Information card for entry 7013076

Structure parameters

• Formula: Cl H147.5 K4 Na24 O312 P8 Ti12 W60
• Calculated formula: Cl K4 Na24 O312 P8 Ti12 W60
• SMILES: [Cl-].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Ti]2345O[Ti]6789O[Ti]%10%111([O]=[W]1%12%13(O[W]%14%15(=[O]3)(O[W]3%16(=[O]2)(O[W]2%17(=[O]7)(O[W]7%18(=[O]6)(O[W](=[O]%10)(O1)(=O)(O[W]16%10(O[W]%19%20(O%12)(O[W]%12%21(O%14)(O[W]%14%22(O3)(O[W]3%23(O2)(O[W]2(O7)(O1)(=O)O[W]17(O3)(O[W]3(O%19)(O6)(O[W](O%14)(O%12)(=O)(O1)[O]73P([O]%22%23)([O]%20%21)=[O]%102)=O)=O)=O)=O)=O)=O)=O)[O]%18=P([O]48%11)([O]%16%17)[O]%13%15)=O)=O)=O)=O)=O)O[Ti]1234O[Ti]678%10O[Ti]%11%12(O1)([O]=[W]1%13%14(O[W]%15%16(=[O]7)(O[W]7%17(=[O]6)(O[W]6%18(=[O]3)(O[W]3%19(=[O]2)(O[W](=[O]%11)(O1)(=O)(O[W]12%11(O[W]%20%21(O%13)(O[W]%13%22(O%15)(O[W]%15%23(O7)(O[W]7%24(O6)(O[W]6(O3)(O1)(=O)O[W]13(O7)(=O)O[W]7(O%15)(O%13)(=O)O[W](O%20)(O2)(=O)(O1)[O]37P(=[O]%116)([O]%23%24)[O]%21%22)=O)=O)=O)=O)=O)[O]%19=P([O]48%12)([O]%17%18)[O]%14%16)=O)=O)=O)=O)=O)O[Ti]1234O[Ti]678(O[Ti]%11%12(O1)([O]=[W]1%13%14(O[W]%15%16(=[O]3)(O[W]3%17(=[O]2)(O[W]2%18(=[O]7)(O[W]7%19(=[O]6)(O[W](=[O]%11)(O1)(=O)(O[W]16%11(O[W]%20%21(O%13)(O[W]%13%22(O%15)(O[W]%15%23(O3)(O[W]3%24(O2)(O[W]2(O7)(O1)(=O)O[W]17(O3)(=O)O[W]3(O%15)(O%13)(=O)O[W](O%20)(O6)(=O)(O1)[O]73P(=[O]%112)([O]%23%24)[O]%21%22)=O)=O)=O)=O)=O)[O]%19=P([O]48%12)([O]%17%18)[O]%14%16)=O)=O)=O)=O)=O)O[Ti]1234O[Ti]678(O[Ti]%11%12(O1)([O]=[W]1%13%14(O[W]%15%16(=[O]7)(O[W]7%17(=[O]6)(O[W]6%18(=[O]3)(O[W]3%19(=[O]2)(O[W](=[O]%11)(O1)(=O)(O[W]12%11(O[W]%20%21(O%13)(O[W]%13%22(O%15)(O[W]%15%23(O7)(O[W]7%24(O6)(O[W]6(O3)(O1)(=O)O[W]13(O7)(=O)O[W]7(O%15)(O%13)(=O)O[W](O%20)(O2)(=O)(O1)[O]37P(=[O]%116)([O]%23%24)[O]%21%22)=O)=O)=O)=O)=O)[O]%19=P([O]48%12)([O]%17%18)[O]%14%16)=O)=O)=O)=O)=O)O5)O%10)O9
• Title of publication: A first example of polyoxotungstate-based giant molecule. Synthesis and molecular structure of a tetrapod-shaped Ti–O–Ti bridged anhydride form of Dawson tri-titanium(IV)-substituted polyoxotungstate
• Authors of publication: Sakai, Yoshitaka; Yoza, Kenji; Kato, Chika Nozaki; Nomiya, Kenji
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 3581 - 3586
• a: 29.297 ± 0.002 Å
• b: 29.5965 ± 0.0018 Å
• c: 29.6362 ± 0.0018 Å
• α: 119.464 ± 0.001°
• β: 90.687 ± 0.001°
• γ: 115.478 ± 0.002°
• Cell volume: 19363 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0944
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No