Information card for entry 7033321

Structure parameters

• Common name: [Ni2(LClO-bdpa)(CH3OH)2Cl2]PF6
• Formula: C34 H38 Cl3 F6 N6 Ni2 O3 P
• Calculated formula: C34 H38 Cl3 F6 N6 Ni2 O3 P
• SMILES: [Ni]123(Cl)([O]4[Ni]56(Cl)([OH]C)[n]7c(cccc7)C[N]6(Cc6cc(Cl)cc(c46)C[N]3(Cc3[n]2cccc3)Cc2[n]1cccc2)Cc1[n]5cccc1)[OH]C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Magnetic and structural properties of dinuclear singly bridged-phenoxido metal(ii) complexes.
• Authors of publication: Massoud, Salah S.; Spell, Mark; Ledet, Catherine C.; Junk, Thomas; Herchel, Radovan; Fischer, Roland C.; Trávníček, Zdeněk; Mautner, Franz A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2110 - 2121
• a: 13.4024 ± 0.0005 Å
• b: 18.0346 ± 0.0007 Å
• c: 32.6751 ± 0.0012 Å
• α: 90°
• β: 98.282 ± 0.002°
• γ: 90°
• Cell volume: 7815.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No