Information card for entry 2019580

Structure parameters

• Chemical name: (Acetato-κ^2^<i>O</i>,<i>O</i>')(1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)nickel(II) hexafluoridophosphate
• Formula: C14 H31 F6 N4 Ni O2 P
• Calculated formula: C14 H31 F6 N4 Ni O2 P
• SMILES: [Ni]1234([O]=C(O1)C)[N]1(CC[N]2(CC[N]3(CC[N]4(CC1)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Acetate and acetamide complexes of [Ni(Me~4~[12]aneN~4~)]PF~6~: a tale of two ligands
• Authors of publication: Wallick, Jessica L.; Riordan, Charles G.; Yap, Glenn P. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 640 - 643
• a: 10.5588 ± 0.001 Å
• b: 11.7643 ± 0.0011 Å
• c: 17.2263 ± 0.0016 Å
• α: 90°
• β: 99.929 ± 0.002°
• γ: 90°
• Cell volume: 2107.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes