Information card for entry 7040016

Structure parameters

• Common name: Cu2(L-Cl-O-bdpa)(acetato)2]PF6.H2O
• Formula: C36 H38 Cl Cu2 F6 N6 O6 P
• Calculated formula: C36 H38 Cl Cu2 F6 N6 O6 P
• SMILES: [Cu]123([O]4[Cu]56([N](Cc7c4c(cc(Cl)c7)C[N]2(Cc2cccc[n]12)Cc1cccc[n]31)(Cc1cccc[n]61)Cc1cccc[n]51)OC(=O)C)OC(=O)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Dinuclear metal(ii)-acetato complexes based on bicompartmental 4-chlorophenolate: syntheses, structures, magnetic properties, DNA interactions and phosphodiester hydrolysis.
• Authors of publication: Massoud, Salah S.; Ledet, Catherine C.; Junk, Thomas; Bosch, Simone; Comba, Peter; Herchel, Radovan; Hošek, Jan; Trávníček, Zdeněk; Fischer, Roland C.; Mautner, Franz A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12933 - 12950
• a: 11.039 ± 0.0002 Å
• b: 27.5883 ± 0.0006 Å
• c: 12.799 ± 0.0003 Å
• α: 90°
• β: 90.327 ± 0.001°
• γ: 90°
• Cell volume: 3897.84 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No