Information card for entry 7219315

Structure parameters

• Formula: C34 H52 Cu N4 O11
• Calculated formula: C34 H46 Cu N4 O8
• SMILES: C1C[NH]2[Cu]34[NH](CC[N]4([C@@H](C)CC2(C)C)Cc2cc(C(=O)O)cc(C(=O)[O-])c2)C(C[C@@H](C)[N]13Cc1cc(cc(C(=O)[O-])c1)C(=O)O)(C)C
• Title of publication: Syntheses, structures, gas adsorption and reversible iodine adsorption of two porous Cu(ii) MOFs
• Authors of publication: Zhang, Hong-Mei; Wu, Hua; Liu, Ying-Ying; Yang, Jin; Kang, Da-Wei; Ma, Jian-Fang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1583
• a: 9.651 ± 0.001 Å
• b: 15.7906 ± 0.0012 Å
• c: 12.8901 ± 0.0011 Å
• α: 90°
• β: 92.055 ± 0.009°
• γ: 90°
• Cell volume: 1963.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1786
• Residual factor for significantly intense reflections: 0.1154
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No