Information card for entry 7214346

Structure parameters

• Formula: C80 H88 Cl6 N8 Ni3 O16
• Calculated formula: C80 H88 Cl6 N8 Ni3 O16
• SMILES: C1C[N]2(CC[N]3([Ni]42([N]1(Cc1ccc(cc1)C(=O)O)CC[N]4(CC3)Cc1ccc(cc1)C(=O)O)Cl)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O.Cl[Ni](Cl)([Cl-])[Cl-].C1C[N]2(CC[N]3(CC[N]4(CC[N]1(Cc1ccc(cc1)C(=O)O)[Ni]234Cl)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O
• Title of publication: Self-assembly of discrete and polymeric metallosupramolecular architectures from cyclen-derived ligands
• Authors of publication: Hawes, Chris S.; Batten, Stuart R.; Turner, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3737
• a: 16.298 ± 0.002 Å
• b: 16.298 ± 0.002 Å
• c: 30.945 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8220 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No