Information card for entry 7110934

Structure parameters

• Chemical name: tri(bicopper tetraacetate) bis(1,3,5-tri(4-pyridyl)-2,4,6-triazine) bismethanol solvate
• Formula: C62 H68 Cu6 N12 O26
• Calculated formula: C62 H66 Cu6 N12 O26
• Title of publication: An alternative to interpenetration whereby nets with large windows may achieve satisfactory space filling
• Authors of publication: Batten, Stuart R.; Hoskins, Bernard F.; Robson, Richard; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1095
• a: 7.976 ± 0.001 Å
• b: 30.996 ± 0.005 Å
• c: 15.559 ± 0.002 Å
• α: 90°
• β: 104.47 ± 0.01°
• γ: 90°
• Cell volume: 3724.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1436
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No