Information card for entry 7021368

Structure parameters

• Common name: Cu26_metal phosphonate
• Formula: C206 H298 Cl6 Cu26 N4 O68 P18
• Calculated formula: C206 H298 Cl6 Cu26 N4 O68 P18
• SMILES: CC#N.P12(Cc3c(c(cc(c3C)C)C)C)=[O][Cu]34[O]5P6(Cc7c(c(cc(c7C)C)C)C)=[O][Cu]7(O1)[O]1P8(Cc9c(c(cc(c9C)C)C)C)[O]9[Cu]%10%11[O]=P%12(Cc%13c(C)c(C)cc(c%13C)C)O[Cu]%13([O]=8)[O]8P%14(Cc%15c(c(cc(c%15C)C)C)C)[O]%15[Cu]%16%17[O]%18P%19(Cc%20c(c(cc(c%20C)C)C)C)=[O][Cu]%20%21[O]%22P%23(Cc%24c(c(cc(c%24C)C)C)C)=[O][Cu]%24%25[O]=P%26(Cc%27c(c(cc(c%27C)C)C)C)O[Cu]%27%22[O]%22P%28(Cc%29c(c(cc(c%29C)C)C)C)=[O][Cu]5([OH2][Cu]([O]=P(Cc5c(c(cc(c5C)C)C)C)(O%16)O[Cu]%18(Cl)(O%28)[OH]%21%27)([O]6[Cu]18([N]#CC)[OH2])[O]=%14)[OH]4[Cu]%22(Cl)([O]=P1(Cc4c(c(cc(c4C)C)C)C)[O]3[Cu]3(O2)(Cl)[O]=P2(Cc4c(c(cc(c4C)C)C)C)[O]4[Cu]5([O]=P6(Cc8c(c(cc(c8C)C)C)C)[O]%10[Cu]8(Cl)([O]=P%10([O]%14[Cu](Cl)(O%19)([OH]%17[Cu]%15(O%10)[OH]%13)[O]=P%10(Cc%13c(c(cc(c%13C)C)C)C)O[Cu]%13%14[OH]8[Cu]8(O6)[O]%13P6(Cc%13c(c(cc(c%13C)C)C)C)=[O][Cu](O%10)([O]%23[Cu]%10([N]#CC)([O]6[Cu]6([O]=P(Cc%13c(c(cc(c%13C)C)C)C)(O[Cu]%134[O](P(Cc4c(c(cc(c4C)C)C)C)(=[O]6)[O]%24%10)[Cu](O1)([OH]3%13)[OH]%25)O5)[OH2]8)[OH2])[OH]%20)Cc1c(c(cc(c1C)C)C)C)O%12)([OH]%11[Cu]9([OH]7)O2)Cl)O%26.CC#N
• Title of publication: A hexaicosametallic copper(ii) phosphonate.
• Authors of publication: Chandrasekhar, Vadapalli; Sahoo, Dipankar; Narayanan, Ramakirushnan Suriya; Butcher, Raymond J.; Lloret, Franscesc; Pardo, Emilio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 8192 - 8196
• a: 39.396 ± 0.003 Å
• b: 23.23 ± 0.003 Å
• c: 39.059 ± 0.005 Å
• α: 90°
• β: 114.353 ± 0.003°
• γ: 90°
• Cell volume: 32565 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No