Information card for entry 4336118

Structure parameters

• Formula: C86 H128 Cl8 Gd4 Mn8 N8 O64
• Calculated formula: C86 H128 Cl8 Gd4 Mn8 N8 O64
• SMILES: c1(ccc2c(c1)C1O[Mn]34(Oc5ccc(cc5C5=[N]3[O]3[Gd]6789([O]4[N]=1[Mn]14(O2)[O]9[Mn]29([N]%10[O]8[Mn]8([N]%11[O]6[Gd]63(O5)(OC=%11c3c(O8)ccc(c3)Cl)([OH]C)([OH]C)[O]=C(C)O6)(OC=%10c3c(ccc(c3)Cl)O2)([OH]C)[OH]C)([O]4(C)[Mn]2345[N]6[O]8[Gd]%10%11%12%13([O]%14[N]%15=C(O[Mn]%16%14([N]%14[O]%10[Gd]%10%17(OC=%14c%14c(O%16)ccc(c%14)Cl)(OC%14=[N]([O]%10%11)[Mn]8(Oc8ccc(cc8%14)Cl)(OC=6c6c(ccc(c6)Cl)O2)([OH]C)[OH]C)([OH]C)([OH]C)OC(=[O]%17)C)([OH]C)[OH]C)c2c(ccc(c2)Cl)O[Mn]%15([O]3%12)([O]94C)[O]=C(C)O5)(OC(C)=[O]%13)[OH2])[O]=C(C)O1)(OC(C)=[O]7)[OH2])Cl)([OH]C)[OH]C)Cl.CO.CO.O.O.O.O.CO.CO.O.O
• Title of publication: Family of Mixed 3d-4f Dimeric 14-Metallacrown-5 Compounds: Syntheses, Structures, and Magnetic Properties
• Authors of publication: Fan Cao; Suna Wang; Dacheng Li; Suyuan Zeng; Meiju Niu; You Song; Jianmin Dou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10747 - 10755
• a: 12.9985 ± 0.0011 Å
• b: 13.0134 ± 0.0012 Å
• c: 20.455 ± 0.002 Å
• α: 80.806 ± 0.001°
• β: 79.867 ± 0.001°
• γ: 83.792 ± 0.002°
• Cell volume: 3350.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No