Crystallography Open Database

Information card for entry 1542903

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Coordinates	1542903.cif
Structure factors	1542903.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexakis(dimethyl sulfoxide-κ<i>O</i>)zinc(II) <i>mer</i>-aquatris(dimethyl sulfoxide-κ<i>O</i>)(ethanol-κ<i>O</i>)[octadecatungstodiphosphato(V)-κ<i>O</i>]zincate(II)‒dimethyl sulfoxide‒ethanol‒water (2/4/2/3)
Formula	C38 H119 O83.5 P2 S17 W18 Zn3
Calculated formula	C38 H119 O83.5 P2 S17 W18 Zn3
SMILES	[W]1234(=O)O[W]567(=O)O[W]89%10(O[W]%11%12%13(=O)O[W]%14%15%16(=O)O[W]%17(=O)(O1)([O]%14P(=[O]25)([O]8%11)[O]12[W]5(=O)(O4)(O%17)O[W]1(=O)(O7)(O9)O[W]2(=[O][Zn]([OH2])([OH]CC)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)(O%13)(O%16)O5)O[W]124(=O)O[W]57(=O)(O[W]89(=O)(O[W]%11%13(=O)(O5)O[W]5%14%16(O[W]%17%18(O[W]%19(=O)(O1)(O[W](=O)(O2)(O5)(O%11)[O]%13%14P(=[O]%18%19)([O]8[W](O%17)(=O)(O9)(O%16)O%10)[O]47)O3)(O6)=O)=O)O%12)O%15)=O.[Zn]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.[Zn]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.S(=O)(C)C.S(=O)(C)C.O.O.OCC
Title of publication	Hexakis(dimethyl sulfoxide-κ<i>O</i>)zinc <i>mer</i>-aquatris(dimethyl sulfoxide-κ<i>O</i>)(ethanol-κ<i>O</i>)[octadecatungstodiphosphato(V)-κ<i>O</i>]zincate(II)‒dimethyl sulfoxide‒ethanol‒water (2/4/2/3)
Authors of publication	Hammami, Imen; Ghandour, Yassine; Belkhiria, Mohamed Salah
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	3
Pages of publication	x160406
a	17.377 ± 0.001 Å
b	18.889 ± 0.008 Å
c	19.705 ± 0.006 Å
α	94.766 ± 0.002°
β	90.035 ± 0.003°
γ	104.681 ± 0.002°
Cell volume	6233 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0798
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542903.cif 1542903.hkl
178352	2016-03-19	cif/ hkl/ Adding structures of 1542903 via cif-deposit CGI script.	1542903.cif 1542903.hkl