Information card for entry 7200369

Structure parameters

• Formula: C72.5 H95 B2 Cu6 F20 N13 O7.5 S13 Si2
• Calculated formula: C70 H77 B2 Cu6 F20 N13 O5 S13 Si2
• Title of publication: Second-sphere hydrogen-bonding in heteroditopic mercaptopyridinium copper(I) frameworks
• Authors of publication: Bianketti, Sławomir; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 763
• a: 23.242 ± 0.005 Å
• b: 15.31 ± 0.003 Å
• c: 28.12 ± 0.006 Å
• α: 90°
• β: 97.551 ± 0.005°
• γ: 90°
• Cell volume: 9919 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No