Information card for entry 4512038

Structure parameters

• Formula: C63 H39 B F4 N12 Ni2 O6
• Calculated formula: C63 H39 B0.99 F3.96 N12 Ni2 O6
• Title of publication: Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers of Ni(II), Co(II), and Mn(II)
• Authors of publication: Agarwal, Rashmi A.; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 6115
• a: 16.774 ± 0.005 Å
• b: 16.774 ± 0.005 Å
• c: 13.913 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3390.2 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.2991
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No