Information card for entry 2226879

Structure parameters

• Chemical name: Poly[(μ-β-hexacosaoxidooctamolybdato)tetrakis[3- (2-pyridyl)pyrazole]dizinc(II)]
• Formula: C16 H14 Mo4 N6 O13 Zn
• Calculated formula: C16 H14 Mo4 N6 O13 Zn
• SMILES: [Zn]123([n]4c(cc[nH]4)c4cccc[n]14)([n]1c(cc[nH]1)c1cccc[n]21)[O]=[Mo]12(O[Mo]45([O]6[Mo]78(=O)(=O)[O]4[Mo]49%10([O]%115[Mo]56(O1)(=O)[O]1[Mo]([O]4[Mo]%111(O2)(=O)=O)(=O)(=O)(O[Mo](O%10)(O8)(=O)=[O][Zn]12([n]4c(cc[nH]4)c4cccc[n]14)[n]1c(cc[nH]1)c1cccc[n]21)[O]795)=O)(=[O][Zn]12([n]4c(cc[nH]4)c4cccc[n]14)([n]1c(cc[nH]1)c1cccc[n]21)[O]=[Mo]12(O[Mo]45([O]6[Mo]78(=O)(=O)[O]4[Mo]49%10([O]%115[Mo]56(O1)(=O)[O]1[Mo]([O]4[Mo]%111(O2)(=O)=O)(=O)(=O)(O[Mo](O%10)(O8)(=O)=[O][Zn]12([n]4c(cc[nH]4)c4cccc[n]14)[n]1c(cc[nH]1)c1cccc[n]21)[O]795)=O)(=[O]3)=O)=O)=O)=O
• Title of publication: Poly[(μ-β-hexacosaoxidooctamolybdato)tetrakis[3-(2-pyridyl)pyrazole]dizinc(II)]
• Authors of publication: Hao, Lujiang; Liu, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m879
• a: 10.0791 ± 0.0008 Å
• b: 11.5339 ± 0.001 Å
• c: 11.6078 ± 0.001 Å
• α: 89.007 ± 0.001°
• β: 74.731 ± 0.001°
• γ: 74.623 ± 0.001°
• Cell volume: 1253.19 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes