Information card for entry 7231028

Structure parameters

• Chemical name: trisbromotriscarbonylbis{hexakis(isonicotinoyl)cyclotricatechylene}trirhenium(I) nitromethane clathrate
• Formula: C119 H90 Br3 N14 O37 Re3
• Calculated formula: C116 H78.12 Br3 N14 O33.96 Re3
• 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: 19.6665 ± 0.0004 Å
• b: 19.6665 ± 0.0004 Å
• c: 31.6873 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10613.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1518
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.497
• Weighted residual factors for all reflections included in the refinement: 0.5003
• Goodness-of-fit parameter for all reflections included in the refinement: 2.517
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No