Information card for entry 7017228

Structure parameters

• Formula: C64 H56 Cu4 N32 O16
• Calculated formula: C64 H56 Cu4 N32 O16
• SMILES: [n]12n3c(C)cc2C2=N[N]4=C(c5cccc[n]5[Cu]5674[O]2[Cu]241([n]1c3cccc1)[O]1C(=N[N]4=C(c3cccc[n]23)N)c2cc(n3[n]2[Cu]241([n]1ccccc1C(=[N]2N=C1c2cc(n8[n]2[Cu]29([n]%10c8cccc%10)([O]41)[O]5C(=N[N]9=C(c1cccc[n]21)N)c1cc(n([n]61)c1[n]7cccc1)C)C)N)[n]1c3cccc1)C)N.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Self assembled tetranuclear Cu(4)(ii), Ni(4)(ii) [2 ×2] square grids and a dicopper(ii) complex of heterocycle based polytopic ligands - Magnetic studies.
• Authors of publication: Mandal, Tarak Nath; Roy, Somnath; Konar, Saugata; Jana, Atanu; Ray, Sangita; Das, Kinsuk; Saha, Rajat; El Fallah, Mohamed Salah; Butcher, Ray J.; Chatterjee, Sudipta; Kar, Susanta Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11866 - 11875
• a: 19.921 ± 0.007 Å
• b: 38.224 ± 0.016 Å
• c: 14.084 ± 0.005 Å
• α: 90°
• β: 134.89 ± 0.005°
• γ: 90°
• Cell volume: 7598 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No