Information card for entry 7026077

Structure parameters

• Formula: C22 H42 B2 Cl F8 N6 Ni2 O4 S2
• Calculated formula: C22 H42 B2 Cl F8 N6 Ni2 O4 S2
• SMILES: [B](F)(F)(F)[F-].[S]12CC[NH]3Cc4cccc5[n]4[Ni]463([Cl][Ni]371([n]1c(cccc1C[NH]3CC[S]4CC[NH]6C5)C[NH]7CC2)[OH2])[OH2].O.[B](F)(F)(F)[F-].O
• Title of publication: New dinuclear nickel(II) and iron(II) complexes with a macrocyclic ligand containing a N6S2 donor-set: synthesis, structural, MALDI-TOF-MS, magnetic and spectroscopic studies.
• Authors of publication: Núñez, Cristina; Bastida, Rufina; Macías, Alejandro; Valencia, Laura; Ribas, Joan; Capelo, José Luis; Lodeiro, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7673 - 7683
• a: 13.856 Å
• b: 19.805 Å
• c: 14.725 Å
• α: 90°
• β: 111.43°
• γ: 90°
• Cell volume: 3761.44 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.078
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No