Information card for entry 7051545

Structure parameters

• Formula: C16 H31 Cl2 N5 Ni O9
• Calculated formula: C16 H29 Cl2 N5 Ni O9
• SMILES: [Ni]1234([NH]5CC[N]1(CCC[NH]2CC[NH]3CCC5)Cc1[n]4cccc1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Nickel(ii) complexes of cyclen- and cyclam-pyridine: topological reorganisations induced by electron transfer
• Authors of publication: El Ghachtouli, Sanae; Cadiou, Cyril; Déchamps-Olivier, Isabelle; Chuburu, Françoise; Aplincourt, Michel; Patinec, Véronique; Le Baccon, Michel; Handel, Henri; Roisnel, Thierry
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 392
• a: 9.4023 ± 0.0005 Å
• b: 15.7925 ± 0.0005 Å
• c: 16.3876 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2433.33 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No