Information card for entry 7002378

Structure parameters

• Formula: C48 H64 Cu4 N24 O24
• Calculated formula: C48 H64 Cu4 N24 O24
• SMILES: c1[n]2[Cu]34([N]([N]5=C(c6[n]([Cu]785[n]5ccccc5C(C)=[N]7N=C(c5[n]([Cu]79([N](=C(c%10cccc[n]7%10)C)[N]7=C(c%10[n]([Cu]%11%127[n]7ccccc7C(C)=[N]%11N=C(c7[n]4[nH]c(c7)C)O%12)[nH]c(c%10)C)O9)[OH2])[nH]c(c5)C)O8)[nH]c(c6)C)O3)=C(c2ccc1)C)[OH2].O=N(=O)[O-].O=N(=O)[O-].O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O
• Title of publication: Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 × 2 homoleptic rectangular grids supported by both μ-O and μ-(N-N) bridges derived from a new pyrazole based polydentate Schiff base ligand–magneto-structural correlations and DFT calculation
• Authors of publication: Roy, Somnath; Mandal, Tarak Nath; Barik, Anil Kumar; Gupta, Samik; Fallah, Mohamed Salah El; Tercero, Javier; Butcher, Ray J.; Kar, Susanta Kumar
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 8215 - 8226
• a: 12.62 ± 0.0004 Å
• b: 16.838 ± 0.002 Å
• c: 14.961 ± 0.0005 Å
• α: 90°
• β: 95.072 ± 0.003°
• γ: 90°
• Cell volume: 3166.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No