Crystallography Open Database

Information card for entry 7045060

Preview

Coordinates	7045060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H38 K4 Na14 O110 Se6 Sn W24
Calculated formula	C2 K2 Na2 O101 Se6 Sn W24
SMILES	[W]123(O[W]456(O[W]789([O]%10[W](O7)(O1)(=O)(=O)O[W]1([O]7[W]%11(=O)(O1)(O[W]1%12(O[W]%13(O[Sn]%14(C)(C)(O[W]%15%16(O[W]%17(O[W]%18%19([O]([W](O[Se](=O)O%18)(O4)(O3)(O%19)=O)[Se](=[O]25)[O]%16%17)(O%15)=O)(O1)(O6)=O)(=O)O%13)O[W]123(O[W]456(O[W]%13%15%16([O]%17[W](O%13)(O1)(=O)(O%14)O[W]1([O]%13[W]%14(=O)(O1)(O[W]1%18(O[W](=O)(=O)(O%14)([O]%18=[Se]%17%13)O[W]%13%14(O[W]%17(O[W]%18%19([O]([W](O[Se](=O)O%18)(O4)(O3)(O%19)=O)[Se](=[O]25)[O]%14%17)(O%13)=O)(O1)(O6)=O)(=O)=O)(O%15)=O)=O)(=O)(O%16)=O)=O)=O)=O)(=O)(O%11)[O]%12=[Se]%107)(O8)=O)=O)(=O)(O9)=O)=O)=O)(=O)=O.[K+].[Na+].O.O.O.O.[K+].[Na+].O.O.O
Title of publication	Dimethyltin-Functionalized Cyclic Selenotungstates based on {Se2W12} Units
Authors of publication	Chen, Wei-Chao; Wu, Si-Tong; Wang, Xinlong; Qin, Chao; Su, Zhong-Min; Shao, Kui-Zhan; Wang, Enbo
Journal of publication	Dalton Transactions
Year of publication	2017
a	18.766 ± 0.005 Å
b	19.585 ± 0.005 Å
c	21.347 ± 0.005 Å
α	90°
β	114.046 ± 0.004°
γ	90°
Cell volume	7165 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
204304 (current)	2017-12-16	cif/ Adding structures of 7045060, 7045061 via cif-deposit CGI script.	7045060.cif