Information card for entry 7037638

Structure parameters

• Formula: C54 H87 Cl3 N14 Ni2 O12
• Calculated formula: C54 H87 Cl3 N14 Ni2 O12
• SMILES: [Ni]1234(N=N#[N][Ni]567[NH]8CC[N]96CC[NH]7Cc6cc(cc(C[NH]2CC[N]1(CC[NH]3Cc1cc(cc(c1)C(C)(C)C)C[NH]5CC9)CC[NH]4Cc1cc(C8)cc(c1)C(C)(C)C)c6)C(C)(C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.C(#N)C
• Title of publication: Bimetallic nickel complexes for selective CO2 carbon capture and sequestration.
• Authors of publication: Möller, F; Merz, K.; Herrmann, C.; Apfel, U.-P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 904 - 907
• a: 12.7102 ± 0.0006 Å
• b: 12.89 ± 0.0005 Å
• c: 19.9985 ± 0.0009 Å
• α: 90°
• β: 102.464 ± 0.004°
• γ: 90°
• Cell volume: 3199.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No