Information card for entry 2103238

Structure parameters

• Chemical name: [Aqua-(5-hydroxyisophthalato)-1,4,8,11- tetraazacyclotetradecanenickel(II)] tetrahydrate
• Formula: C18 H38 N4 Ni O10
• Calculated formula: C18 H38 N4 Ni O10
• SMILES: [Ni]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)(OC(=O)c1cc(cc(O)c1)C(=O)[O-])[OH2].O.O.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: 18.4057 ± 0.0008 Å
• b: 9.6927 ± 0.0004 Å
• c: 13.4648 ± 0.0005 Å
• α: 90°
• β: 96.724 ± 0.002°
• γ: 90°
• Cell volume: 2385.61 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes