Crystallography Open Database

Information card for entry 4511889

Preview

Coordinates	4511889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H93 Ce2 K3 N4 Na10 O155 Se4 W35
Calculated formula	C10 H35 Ce2 K2.1 N4 Na3.4 O141.5 Se4 W35
SMILES	[W]12345O[W]678([O]9%10[W]%11%12(O7)(O[W]7%13%14([O]%15[W]%16(=[O][Ce]%17%18%19%20([O]=[W]%21%22(O%16)([O]([W]%16(=O)(O[W]%23%24(=[O][Ce]%25%26%27%28%29([O]=C(O%29)C)([O]=[W]%29%30%31([O]=[Se]%32[O]%33[W]%34%35%36(O[W]%37%38%39([O]%40%32[W](O[W]%32%40(O[W](O[W]%40(O[W]%41%42%43(O[W]%44%45([O]%46[W]%47(O[W]%48%49([O]%50[W]%51%52(O[W]%53%54%55(O[W]%56%57%58(O[W]%59%60(O%23)(O[W](=O)(O%53)([O]%54=[Se]%23[O]%53[W](O[W](=[O]%25)([O]%56%59%23)(O%60)(=O)O%57)(=[O]%26)(O[W]%53(O%55)(O[W]([O]%41=[Se]%46%50)(O%42)(O[W](O%47)(O%52)(O%44)=O)(O%51)=O)(=O)O%58)(O%43)=O)(O%24)O%48)=O)=O)=O)(=O)O%49)(=[O]%18)=O)(=[O]%20)(=O)O%45)(O%40)=O)=O)(=[O]%27)(O%32)=[O]%19)(O%31)(O[W](O%29)(O%35)(=O)O%38)=O)(O%37)=O)(O[W](O[W]%33(O%30)(=O)(=[O]%28)O%36)(O%34)(O5)=O)(=O)(O4)O%39)=O)=O)=O)([O]=2)[OH2])(O[W]9(=O)(O6)(O%11)O%16)=[O]%17)(O%22)O[W](O%13)(O%12)(O%21)=O)=[Se]%10%15)=O)([O]=1)([OH2])[OH2])(O[W](O7)(O8)(O3)=O)(O%14)=O)=O)=O)=O.[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C
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	19.4192 ± 0.0013 Å
b	19.9929 ± 0.0013 Å
c	26.9568 ± 0.0017 Å
α	70.225 ± 0.001°
β	70.385 ± 0.001°
γ	63.681 ± 0.001°
Cell volume	8611.2 ± 1 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	0.0975
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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.	4511889.cif
124633	2014-10-06	cif/ Updating files of 4511888, 4511889, 4511890, 4511891, 4511892 Original log message: Adding full bibliography for 4511888--4511892.cif.	4511889.cif
122566	2014-08-28	cif/ Adding structures of 4511889 via cif-deposit CGI script.	4511889.cif