Information card for entry 2218345

Structure parameters

• Chemical name: Diaqua-1κO,3κO-di-μ-cyanido-1:2κ^2^N:C;2:3κ^2^C:N-dicyanido-2κ^2^N- bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}- 1κ^4^O,N,N',O';3κ^4^O,N,N',O'-1,3-dimanganese(III)-2-nickel(II)
• Formula: C38 H32 Br4 Mn2 N8 Ni O6
• Calculated formula: C38 H32 Br4 Mn2 N8 Ni O6
• SMILES: c12ccc(cc1C=[N]1C[C@@H]([N]3=Cc4cc(Br)ccc4O[Mn]13(O2)([N]#C[Ni](C#[N][Mn]123([N](=Cc4c(ccc(c4)Br)O3)C[C@H]([N]1=Cc1cc(Br)ccc1O2)C)[OH2])(C#N)C#N)[OH2])C)Br
• Title of publication: Diaqua-1κ<i>O</i>,3κ<i>O</i>-di-μ-cyanido-1:2κ^2^<i>N</i>:<i>C</i>;2:3κ^2^<i>C</i>:<i>N</i>-dicyanido-2κ^2^<i>N</i>-bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';3κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-1,3-dimanganese(III)-2-nickel(II)
• Authors of publication: Sun, Zhen-Hai; Yang, Gui-Bin; Meng, Ling-Bo; Chen, Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m783
• a: 11.619 ± 0.002 Å
• b: 13.514 ± 0.003 Å
• c: 14.741 ± 0.003 Å
• α: 90°
• β: 112.04 ± 0.03°
• γ: 90°
• Cell volume: 2145.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes