Information card for entry 7208883

Structure parameters

• Formula: C24 H36 Cu N6 Ni O11
• Calculated formula: C24 H36 Cu N6 Ni O11
• SMILES: [Cu]12([n]3c(ccc(c3)C(=O)[O-])C(=O)O1)([n]1c(ccc(c1)C(=O)[O-])C(=O)O2)[OH2].[Ni]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)([OH2])[OH2]
• Title of publication: Discrepant gas adsorption in isostructural heterometallic coordination polymers: strong dependence of metal identity
• Authors of publication: Huang, Sheng-Li; Zhang, Long; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 78
• a: 13.8978 ± 0.0008 Å
• b: 15.0595 ± 0.0009 Å
• c: 15.5605 ± 0.0009 Å
• α: 90°
• β: 115.097 ± 0.001°
• γ: 90°
• Cell volume: 2949.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No