Information card for entry 7025419

Structure parameters

• Formula: C40 H32 Cu4 K Mo18 N8 O77 P6
• Calculated formula: C40 H32 Cu4 K Mo18 N8 O77 P6
• SMILES: [K]12345678[O]9[Mo]%10%11%12(O[Mo]%13%14%15([O]%16=P%179[O]9%18[Mo]%19%20(O[Mo]%21%18(O%14)(O[Mo]%14%189([O]%20[Mo]9%20([O]%19=P%19([O]2[Mo]2([O]1[Mo](=[O][Cu]1([OH2])(OP%22(=[O]6)O[Mo]6(O[Mo]%23%24(O[Mo]%25%26(O%15)(O[Mo]%15%27(O%10)(O[Mo]([O]=P%10([O]5[Mo]5(O[Mo]([O]%25%10)(O%26)(O%23)(=O)O[Mo]%16(O%13)(O[Mo](OP([O]32)([O]%14%20)=[O][Cu]2([n]3c(c%10[n]2cccc%10)cccc3)[OH2])([O]4%17)(O5)(O%18)=O)(=O)O%21)(O6)(=O)O%22)[O]8%27)(O%24)(=O)OP(O7)(O%15)=[O][Cu]2([n]3c(c4[n]2cccc4)cccc3)[OH2])=O)=O)=O)(=O)O[Mo](=O)(=O)=O)[n]2ccccc2c2[n]1cccc2)=O)(=[O][Cu]1([OH2])(O%19)[n]2ccccc2c2[n]1cccc2)(O9)=O)O%12)(=O)=O)=O)=O)(=O)O%11)=O)=O.O
• Title of publication: P6Mo18O73 heteropolyanion and its four-copper complex: theoretical and experimental investigation.
• Authors of publication: Zhang, Fu-Qiang; Zhang, Xian-Ming; Fang, Rui-Qin; Wu, Hai-Shun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8256 - 8260
• a: 17.8478 ± 0.0016 Å
• b: 27.3104 ± 0.0016 Å
• c: 23.9024 ± 0.0016 Å
• α: 90°
• β: 100.017 ± 0.002°
• γ: 90°
• Cell volume: 11473.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No