Information card for entry 4342505

Structure parameters

• Formula: C124 H138 F12 Fe3 N14 O25 S4
• Calculated formula: C123.98 H137.96 F12 Fe3 N13.99 O25 S4
• Title of publication: A family of tri- and dimetallic pyridine dicarboxamide cryptates: unusual o,n,o-coordination and facile access to secondary coordination sphere hydrogen bonding interactions.
• Authors of publication: Guillet, Gary L.; Gordon, Jesse B.; Di Francesco, Gianna N.; Calkins, Matthew W.; Čižmár, Erik; Abboud, Khalil A.; Meisel, Mark W.; García-Serres, Ricardo; Murray, Leslie J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2691 - 2704
• a: 14.0106 ± 0.0008 Å
• b: 14.0106 ± 0.0008 Å
• c: 40.347 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6858.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No