A new non-centrosymmetric microporous fluorinated iron phosphate: Structural elucidation, spectroscopic study and Hirshfeld surface analysis

Abstract

The crystal structure of a new non-centrosymmetric microporous fluorinated iron phosphate, (H 3 O) 2 [Fe 4 (H 2 O) 2 F 4 (PO 4 ) 2 (HPO 4 ) 2 ](H 2 O), was determined by single crystal X-ray diffraction analysis and the result reveals that it belongs to the orthorhombic system with four molecules in the unit cell(space group P2 1 2 1 2 1 ). Thus, the complex was characterized by powder X-ray diffraction, spectroscopic techniques(Fourier transform infrared and Fourier transform Raman) and 19 F MAS NMR. The elemental analysis of the sample was also carried out. The chiral inorganic sheets, which stacked along [100] showed the presence of FeF 2 O 4 as well as FeF 2 O 3 H 2 O octahedra, PO 4 besides HPO 4 tetrahedra, hydronium ions(H 3 O + ) and isolated water molecules. Hirshfeld surface analysis, especially d nom surface and fingerprint plots, were used for decoding the intermolecular interactions in the crystal network and the contribution of component units for the construction of the 3D architecture. From the Hirshfeld surfaces and 2D fingerprint analysis, it was found that the subtle interactions, such as H···H associating the third intense interaction of all intercontacts, provide extra stabilization in addition to the presence of the strong hydrogen bonds mentioned above.

Black Phosphorus Quantum Dot Induced Oxidative Stress and Toxicity in Living Cells and Mice

“…For the feces (Figure S6b), only a small peak could be corresponding to the symmetric deformation of PO 4 units at 400 cm −1 . 68 Although the excretion from blank mice contains phosphate and phosphite, we surmise that the final format of BPQDs after its excretion is PO 4 3− species, in agreement with the oxidation of the BPQD solution in air. For biodistribution analysis, the concentrations of P in major organs of mice with BPQD injection were measured by ICP-MS after 1 and 30 days (Figure 6c).…”

“…However, no characteristic peaks of BPQDs were observed in the Raman spectra from urine and feces, indicating that the final format of BPQDs after its excretion may not be the original BPQDs or beyond the detection threshold. For the urine (Figure S6a), two prominent peaks can be observed at 548 and 1013 cm –1 , ascribed to the asymmetric deformation of PO 4 units and the υ 1 and υ 3 vibrations of PO 4 units, respectively. For the feces (Figure S6b), only a small peak could be corresponding to the symmetric deformation of PO 4 units at 400 cm –1 .…”

“…For the urine (Figure S6a), two prominent peaks can be observed at 548 and 1013 cm –1 , ascribed to the asymmetric deformation of PO 4 units and the υ 1 and υ 3 vibrations of PO 4 units, respectively. For the feces (Figure S6b), only a small peak could be corresponding to the symmetric deformation of PO 4 units at 400 cm –1 . Although the excretion from blank mice contains phosphate and phosphite, we surmise that the final format of BPQDs after its excretion is PO 4 3– species, in agreement with the oxidation of the BPQD solution in air.…”

Fluorido-bridged robust metal–organic frameworks for efficient C2H2/CO2 separation under moist conditions

“…S3†). 27,28 The relative areas of the Mössbauer doublets further reveal the existence of Fe II (33.31%) and Fe III (66.69%), consistent with the single crystal data.…”

Optical, thermal, and magnetic properties of a microporous fluorinated iron phosphate: (H3O)2[Fe4(H2O)2F4(PO4)2(HPO4)2](H2O)

“…The structural study of (H 3 O) 2 [Fe 4 (H 2 O) 2 F 4 (PO 4 ) 2 (HPO 4 ) 2 ](H 2 O) already published in 2016 [11] shows that this compound crystallized in the non-centrosymmetric orthorhombic system with P2 1 2 1 2 1 space group at room temperature with the parameters a = 10.025 (5) Å, b = 9.814 (5) Å, c = 19.418 (5) Å, and V = 1910.4 (14) Å 3 .…”