Information card for entry 7047773

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 Zn₆-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 ų
• 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 Fobs: No