Information card for entry 7048863

Structure parameters

• Formula: C72 H70 Cl Cu3 N30 Na2 O16
• Calculated formula: C72 H66 Cl Cu3 N30 Na2 O16
• SMILES: [n]12n3[Cu]456n7[n]8c(nc7c7[n]4cccc7)c4cccc[n]4[Na]4798[n]8n%10[Cu]%11%12([n]%13ccccc%13c%13nc%14c%15cccc[n]%15[Na]%151([n]%14n%11%13)([n]1c(c%11cccc[n]%15%11)nc%11c%13cccc[n]%13[Cu]%13(n1%11)(n1c(nc(c%11cccc[n]9%11)[n]71)c1cccc[n]%131)[O]5%12)[n]1c(c2nc3c2cccc[n]62)cccc1)[n]1ccccc1c%10nc8c1[n]4cccc1.O.O.Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O
• Title of publication: Copper(ii) self-assembled clusters of bis((pyridin-2-yl)-1,2,4-triazol-3-yl)alkanes. Unusual rearrangement of ligands under reaction conditions.
• Authors of publication: Gusev, Alexey; Nemec, Ivan; Herchel, Radovan; Shul'gin, Victor; Ryush, Irina; Kiskin, Michail; Efimov, Nickolay; Ugolkova, Elena; Minin, Vadim; Lyssenko, Konstantin; Eremenko, Igor; Linert, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 9
• Pages of publication: 3052 - 3060
• a: 15.506 ± 0.003 Å
• b: 16.16 ± 0.003 Å
• c: 20.311 ± 0.004 Å
• α: 86.84 ± 0.003°
• β: 89.884 ± 0.003°
• γ: 61.689 ± 0.003°
• Cell volume: 4472.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2127
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.713
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No