Information card for entry 7048862

Structure parameters

• Formula: C36.5 H50 Cl4 Cu2 N16 O6.5
• Calculated formula: C36 H48 Cl4 Cu2 N16 O6
• 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: 19.725 ± 0.003 Å
• b: 18.998 ± 0.003 Å
• c: 12.833 ± 0.002 Å
• α: 90°
• β: 95.971 ± 0.005°
• γ: 90°
• Cell volume: 4782.9 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No