Information card for entry 2103239

Structure parameters

• Chemical name: catena-poly[terephthalato-1,4,8,11- -tetraazacyclotetradecanenickel(II)] monohydrate
• Formula: C18 H30 N4 Ni O5
• Calculated formula: C18 H30 N4 Ni O5
• SMILES: [Ni]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)OC(=O)c1ccc(cc1)C(=O)O[Ni]123(OC(=O)c4ccc(cc4)C(=O)[O-])[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.O.O
• 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: 16.2155 ± 0.0004 Å
• b: 16.0404 ± 0.0006 Å
• c: 8.8937 ± 0.0003 Å
• α: 90°
• β: 118.49 ± 0.0016°
• γ: 90°
• Cell volume: 2033.14 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes