Information card for entry 4507515

Structure parameters

• Formula: C63 H39 Cl N12 Ni2 O6
• Calculated formula: C63 H39 Cl N12 Ni2 O6
• Title of publication: Gas Adsorption and Magnetic Properties in Isostructural Ni(II), Mn(II), and Co(II) Coordination Polymers
• Authors of publication: Agarwal, Rashmi A.; Aijaz, Arshad; Sañudo, Carolina; Xu, Qiang; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1238
• a: 16.954 ± 0.005 Å
• b: 16.954 ± 0.005 Å
• c: 13.846 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3446.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No