Information card for entry 7203731

Structure parameters

• Common name: [Ni(terpy)2](PF6)2.DMF
• Formula: C33 H29 F12 N7 Ni O P2
• Calculated formula: C33 H29 F12 N7 Ni O P2
• SMILES: c1cccc2c3cccc4c5cccc[n]5[Ni]56([n]12)([n]34)[n]1ccccc1c1cccc(c2cccc[n]62)[n]51.C(=O)N(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Engineering grids of metal complexes: development of the 2D M(terpy)2 embrace motif in crystals
• Authors of publication: McMurtrie, John; Dance, Ian
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 35
• Pages of publication: 216
• a: 8.868 ± 0.001 Å
• b: 9.123 ± 0.001 Å
• c: 45.055 ± 0.005 Å
• α: 90°
• β: 94.413 ± 0.001°
• γ: 90°
• Cell volume: 3634.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No