Information card for entry 7106473

Structure parameters

• Formula: C112 H87.5 Cu4 N10 O36
• Calculated formula: C112 H76 Cu4 N10 O36
• SMILES: N12C(=O)[C@@H]3C4[C@H]5[C@@H](C(C=C4)[C@@H]3C2=O)C(=O)N(c2cccc(C3=[O][Cu]467([O]=C8O[Cu]96([O]=C(O4)c4cc(N6C(=O)[C@@H]%10C%11[C@@H]%12C(=O)N(c%13cc(C%14=[O][Cu]%15%16%17([Cu](O%14)([O]=C(c%14cc1ccc%14)O%15)([OH2])([O]=C(O%16)c1cc(N%14C(=O)[C@H]%15C%16[C@H]%18C(=O)N(c%19cc8ccc%19)C(=O)[C@H]%18C(C=C%16)[C@H]%15C%14=O)ccc1)OC(c1cccc(c1)N1C(=O)[C@@H]8[C@@H](C%14C=CC8[C@@H]8[C@H]%14C(=O)N(C8=O)c8cc(C(=[O]9)O7)ccc8)C1=O)=[O]%17)[O]=C(N(C)C)C)ccc%13)C(=O)[C@@H]%12C(C=C%11)[C@@H]%10C6=O)ccc4)(O3)[O]=C(N(C)C)C)[OH2])c2)C5=O
• Title of publication: A new type of polyhedron-based metal-organic frameworks with interpenetrating cationic and anionic nets demonstrating ion exchange, adsorption and luminescent properties
• Authors of publication: Zheng-Jie Zhang; Wei Shi; Zheng Niu; Huan-Huan Li; Bin Zhao; Peng Cheng; Dai-Zheng Liao; Shi-Ping Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6425
• a: 19.9699 ± 0.0019 Å
• b: 17.073 ± 0.0015 Å
• c: 30.915 ± 0.002 Å
• α: 90°
• β: 126.461 ± 0.004°
• γ: 90°
• Cell volume: 8477.2 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No