Information card for entry 7000437

Structure parameters

• Formula: C80 H190 Mn20 N0 Na4 O97 P12
• Calculated formula: C80 H156 Mn20 Na4 O97 P12
• SMILES: [Mn]1234[O]5[Mn]678[O]1[Mn]19([O]=P([O]%10[Mn]%11%12%13[O]1[Mn]1%14%15[O]%11[Mn]%11%16([O]%17[Mn]%18%19%20([O]%21[Mn]%22([O]%23[Mn]%24%25%26([O]%27[Mn]%28%29([O]%30[Mn]%31%32%33([O]%34[Mn]%35%36%37[O]%38[Mn]%39%40%41([O]%42[Mn]%43%44%45([O]%46[Mn]%47([O]%48[Mn]%495([O]=P(O6)([O]5[Mn]%46%48([O]=P(O[Mn]%34%38([O](P(O%31)(=[O][Mn]%27%30(OP(=[O]%24)([O]([Mn]%21%23([O]=P(O%14)([O]%11%18)C(C)(C)C)[O]=C(O%20)C)[Na]([O]1P(O9)(=[O]8)C(C)(C)C)(OC(=[O][Na]%10([O]%22P(O%29)(=[O]%25)C(C)(C)C)([OH2])[OH2])C)([OH2])[OH2])C(C)(C)C)[O]=C(O%33)C)C(C)(C)C)[Na]5(OC(=[O][Na]([O]%47P(=[O]3)(O%49)C(C)(C)C)([OH2])([OH2])[O]%37P(=[O]%32)(O%28)C(C)(C)C)C)([OH2])[OH2])OC(=[O]%41)C)([O]%39%43)C(C)(C)C)[O]=C(O%45)C)C(C)(C)C)([O]=C(O4)C)[OH2])([O]=P%42(O%35)C(C)(C)C)[O]=C(O%44)C)[O]=C(O%40)C)[O]=C(O%36)C)[OH2])[O]=C(O%26)C)[OH2])([O]=P%17(O%12)C(C)(C)C)[O]=C(O%19)C)[O]=C(O%16)C)([O]=C(O%13)C)OC(=[O]%15)C)(O2)C(C)(C)C)([O]=C(O7)C)[OH2].O.O.O.O.O
• Title of publication: Synthesis and characterization of a series of manganese phosphonate complexes with various valences and nuclearity
• Authors of publication: Wang, Mei; Ma, Chengbing; Wen, Huimin; Chen, Changneng
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 6
• Pages of publication: 994 - 1003
• a: 32.7675 ± 0.0014 Å
• b: 23.7759 ± 0.0008 Å
• c: 29.1312 ± 0.0014 Å
• α: 90°
• β: 105.886 ± 0.003°
• γ: 90°
• Cell volume: 21828.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No