Information card for entry 7000025

Structure parameters

• Common name: (Cu2((20)Py2N4)(CH3CN)4).(Ni((20)Py2N4)).(SO4)2(CLO4)2.0.25H2O
• Formula: C68 H104 Cl8 Cu2 N22 Ni2 O33
• Calculated formula: C68 H104 Cl8 Cu2 N22 Ni2 O33
• Title of publication: Ditopic hexaazamacrocycles containing pyridine: synthesis, protonation and complexation studies.
• Authors of publication: Li, Feng; Delgado, Rita; Costa, Judite; Drew, Michael G. B.; Felix, Vitor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 82 - 91
• a: 44.912 ± 0.053 Å
• b: 12.707 ± 0.014 Å
• c: 17.266 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9854 ± 19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.2008
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3246
• Weighted residual factors for all reflections included in the refinement: 0.3624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No