Information card for entry 2012049

Structure parameters

• Chemical name: μ-1,4-Benzenedicarboxylato-bis[trans-aqua(1,4,8,11-tetraazacyclotetradecane )nickel(II)] diperchlorate
• Formula: C28 H56 Cl2 N8 Ni2 O14
• Calculated formula: C28 H56 Cl2 N8 Ni2 O14
• SMILES: [Ni]123([OH2])([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)OC(=O)c1ccc(cc1)C(=O)O[Ni]123([OH2])[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: μ-1,4-Benzenedicarboxylato-bis[<i>trans</i>-aqua(1,4,8,11-tetraazacyclotetradecane)nickel(II)] diperchlorate forms a three-dimensional hydrogen-bonded framework
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 683 - 686
• a: 10.2842 ± 0.0003 Å
• b: 14.9172 ± 0.0004 Å
• c: 13.0621 ± 0.0004 Å
• α: 90°
• β: 102.522 ± 0.0011°
• γ: 90°
• Cell volume: 1956.21 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes