Information card for entry 7231027

Structure parameters

• Chemical name: hexaaquobis{hexakis(isonicotinoyl)cyclotricatechylene}tricopper(II)nitrate
• Formula: C114 H84 Cu3 N18 O48
• Calculated formula: C114 H72 Cu3 N12 O30
• Title of publication: 2D networks of metallo-capsules and other coordination polymers from a hexapodal ligand
• Authors of publication: Thorp-Greenwood, Flora L.; Berry, Gilberte Therese; Boyadjieva, Sophia S.; Oldknow, Samuel; Hardie, Michaele J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 3960
• a: 34.8581 ± 0.0012 Å
• b: 20.3238 ± 0.0007 Å
• c: 30.9326 ± 0.0009 Å
• α: 90°
• β: 97.984 ± 0.003°
• γ: 90°
• Cell volume: 21701.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2812
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No