Information card for entry 7017229

Structure parameters

• Formula: C44 H44 Cl4 Cu4 N24 O20
• Calculated formula: C44 H44 Cl4 Cu4 N24 O20
• SMILES: c1c2C(N)=[N]3N=C4c5cc([nH][n]5[Cu]567[n]8ccccc8C(N)=[N]6N=C6[O]7[Cu]78([N](=C(c9[n]7cccc9)N)N=C7c9cc(C)[nH][n]9[Cu]9%10([N](=C(c%11cccc[n]%10%11)N)N=C%10[O]9[Cu]3([O]45)([n]2ccc1)[n]1c%10cc(C)[nH]1)[O]87)[n]1c6cc(C)[nH]1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 14.745 ± 0.001 Å
• b: 21.597 ± 0.001 Å
• c: 26.18 ± 0.002 Å
• α: 90°
• β: 121.57 ± 0.01°
• γ: 90°
• Cell volume: 7103.1 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1792
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2698
• Weighted residual factors for all reflections included in the refinement: 0.3486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No