Crystallography Open Database

Information card for entry 7224613

Preview

Coordinates	7224613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H176 N9 Na9 O223 Se6 Sn6 W54
Calculated formula	C36 N9 Na3 O222 Se6 Sn6 W54
SMILES	CC(=O)O[Sn]1(C)(C)[O]=[W]2345O[W]678([O]9[Se]%10=[O]%11[W]%12%13%14(O[W]%15%16(O[W]%17%18%19(O[W]%20(O5)(O[W]5%21%22([O]%23[Se]%24=[O]%25[W]%26%27%28(O[W](O[W]%29(O[W](O6)([O]%24%29)(=O)(O%21)O%20)(O%26)(=O)O[W]69(O[W]9(O[W]%20(O%16)([O]%10[W](O4)(O7)(O9)(=O)O%20)(O%13)=O)(O[W]%11(O%27)(O%14)(O6)=O)=O)(O8)=O)(O[W]%23(O%18)(O[W]%25(O%12)(=O)(O%19)O%28)(=O)O%22)(O5)=O)=O)=O)(=O)=[O][Sn]4([O]=%17)(C)(C)[O]5[W]678(=[O][Sn]5(C)(C)OC(C)=O)O[W]59%10(O[W]%11%12([O]%13[Se]%14=[O]%16[W]%17%18%19(O[W]%20(O[W]%21%13(O[W]%13(O[W]%22%23%24(O[W]%25(O8)(O[W]8%26%27([O]%28[Se]%29=[O]%30[W]%31%32(O[W](O[W]%33(O[W](O9)([O]%29%33)(=O)(O%26)O%25)(O%31)(=O)O[W]([O]5%14)(O%20)(O%19)(O%10)=O)(O[W]%28(O%23)(O[W]%30(O[W]%16(O%13)(O%21)(O%18)=O)(=O)(O%24)O%32)(=O)O%27)(O8)=O)(O%17)=O)=O)(=O)=[O][Sn]5(C)(C)([O]8[W]9%10%13(=[O][Sn]8(C)(C)OC(C)=O)O[W]8%14%16(O[W]%17%18([O]%19[Se]%20=[O]%21[W]%23%24%25(O[W]%26(O[W]%27%19(O[W]%19(O[W]%28%29%30(O[W]%31(O%13)(O[W]%13%32%33([O]%34[Se]%35=[O]%36[W]%37%38(O[W](O[W]%39(O[W](O%14)([O]%35%39)(=O)(O%32)O%31)(O%37)(=O)O[W]([O]8%20)(O%26)(O%25)(O%16)=O)(O[W]%34(O%29)(O[W]%36(O[W]%21(O%19)(O%27)(O%24)=O)(=O)(O%30)O%38)(=O)O%33)(O%13)=O)(O%23)=O)=O)(=O)=[O][Sn](C)(C)([O]12)([O]=%15)[O]=%28)=O)(=[O]5)(O9)=O)(=O)O%18)(O%17)=O)=O)(O%10)=O)=O)[O]=%22)=O)(O4)(O6)=O)(=O)O%12)(O%11)=O)=O)(O7)=O)=O)=O)(O3)=O)=O)=O.C[NH2+]C.C[NH2+]C.[NH2+](C)C.[Na+].[Na+].O.O.O.O.O.O.O.O.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.[NH2+](C)C.[NH2+](C)C.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Trimeric hexa-dimethyltin-functionalized selenotungstate [{Sn(CH3)2(CH3COO)}3{Sn(CH3)2}3{Se2W18O62(OH)(H2O)}3]18−
Authors of publication	Chen, Wei-Chao; Qin, Chao; Wang, Xin-Long; Wu, Cai-Xia; Li, Yang-Guang; Zang, Hong-Ying; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	2820
a	27.5538 ± 0.0005 Å
b	27.5538 ± 0.0005 Å
c	22.0582 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	14503.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
182651 (current)	2016-05-06	cif/ Updating files of 7224613 Original log message: Adding full bibliography for 7224613.cif.	7224613.cif
178289	2016-03-18	cif/ Adding structures of 7224613 via cif-deposit CGI script.	7224613.cif