Information card for entry 7212357

Structure parameters

• Formula: C42 H54 N6 Ni O8 S
• Calculated formula: C42 H54 N6 Ni O8 S
• SMILES: c1cccc2c3cccc4[n]3[Ni]35([n]12)([n]1ccccc41)[n]1ccccc1c1cccc(c2cccc[n]32)[n]51.C(O)CC.O=S(=O)([O-])[O-].C(O)CC.C(O)CC.C(O)CC
• Title of publication: Alternative metal grid structures formed by [M(terpy)2]2+ and [M(terpyOH)2]2+ complexes with small and large tetrahedral dianions, and by [Ru(terpy)2]0
• Authors of publication: McMurtrie, John; Dance, Ian
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2700
• a: 9.0281 ± 0.0004 Å
• b: 9.0281 ± 0.0004 Å
• c: 24.638 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.16 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No