Information card for entry 1518382

Structure parameters

• Formula: C15 H20 Cu0.5 F6 N4 O4 P
• Calculated formula: C15 H20 Cu0.5 F6 N4 O4 P
• SMILES: [Cu]12(OC(=O)CC(=O)O2)OC(=O)CC(=O)O1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[nH+]1c(N)c(C)ccc1.[nH+]1c(N)c(ccc1)C.[nH+]1c(N)c(ccc1)C.[nH+]1c(N)c(ccc1)C
• Title of publication: 3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.
• Authors of publication: Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 50
• Pages of publication: 14713 - 14726
• a: 12.33 ± 0.002 Å
• b: 18.095 ± 0.003 Å
• c: 8.7426 ± 0.0017 Å
• α: 90°
• β: 96.627 ± 0.007°
• γ: 90°
• Cell volume: 1937.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No