Information card for entry 2207634

Structure parameters

• Chemical name: bis(dimethylformamide)bis[μ-3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionato(2-)]bis(thiocyanato)dicopper(II)manganese(II)
• Formula: C52 H54 Cu2 Mn N12 O6 S2
• Calculated formula: C52 H54 Cu2 Mn N12 O6 S2
• SMILES: C12C(=[N]3c4ccccc4C=[N]4[C@@H]5CCCC[C@@H]5[N]5=Cc6c([N]=1[Cu]345[O]=CN(C)C)cccc6)O[Mn]1(N=C=S)(O2)(N=C=S)OC2C(=[N]3c4ccccc4C=[N]4[C@H]5CCCC[C@H]5[N]5=Cc6ccccc6[N]=2[Cu]345[O]=CN(C)C)O1
• Title of publication: A trinuclear Cu~2~Mn complex, [Mn(Cu<i>L</i>)~2~(DMF)~2~](SCN)~2~, where H~2~<i>L</i> is 3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionate(2{-}) and DMF is dimethylformamide
• Authors of publication: Jia, Xue-Qiao; Yang, Guang-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2653 - m2654
• a: 9.951 ± 0.0019 Å
• b: 11.188 ± 0.002 Å
• c: 13.907 ± 0.003 Å
• α: 69.96 ± 0.003°
• β: 83.727 ± 0.004°
• γ: 63.665 ± 0.003°
• Cell volume: 1301.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes