Information card for entry 7016441

Structure parameters

• Formula: C20.25 H34.875 Cl2 N3.125 Ni O5.75
• Calculated formula: C20.25 H30.125 Cl2 N3.125 Ni O5.75
• Title of publication: Interaction of Co(ii), Ni(ii) and Cu(ii) with dibenzo-substituted macrocyclic ligands incorporating both symmetrically and unsymmetrically arranged N, O and S donors.
• Authors of publication: Vasilescu, I. M.; Baldwin, D. S.; Bourne, D. J.; Clegg, J. K.; Li, F.; Lindoy, L. F.; Meehan, G. V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 34
• Pages of publication: 8675 - 8684
• a: 12.0787 ± 0.0008 Å
• b: 18.0874 ± 0.0013 Å
• c: 24.7617 ± 0.0018 Å
• α: 90°
• β: 100.238 ± 0.002°
• γ: 90°
• Cell volume: 5323.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.111
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No