Information card for entry 7017792

Structure parameters

• Formula: C90 H84 Cl4 Mn5 N48 O25
• Calculated formula: C90 H78 Cl4 Mn5 N48 O22
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13([O]%14[Mn]%15%16([O]1C(=N[N]5=C(N)c1[n]4ccnc1)c1[n]%16n(c(c1)C)c1ncccc1)([O]1[Mn]45%16([O]7C(=N[N]4=C(N)c4[n]5ccnc4)c4[n]8n(c5ncccc5)c(c4)C)[N](N=C1c1[n]%15n(c4ncccc4)c(c1)C)=C(c1[n]%16ccnc1)N)[n]1n(c4ccccn4)c(cc1C%14=N[N]%11=C(N)c1[n]%13ccnc1)C)[n]1ccncc1C(=[N]%12N=C%10c1[n]9n(c4ncccc4)c(c1)C)N)[n]1n(c4ccccn4)c(cc1C6=N[N]2=C(N)c1[n]3ccnc1)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: 15.011 ± 0.002 Å
• b: 28.447 ± 0.004 Å
• c: 26.921 ± 0.003 Å
• α: 90°
• β: 107.93 ± 0.01°
• γ: 90°
• Cell volume: 10937 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No