Information card for entry 4309840

Structure parameters

• Formula: C12 H30 Cl2 N6 Ni O8
• Calculated formula: C12 H30 Cl2 N6 Ni O8
• SMILES: C12(C)[NH2][Ni]345([NH](C1)CC[NH]3C2)[NH]1CC(C[NH]4CC1)(C)[NH2]5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: First-Transition-Metal Complexes Containing the Ligands 6-Amino-6-methylperhydro-1,4-diazepine (AAZ) and a New Functionalized Derivative: Can AAZ Act as a Mimetic Ligand for 1,4,7-Triazacyclononane?
• Authors of publication: Rosely A. Peralta; Ademir Neves; Adailton J. Bortoluzzi; Annelise Casellato; Ademir dos Anjos; Alessandra Greatti; Fernando R. Xavier; Bruno Szpoganicz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7690 - 7692
• a: 9.3031 ± 0.0007 Å
• b: 13.7491 ± 0.0011 Å
• c: 9.383 ± 0.0014 Å
• α: 90°
• β: 119.673 ± 0.005°
• γ: 90°
• Cell volume: 1042.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0457
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No