Information card for entry 7012542

Structure parameters

• Formula: C20 H31 Cl2 Cu N7 O8
• Calculated formula: C20 H30 Cl2 Cu N7 O8
• SMILES: [Cu]12345[n]6c7cccc6C[NH]1CC[NH]2CC[NH]3CC[NH]4CC[N]Cc1[n]5c7ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Cu(ii) and Ni(ii) complexes with dipyridine-containing macrocyclic polyamines with different binding unitsElectronic supplementary information (ESI) available: selected bond lengths [Å] and angles [°] for [CuL1](ClO4)2 (Table S1) and for [NiL1](ClO4)2 (Table S2); absorption spectra of L2 in the presence of Cu(ii) (1 ∶ 1 molar ratio) at different pH values (Fig. S1). See http://www.rsc.org/suppdata/dt/b2/b211904h/
• Authors of publication: Anda, Carmen; Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Fornasari, Patrizia; Giorgi, Claudia; Valtancoli, Barbara; Lodeiro, Carlos; Jorge Parola, A.; Pina, Fernando
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1299
• a: 14.245 ± 0.005 Å
• b: 18.438 ± 0.007 Å
• c: 20.233 ± 0.007 Å
• α: 90°
• β: 101.26 ± 0.03°
• γ: 90°
• Cell volume: 5212 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.2377
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2225
• Weighted residual factors for all reflections included in the refinement: 0.2892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No