Information card for entry 4348959

Structure parameters

• Chemical name: Poly{[tetracosaaquadodeca(mu4-5-cyanoisophtalato-kO:kO':kO'':kO''') dodeca(mu-5-cyanoisophtalato-kO:kO'')octa(mu4-oxide)dotriacontazinc(II)] dodecakis(dimethylformamide)}
• Formula: C252 H204 N36 O140 Zn32
• Calculated formula: C216 H72 N24 O128 Zn32
• SMILES: [OH2]123[Zn]4([OH2])OC(=O)c5cc(cc(c5)C#N)C(=O)O[Zn]5([O]67[Zn]8([OH2])OC(=O)c9cc(cc(c9)C#N)C(=O)O[Zn]9([O]%10%11[Zn]%12([OH2])OC(=O)c%13cc(cc(c%13)C#N)C(=O)O[Zn]%13([O]%14%15[Zn]%16([OH2])OC(=O)c%17cc(cc(c%17)C#N)C(=O)O[Zn]2([OH2])[O]=C2c%17cc(cc(c%17)C#N)C(=[O][Zn]%177[O]=C(c7cc(cc(C#N)c7)C7=[O][Zn]%18%19[O]%20%21[Zn]([OH2])(OC(=O)c%22cc(cc(c%22)C#N)C(=O)O[Zn]%22([O]%23%24[Zn]%25([OH2])OC(=O)c%26cc(cc(c%26)C#N)C(=O)O[Zn]%26([O]%27%28[Zn]%29([OH2])OC(=O)c%30cc(cc(c%30)C#N)C(=O)O[Zn]%30([O]%31%32[Zn]%33([OH2])OC(=O)c%34cc(cc(c%34)C#N)C(=O)O[Zn]%20([OH2])[O]=C(c%20cc(cc(c%20)C#N)C(=[O][Zn]%20%24[O]=C(c%24cc(cc(C#N)c%24)C(=[O][Zn]1(O2)[O]=C1c2cc(cc(c2)C#N)C2=[O][Zn]%24%15[O]=C(c%15cc(cc(C#N)c%15)C(=[O][Zn]%27([O]=C(c%15cc(cc(c%15)C#N)C(=[O][Zn]%15%32[O]=C(c%27cc(cc(C#N)c%27)C(=[O][Zn]%10([O]=C(c%10cc(cc(c%10)C#N)C(=[O]%24)O%16)O9)[O]=C9c%10cc(cc(c%10)C#N)C(O%17)=[O][Zn]6([OH2])OC(=O)c6cc(cc(c6)C#N)C(=O)O[Zn]%21([OH2])[O]=C(c6cc(cc(c6)C#N)C(O%15)=[O][Zn]%31([OH2])OC(=O)c6cc(cc(c6)C#N)C(=O)O[Zn]%11([OH2])O9)O%19)O%12)O%30)O%33)O%26)[O]=C(c6cc(cc(c6)C#N)C(O%20)=[O][Zn]%23([OH2])OC(=O)c6cc(cc(c6)C#N)C(=O)O[Zn]3([OH2])O1)O[Zn]%28([OH2])OC(=O)c1cc(cc(c1)C#N)C(=O)O[Zn]%14([OH2])O2)O%29)O%13)O4)O%22)O%25)O%18)[OH2])[OH2])[OH2])O7)O5)O8)[OH2])[OH2])[OH2]
• Title of publication: Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
• Authors of publication: Seco, Jose M.; Oyarzabal, Itziar; Pérez-Yáñez, Sonia; Cepeda, Javier; Rodríguez-Diéguez, Antonio
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11230 - 11248
• a: 32.767 ± 0.002 Å
• b: 32.767 ± 0.002 Å
• c: 32.767 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 35181 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 202
• Hermann-Mauguin space group symbol: F m -3
• Hall space group symbol: -F 2 2 3
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No