Information card for entry 7013707

Structure parameters

• Chemical name: [Ni2L1Br2(H2O)4]Br2.2H2O (L1=1,4,7,16,19,22-hexaza-10,13,25,28-tetraoxacyclotriacontane)
• Formula: C20 H58 Br4 N6 Ni2 O10
• Calculated formula: C20 H46 Br4 N6 Ni2 O10
• SMILES: [NH]12CC[NH]3CC[NH](CCOCCOCC[NH]4CC[NH]5CC[NH](CCOCCOCC2)[Ni]45(Br)([OH2])[OH2])[Ni]13(Br)([OH2])[OH2].[Br-].O.[Br-].O
• Title of publication: Coordination features of ditopic oxa-azamacrocycles toward Ni(II) and Co(II). Dioxygen uptake by their dinuclear Co(II) complexes.
• Authors of publication: Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Duce, Celia; Fornasari, Patrizia; Giorgi, Claudia; Paoletti, Piero; Pardini, Rodolfo; Rosaria Tinè, Maria; Valtancoli, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 463 - 469
• a: 8.354 ± 0.003 Å
• b: 18.862 ± 0.003 Å
• c: 12.057 ± 0.004 Å
• α: 90°
• β: 100.95 ± 0.03°
• γ: 90°
• Cell volume: 1865.3 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No