Information card for entry 7037635

Structure parameters

• Formula: C41 H63 Cl3 N10 Ni2 O12
• Calculated formula: C41 H63 Cl3 N10 Ni2 O12
• SMILES: [Ni]1234([O]=C(O[Ni]567[NH]8CC[N]96CC[NH]7Cc6cccc(c6)C[NH]3CC[N]1(CC[NH]2Cc1cc(ccc1)C8)CC[NH]4Cc1cc(ccc1)C[NH]5CC9)O)[OH2].Cl(=O)(=O)(=O)[O-].[Cl-].CC#N.N#CC.Cl(=O)(=O)(=O)[O-]
• 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: 17.1218 ± 0.0013 Å
• b: 15.9325 ± 0.0014 Å
• c: 19.4659 ± 0.0015 Å
• α: 90°
• β: 115.046 ± 0.008°
• γ: 90°
• Cell volume: 4810.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No