Information card for entry 2012251

Structure parameters

• Common name: [Cu(en)2(H2O)2][Ni(en)3]2(2,6nds)3.4H2O
• Chemical name: Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate) tetrahydrate
• Formula: C46 H94 Cu N16 Ni2 O24 S6
• Calculated formula: C46 H94 Cu N16 Ni2 O24 S6
• SMILES: C1[NH2][Ni]23([NH2]C1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C1C[NH2][Cu]2([NH2]1)([NH2]CC[NH2]2)([OH2])[OH2].c1c(S(=O)(=O)[O-])cc2c(cc(cc2)S(=O)(=O)[O-])c1.O=S(=O)([O-])c1ccc2c(c1)ccc(S(=O)(=O)[O-])c2.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.O.O.C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O.O
• Title of publication: Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate) tetrahydrate
• Authors of publication: Cai, Jiwen; Feng, Xiao-Long; Hu, Xiao-Peng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1168 - 1170
• a: 11.8728 ± 0.0017 Å
• b: 12.5961 ± 0.0017 Å
• c: 13.903 ± 0.002 Å
• α: 91.553 ± 0.002°
• β: 105.95 ± 0.002°
• γ: 115.017 ± 0.002°
• Cell volume: 1786.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No