Crystallography Open Database

Information card for entry 7047773

Preview

Coordinates	7047773.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2, 3-DAP)-di-zinc-18-tungstoantimonate
Formula	C48 H53 N16 Na5 O83 Sb2 W19.89 Zn2.11
Calculated formula	C48 H53 N16 Na5 O83 Sb2 W19.892 Zn2.108
SMILES	[W]1234([O]56[W]78(O2)(O[W]29%10([O]%11%12[W]%13(O1)(O[W]1%11(O9)(O[W]9%11([O]%14([W]%15(O4)(O[W]5(O3)(O7)(=O)O[W]34(O[W]5%14(O%11)(O%15)O[W]7(O1)(O[W]1%11%14([O]%15%16[W]%17%18(O[W]%19%20%21([O]%22%23[W](O%19)(O[W]%19%22(O%20)(O[W]%15(O%17)(O%11)(=[O][Zn]([O]=5)([O]=%19)([OH2])([OH2])[OH2])=O)=O)(O[W]5%11([O]%15([W](O%18)(O%14)(O5)(O[W]%15(O%11)(O4)(=[O][Zn]([O]=%10)([O]=8)([OH2])([OH2])[OH2])O7)=O)[Sb]%16%23)(O%21)=O)(O3)=O)=O)(O1)=O)=O)(=O)=O)(=O)=O)(O9)=O)[Sb]6%12)(O%13)=O)=O)(O2)=O)=O)=O)=O.[Na+].[Na+].[Na+].n1c2ccccc2nc2cc(N)c(N)cc12.n1c2ccccc2[nH+]c2cc(N)c(N)cc12.O.O.O.O.[Na+].[Na+].n1c2ccccc2nc2cc(N)c(N)cc12.n1c2ccccc2[nH+]c2cc(N)c(N)cc12.O.O.O
Title of publication	Synthesis of the first Zn<sub>6</sub>-hexagon sandwich-tungstoantimonate via rearrangement of a non-lacunary Krebs-type polyoxotungstate.
Authors of publication	Tanuhadi, Elias; Roller, Alexander; Giester, Gerald; Kampatsikas, Ioannis; Rompel, Annette
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	44
Pages of publication	15651 - 15655
a	12.6796 ± 0.0007 Å
b	14.1057 ± 0.0007 Å
c	20.5025 ± 0.0011 Å
α	92.665 ± 0.003°
β	93.3 ± 0.003°
γ	115.147 ± 0.003°
Cell volume	3303.7 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
229268 (current)	2019-11-17	cif/ Updating files of 7047772, 7047773, 7047774, 7047775, 7047776 Original log message: Adding full bibliography for 7047772--7047776.cif.	7047773.cif
211441	2018-10-13	cif/ Adding structures of 7047772, 7047773, 7047774, 7047775, 7047776 via cif-deposit CGI script.	7047773.cif