Information card for entry 7026359

Structure parameters

• Formula: C20 H18 Cl2 Cu2 N16 Ni2 O5
• Calculated formula: C20 H18 Cl2 Cu2 N16 Ni2 O6
• SMILES: c12[n](cccn1)[Cu]13(Cl)[N]4=C2N[Ni]25[n]6c(C(=[N]2O[Cu]2([n]7c(nccc7)C7=[N]2[O]3[Ni]2(N7)[n]3c(C(=[N]2O1)N)nccc3)([O]45)Cl)N)nccc6.O.O
• Title of publication: Use of 2-pyrimidineamidoxime to generate polynuclear homo-/heterometallic assemblies: synthesis, crystal structures and magnetic study with theoretical investigations on the exchange mechanism.
• Authors of publication: Gole, Bappaditya; Chakrabarty, Rajesh; Mukherjee, Sandip; Song, You; Mukherjee, Partha Sarathi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9766 - 9778
• a: 8.6134 ± 0.0011 Å
• b: 9.7382 ± 0.0012 Å
• c: 10.3083 ± 0.0013 Å
• α: 66.03 ± 0.002°
• β: 83.795 ± 0.002°
• γ: 65.826 ± 0.002°
• Cell volume: 719.03 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No