Information card for entry 7040014

Structure parameters

• Common name: [Ni2(L-Cl-O-bdpa)(mu-acetato)2]ClO4.CH3COCH3
• Formula: C39 H42 Cl2 N6 Ni2 O10
• Calculated formula: C39 H42 Cl2 N6 Ni2 O10
• SMILES: [Ni]12345[O]=C(O[Ni]678([O]=C(O1)C)[O]2c1c(cc(Cl)cc1C[N]4(Cc1cccc[n]51)Cc1[n]3cccc1)C[N]8(Cc1[n]6cccc1)Cc1[n]7cccc1)C.Cl(=O)(=O)(=O)[O-].C(=O)(C)C
• 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: 10.1039 ± 0.0002 Å
• b: 14.0417 ± 0.0002 Å
• c: 28.0477 ± 0.0005 Å
• α: 90°
• β: 91.895 ± 0.001°
• γ: 90°
• Cell volume: 3977.12 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No