Information card for entry 7050867

Structure parameters

• Formula: C54 H124 N18 Ni3 O26
• Calculated formula: C54 H82 N18 Ni3 O22
• Title of publication: [NiL]3[BTC]2??14H2O [L???=???3,10-bis(2-ethyl)-1,3,5,8,10,12-hexaazacyclotetradecane, BTC???=???1,3,5-benzenetricarboxylate]: synthesis, structure and unique selective guest molecule absorption propertiesElectronic supplementary information (ESI) available: 1H NMR spectra of dried 1, as prepared and after immersion in different solvent mixtures. See http://www.rsc.org/suppdata/nj/b2/b202220f/
• Authors of publication: Lu, Tong-Bu; Xiang, Hua; Luck, Rudy L.; Jiang, Long; Mao, Zong-Wan; Ji, Liang-Nian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 969
• a: 8.541 ± 0.002 Å
• b: 14.92 ± 0.004 Å
• c: 17.352 ± 0.005 Å
• α: 115.233 ± 0.004°
• β: 93.117 ± 0.005°
• γ: 96.03 ± 0.005°
• Cell volume: 1977 ± 0.9 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: 0.1538
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No