Information card for entry 4316644

Structure parameters

• Formula: C17 H39 Cl3 N14 Ni2 O13
• Calculated formula: C17 H39 Cl3 N14 Ni2 O13
• SMILES: [Ni]1234([n]5c6[n]([Ni]789(n%10nn[n]1c6%10)[N](CC[NH2]8)(CC[NH2]7)CC[NH2]9)ccc5)[NH2]CC[N]3(CC[NH2]2)CC[NH2]4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Theoretical and Experimental Study of the Effectiveness of the 5-Pyrimidyl-tetrazolate Bridging Ligand in Mediating Magnetic Exchange Interactions
• Authors of publication: Antonio J. Mota; Antonio Rodríguez-Diéguez; M. Ángeles Palacios; Juan M. Herrera; Dominique Luneau; Enrique Colacio
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8986 - 8996
• a: 12.26 ± 0.005 Å
• b: 16.142 ± 0.005 Å
• c: 17.471 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3458 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No