Information card for entry 7047482

Structure parameters

• Formula: C12 H160 N6 Na6 O172 P6 Sb2 W28 Zr4
• Calculated formula: C12 H48 N6 Na6 O146 P6 Sb2 W28 Zr4
• SMILES: C[NH2+]C.C[NH2+]C.C[NH2+]C.[Na+].O.O.[O-]P1(=O)O[W]234(O[W]567(=O)O[Sb](O[W]89(=[O][Zr]%10%11%12%13%14[O]=[W]%15%16%17([O]%18=P%19%20[O]%21[W]%22%23%24(O[W]%25%21(=[O][Zr]%21%26%27([O]=[W]%28%29%30(OP(=O)([O-])O[W]%31%32(=O)(=[O][Zr]%33%34%35%36([O]=[W]%37%38%39(O[W]%40%41(O[W]%42%43(O[W]%44%45([O]%46P%47(=[O]%37%40)[O]%37[W]%40%48%49(O[W]%37(=[O][Zr]([O]=P(O%13)([O]2[W](=[O]%11)(O9)(O3)(=O)O1)[O]68)([O]7)([O]4)([O]%40)([O]%39)[O]%44)(=O)(O[W]12([O]3%47[W](O1)(O[W]%46(O%45)(O%49)(O%42)=O)(O%48)(O[W]3(O2)(O%43)(O%41)=O)=O)(=O)=[O]%33)=[O]%35)=O)(O%38)=O)=O)(=[O]%34)=O)=O)[O]=[W]12(=O)(O%32)O[W](=O)(O[Sb](O2)[O-])(O%29)([O]1P(=[O]%27)(O%36)[O]%30%31)=[O]%26)O%28)=O)([O]=[W]%18(=O)(O[W]12([O]%20[W]3(=O)(O[W](O[W]46([O]7%19[W](O[W]7(O%25)(=[O]%14)(=O)O6)(=O)(O4)(O%23)O3)(=O)O%16)(O1)(O%15)=O)(O%24)O2)(=[O]%21)=O)(O%17)=[O]%10)[O]=%22)(=[O]%12)=O)=O)=O)(O5)=O)[O-])=O.O.[Na+].O.O.O.[Na+].O.C[NH2+]C.O.[Na+].O.O.O.[Na+].O.O.O.O.[Na+].O.O.O.C[NH2+]C.C[NH2+]C.O.O.O.O.O.O
• Title of publication: A new tetra-Zr(iv)-substituted polyoxotungstate aggregate.
• Authors of publication: Li, Hai-Lou; Wang, Yue-Lin; Zhang, Zhong; Yang, Bai-Feng; Yang, Guo-Yu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 14017 - 14024
• a: 14.1747 ± 0.0004 Å
• b: 17.761 ± 0.0005 Å
• c: 19.7781 ± 0.0006 Å
• α: 94.068 ± 0.002°
• β: 103.151 ± 0.002°
• γ: 102.989 ± 0.002°
• Cell volume: 4685.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No