Information card for entry 7017791

Structure parameters

• Formula: C66 H74 Cl4 Mn5 N36 O26
• Calculated formula: C66 H66 Cl4 Mn5 N36 O22
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13([O]%14[Mn]%15%16([O]%17[Mn]%18%19%20([O]7C(=N[N]%19=C(N)c7[n]%18cccc7)c7[n]9[nH]c(c7)C)[n]7ccccc7C(=[N]%20N=C%17c7[n]%15[nH]c(c7)C)N)([O]1C(=N[N]3=C(N)c1[n]4cccc1)c1[n]%16[nH]c(c1)C)[n]1[nH]c(cc1C%14=N[N]%11=C(N)c1[n]%12cccc1)C)[n]1c(C(=[N]%13N=C%10c3[n]8[nH]c(c3)C)N)cccc1)[n]1[nH]c(cc1C6=N[N]2=C(N)c1[n]5cccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, structural, magnetic, DFT calculations and CShM studies of three new pentanuclear Mn(II) clusters.
• Authors of publication: Mandal, T. N.; Roy, S.; Konar, S.; Jana, A.; Das, K.; Ray, S.; Gupta, S.; Saha, R.; El Fallah, M. S.; Tercero, J.; Butcher, R. J.; Chatterjee, S.; Kar, S. K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 413 - 423
• a: 34.1672 ± 0.0011 Å
• b: 19.6474 ± 0.0007 Å
• c: 29.3633 ± 0.0009 Å
• α: 90°
• β: 111.754 ± 0.002°
• γ: 90°
• Cell volume: 18307.7 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No