Crystallography Open Database

Information card for entry 7047774

Preview

Coordinates	7047774.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Krebs-Cadmium-tungstoantimonate
Chemical name	Di-cadmium-di-manganese octadecatungstoantimonate
Formula	C8 H32 Cd2 Cl Mn2 N2 Na6 O93.5 Sb2 W18
Calculated formula	C8 H32 Cd2 Cl Mn2 N2 Na6 O93.5 Sb2 W18
SMILES	[W]1234([O]56[W]78(O[W]9%10%11([O]%12%13[Sb]5[O]5%14[W]%15%16(O[W]%17%185(O[W]5%13(O1)(O9)(O[W]%12(O%17)(O%10)(=[O][Cd]19([O]=[W]%10%12%13(=[O][Mn](O8)(O%11)([OH2])([OH2])[OH2])=[O][Cd]8([O]=[W]6(O3)(O%15)(O7)=O)([O]=[W]%14(O%18)(O%16)(=[O][Mn]3([O]=[W]67%11([O]%14%15[W]%16%17(O[W]%18%19(O[W]%20%21([O]%10([Sb]%14[O]%105[W](O6)(O%18)(O[W]%10(O%19)(O%21)(O8)=O)(O3)=O)[W](O%20)(O%16)(O[W]%15(O%17)(O7)(O1)=O)(O%13)=O)(O%12)=O)=O)(O%11)=O)=O)([OH2])([OH2])[OH2])O9)([OH2])Cl)([OH2])[OH2])=O)=O)=O)(O2)=O)=O)(O4)=O)=O.[Na+].[Na+].O.O.O.O.O.O.[Na+].O.O.O.O.[N+](C)(C)(C)C.[Na+].[Na+].O.O.O.O.O.O.[Na+].O.O.O.[N+](C)(C)(C)C
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	12.3753 ± 0.0007 Å
b	13.652 ± 0.0008 Å
c	17.091 ± 0.001 Å
α	70.12 ± 0.002°
β	83.879 ± 0.002°
γ	65.614 ± 0.002°
Cell volume	2471.2 ± 0.3 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	101.85 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	7047774.cif
211441	2018-10-13	cif/ Adding structures of 7047772, 7047773, 7047774, 7047775, 7047776 via cif-deposit CGI script.	7047774.cif