Information card for entry 7251092

Structure parameters

• Formula: C54 H28 Ca2 N8 O10
• Calculated formula: C54 H28 Ca2 N8 O10
• Title of publication: Metal ion influence on paddlewheel SBUs formed from a mixed donor multidentate ligand and the consequences for MOF structures
• Authors of publication: Nicholson, Elliot J.; Hanton, Lyall R.; Macreadie, Lauren K.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 44
• Pages of publication: 7135 - 7145
• a: 18.9715 ± 0.0003 Å
• b: 18.9715 ± 0.0003 Å
• c: 24.607 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7670 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No