Information card for entry 7108884

Structure parameters

• Formula: C13 H31 Cl2 N5 Ni O9
• Calculated formula: C13 H31 Cl2 N5 Ni O9
• SMILES: C1N(C[NH]2CC[NH]3CCC[NH]4CC[NH]1[Ni]234)C(CO)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: An unprecedented dynamic porous metal-organic framework assembled from fivefold interlocked closed nanotubes with selective gas adsorption behaviors
• Authors of publication: Ping Ju; Long Jiang; Tong-Bu Lu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 1820 - 1822
• a: 8.2272 ± 0.0011 Å
• b: 16.486 ± 0.002 Å
• c: 15.625 ± 0.002 Å
• α: 90°
• β: 93.407 ± 0.002°
• γ: 90°
• Cell volume: 2115.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No