Information card for entry 7014284

Structure parameters

• Formula: As2 Cu4 H126 Na12 O168 W30
• Calculated formula: As2 Cu4 Na12 O167.985 W30
• SMILES: O1[W]234(=O)O[W]567(=O)O[W]89(O[W]%10%11(O[W]%12%13(O[W]%14%15(O[W]([O]2%10)(O%11)(O4)(O[W]24(O[W]1(O5)(O2)(=O)O[W]125(O[W]%10%11(O7)(=O)=[O][Cu]7%16[O]%17[As]%18%19=[O]%10[W]%10(=[O][Cu]%20%21[O]=[W]%22%23%24(O[W]%25%26%27(O[W]%28%29%30(O[W]%31%32(O[W]%33%34(O[W]%35%36(O[W]%37%38(O[W]%39%40(O[W](O[W](O%25)(O%39)(O%27)(=O)O[W]%25(O[W]%27%39(O%40)(=O)=[O][Cu]%40%17[O]7[As]7(=[O]%27[W]%17(=[O][Cu]([O]=[W](O4)(O[W]4([O]%18[W](=[O]%21)(O4)(O%13)(=O)O%10)(O%15)(=O)=[O]%40)(O1)(=O)[O]2%19)([O]=5)[O]=[W]1([O]7[W](O%32)(O%22)(=O)(=[O]%16)O1)(O%34)(=O)O%17)(=O)(O%38)O%39)[O]%24%25)(O%23)(=O)=[O]%20)([O]%28%35)(=O)(O%36)O%30)(O%37)=O)(O%33)=O)(=O)O%29)(O%31)=O)(O%26)=O)=O)=O)=O)(=O)(O9)O%11)=O)(O%14)=O)=O)(O%12)=O)(O8)=O)(=O)O3)(O6)=O.[Na+].O.O.O.[Na+].O.[Na+].O.O.[Na+].O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.[Na+].O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O
• Title of publication: Semi-vacant Wells-Dawson anions. Synthesis of tri-tungsten-vacant derivatives and crystallographic studies of [alphabetabetaalpha-(Cu(II)OH2)2(Cu(II))2(AsW15(OH2)3(OH)O52)2]12-.
• Authors of publication: Mbomekalle, Israel Martyr; Keita, Bineta; Nadjo, Louis; Hardcastle, Kenneth I.; Hill, Craig L.; Anderson, Travis M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 4094 - 4095
• a: 12.6822 ± 0.0011 Å
• b: 13.6037 ± 0.0011 Å
• c: 24.978 ± 0.002 Å
• α: 78.697 ± 0.002°
• β: 87.452 ± 0.002°
• γ: 63.699 ± 0.002°
• Cell volume: 3783.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No