Information card for entry 2103234

Structure parameters

• Chemical name: Bis-(3,5-dinitrobenzoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)
• Formula: C24 H30 N8 Ni O12
• Calculated formula: C24 H30 N8 Ni O12
• SMILES: C1C[NH]2CCC[NH]3[Ni]42([NH]1CCC[NH]4CC3)(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: [Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 78 - 93
• a: 7.7663 ± 0.0003 Å
• b: 9.7845 ± 0.0006 Å
• c: 10.4026 ± 0.0007 Å
• α: 99.826 ± 0.002°
• β: 97.966 ± 0.002°
• γ: 108.388 ± 0.002°
• Cell volume: 723.3 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes