Information card for entry 2014211

Structure parameters

• Chemical name: di-μ-cyano-1:2κ^2^C:N;1:3κ^2^C:N-tetracyano-1κ^4^N-bis(13-ethyl-5,7,7- trimethyl-13-nitro-1,4,8,11-tetraazacyclotetradec-4-ene)- 2κ^4^N^1^,N^4^,N^8^,N^11^;3κ^4^N^1^,N^4^,N^8^,N^11^-dicopper(II)nickel(II) diaqua-1,3κ^2^O-di-μ-cyano-1:2κ^2^C:N;1:3κ^2^C:N-tetracyano-1κ^4^N- bis(13-ethyl-5,7,7-trimethyl-13-nitro-1,4,8,11-tetraazacyclotetradec-4-ene)- 2κ^4^N^1^,N^4^,N^8^,N^11^;3κ^4^N^1^,N^4^,N^8^,N^11^-dicopper(II)nickel(II) bis[tetracyanonickelate(II)] octahydrate
• Formula: C76 H144 Cu4 N36 Ni4 O18
• Calculated formula: C76 H144 Cu4 N36 Ni4 O18
• SMILES: C1C[N]2=C(CC([NH]3CC[NH]4C[C@@](C[NH]1[Cu]234[N]#C[Ni](C#[N][Cu]123[NH]4CC[N]1=C(CC([NH]2CC[NH]3C[C@](C4)(CC)N(=O)=O)(C)C)C)(C#N)C#N)(CC)N(=O)=O)(C)C)C.C1C[N]2[Cu]34([NH]1C[C@](C[NH]3CC[NH]4C(CC=2C)(C)C)(CC)N(=O)=O)[OH2].C(#N)[Ni](C#N)(C#N)C#N.C(#N)[Ni](C#N)(C#N)C#N.C(#N)[Ni](C#N)(C#N)C#N.O.O.O.O.C1C[N]2=C(CC([NH]3CC[NH]4C[C@](C[NH]1[Cu]234[OH2])(CC)N(=O)=O)(C)C)C.O.O.O.O
• Title of publication: A compound of a novel tetraaza-macrocycle with trinuclear tetracyanonickelate-bridged cations
• Authors of publication: Neil F. Curtis; Horst Puschman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: m410 - m413
• a: 11.7497 ± 0.0002 Å
• b: 14.054 ± 0.0003 Å
• c: 17.9014 ± 0.0004 Å
• α: 70.154 ± 0.001°
• β: 78.165 ± 0.001°
• γ: 81.29 ± 0.001°
• Cell volume: 2710.63 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes