Information card for entry 2206963

Structure parameters

• Chemical name: catena-Poly[bis(ethylenediamine-κ^2^N,N')copper(II) (2,3-dimercaptobutenedinitrile-κ^2^S,S')(2,3-dimercaptobutenedinitrile- κ^4^S,S',N,N')cuprate(II)]
• Formula: C28 H52 Cd2 N20 Ni2 O2 S8
• Calculated formula: C28 H52 Cd2 N20 Ni2 O2 S8
• SMILES: [NH2]1[Ni]23([NH2]CC[NH2]3)([NH2]CC[NH2]2)[NH2]CC1.O.S1[Cd]23(SC(=C1C#N)C#N)[S](C(=C(C#N)S3)C#N)[Cd]13(SC(=C(C#N)S1)C#N)[S]2C(=C(C#N)S3)C#N.C1[NH2][Ni]23([NH2]C1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O
• Title of publication: <i>catena</i>-Poly[tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) [cadmium(II)-di-μ-1,2-dicyanoethylenedithiolato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>'] monohydrate]
• Authors of publication: Fu, Ai-Yun; Wang, Da-Qi; Jian-Xin Xing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2115 - m2117
• a: 7.5796 ± 0.0015 Å
• b: 19.255 ± 0.004 Å
• c: 17.201 ± 0.004 Å
• α: 90°
• β: 100.509 ± 0.004°
• γ: 90°
• Cell volume: 2468.3 ± 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: 0.1189
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0829
• 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