Information card for entry 7040013

Structure parameters

• Common name: [Ni2(LClO-bdpa)(mu2-OAc)2](PF6).3H2O
• Formula: C36 H42 Cl F6 N6 Ni2 O8 P
• Calculated formula: C36 H42 Cl F6 N6 Ni2 O8 P
• 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: 10.4453 ± 0.0003 Å
• b: 20.6559 ± 0.0006 Å
• c: 19.7889 ± 0.0006 Å
• α: 90°
• β: 103.241 ± 0.001°
• γ: 90°
• Cell volume: 4156.1 ± 0.2 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: 0.0637
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No