Information card for entry 8102786

Structure parameters

• Common name: [μ-12,25-Dimethyl-3,8,16,21-tetraaza- tricyclo[21.3.1.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-\ diolato-κ^4^N^3^,N^8^,O^27^,O^28^:κ^4^N^16^,N^21^,O^27^,O^28^]-\ dicopper(II)-nicotinicacid- methanol-water(2:1:5.5)
• Chemical name: [μ-12,25-Dimethyl-3,8,16,21-tetraaza- tricyclo[21.3.1.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-\ diolato-κ^4^N^3^,N^8^,O^27^,O^28^:κ^4^N^16^,N^21^,O^27^,O^28^]-\ dicopper(II)-nicotinicacid- methanol-water(2:1:5.5)
• Formula: C39 H56 Cu2 N6 O12.5
• Calculated formula: C39 H56 Cu2 N6 O12.5
• Title of publication: Crystal structure of diaqua[m-12,25-dimethyl-3,8,16,21-tetraazatricyclo[21.3.1.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato-k4N3,N8,O27,O28:k4N16,N21,O27,O28]dicopper(II) bisnicotinate — methanol — water (1:1:3.5), [Cu2(H2O)2(C26H38N4O2)][C6H4NO2]2 · CH3OH · 3.5H2O
• Authors of publication: Wei-Jie Gong; Ying-Ying Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 441
• a: 8.3996 ± 0.0003 Å
• b: 14.0927 ± 0.0004 Å
• c: 18.2568 ± 0.0006 Å
• α: 93.517 ± 0.003°
• β: 97.787 ± 0.003°
• γ: 98.029 ± 0.003°
• Cell volume: 2113.09 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No