Information card for entry 7017790

Structure parameters

• Formula: C72 H74 Cl4 Mn5 N30 O23
• Calculated formula: C72 H72 Cl4 Mn5 N30 O22
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13([N](N=C%10c%10[n]8[nH]c(c%10)C)=C(c8[n]%12cccc8)C)[O]8[Mn]%10%12([O]1C(c1[n]%12[nH]c(C)c1)=N[N]3=C(c1[n]2cccc1)C)([O]1[Mn]23%12([O]7C(c7[n]9[nH]c(C)c7)=N[N]3=C(c3[n]2cccc3)C)[n]2c(C(=[N]%12N=C1c1[n]%10[nH]c(C)c1)C)cccc2)[n]1[nH]c(cc1C8=N[N]%11=C(c1[n]%13cccc1)C)C)[n]1[nH]c(cc1C6=N[N]4=C(c1[n]5cccc1)C)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: 13.832 ± 0.006 Å
• b: 14.491 ± 0.006 Å
• c: 25.245 ± 0.011 Å
• α: 89.257 ± 0.006°
• β: 88.79 ± 0.006°
• γ: 61.571 ± 0.005°
• Cell volume: 4449 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No