ± 0.003 Å
c	24.552 ± 0.003 Å
α	93.628 ± 0.002°
β	111.811 ± 0.002°
γ	113.559 ± 0.002°
Cell volume	8360 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0907
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511888.cif
124633	2014-10-06	cif/ Updating files of 4511888, 4511889, 4511890, 4511891, 4511892 Original log message: Adding full bibliography for 4511888--4511892.cif.	4511888.cif
122565	2014-08-28	cif/ Adding structures of 4511888 via cif-deposit CGI script.	4511888.cif