Information card for entry 7017230

Structure parameters

• Formula: C68 H75 N34 Ni4 O24
• Calculated formula: C68 H64 N34 Ni4 O24
• SMILES: c1cccc2C(=[N]3N=C4c5cc(n6[n]5[Ni]578([O]4[Ni]493([n]12)[n]1c(C2=N[N]3=C(c%10cccc[n]%10[Ni]%10%113([n]3c(C%12=N[N]%13=C(c%14cccc[n]%14[Ni]%14%15%13([O]%11%12)[n]%11c(C(=N[N]7=C(c7cccc[n]57)N)[O]8%15)cc(n%11c5[n]%14cccc5)C)N)cc(n3c3[n]%10cccc3)C)[O]92)N)cc(n1c1[n]4cccc1)C)[n]1c6cccc1)C)N.CC#N.O.O.N(=O)(=O)[O-].O.O.CC#N.N(=O)(=O)[O-].O.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: 14.105 ± 0.009 Å
• b: 14.105 ± 0.009 Å
• c: 38.379 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7636 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No