Information card for entry 2235655

Structure parameters

• Chemical name: tetra-μ-cyanido-1:2κ^2^<i>C</i>:<i>N</i>;2:3κ^2^<i>N</i>:<i>C</i>; 3:4κ^2^<i>C</i>:<i>N</i>;4:1κ^2^<i>N</i>:<i>C</i>-tetracyanido- 1κ^2^<i>C</i>,3κ^2^<i>C</i>-bis(1,4,7-triisopropyl-1,4,7- triazacyclononane)-2κ^3^<i>N</i>,<i>N</i>',<i>N</i>''; 4κ^3^<i>N</i>,<i>N</i>',<i>N</i>''-dicopper(II)dinickel(II) tetrahydrate
• Formula: C38 H74 Cu2 N14 Ni2 O4
• Calculated formula: C38 H74 Cu2 N14 Ni2 O4
• SMILES: C1#[N][Cu]23([N]4(CC[N]2(CC[N]3(CC4)C(C)C)C(C)C)C(C)C)[N]#C[Ni](C#[N][Cu]23([N]#C[Ni]1(C#N)C#N)[N]1(CC[N]2(CC[N]3(CC1)C(C)C)C(C)C)C(C)C)(C#N)C#N.O.O.O.O
• Title of publication: Discrete water clusters in tetra-μ-cyanido-tetracyanidobis(1,4,7-triisopropyl-1,4,7-triazacyclononane)dicopper(II)dinickel(II) tetrahydrate
• Authors of publication: Cui, Hong-Xia; Wang, Yan-Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m880 - m881
• a: 8.5896 ± 0.0017 Å
• b: 18.092 ± 0.004 Å
• c: 15.615 ± 0.003 Å
• α: 90°
• β: 95.61 ± 0.03°
• γ: 90°
• Cell volume: 2415 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes