Information card for entry 1518378

Structure parameters

• Formula: C15 H24 F6 Mn0.5 N4 O6 P
• Calculated formula: C15 H23.9 F6 Mn0.5 N4 O6 P
• 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: 7.272 ± 0.0005 Å
• b: 11.5596 ± 0.0007 Å
• c: 13.8989 ± 0.0009 Å
• α: 85.38 ± 0.002°
• β: 76.438 ± 0.002°
• γ: 74.896 ± 0.002°
• Cell volume: 1096.31 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No