Information card for entry 7040017

Structure parameters

• Common name: [Zn2(L-Cl-O-bdpa)(mu-acetato)2]PF6
• Formula: C36 H36 Cl F6 N6 O5 P Zn2
• Calculated formula: C36 H36 Cl F6 N6 O5 P Zn2
• SMILES: [Zn]12345[O]6[Zn]78([O]=C(O1)C)(OC(=[O]2)C)[N](Cc1c6c(cc(Cl)c1)C[N]3(Cc1[n]5cccc1)Cc1[n]4cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.205 ± 0.0014 Å
• b: 12.071 ± 0.0017 Å
• c: 16.93 ± 0.002 Å
• α: 90.53 ± 0.02°
• β: 106.84 ± 0.02°
• γ: 104.35 ± 0.02°
• Cell volume: 1926.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No