Two new hybrid organic–inorganic compounds, which incorporate 3,3′-diammoniumdiphenylsulfone or 4,4′-diammoniumdiphenylsulfone cations and sulfate anions, were synthesized and analyzed in detail.

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A quantitative experimental charge density study was undertaken for the double antiperovskite mineral -sulphohalite [Na6(SO4)2FCl]. High-resolution X-ray diffraction data was collected employing AgKα radiation (λ = 0.56087 Å) to a resolution of 0.3941 Å at 100K. Electron density (ED) distribution -ρ(r) was modelled, in compliance with the Hansen-Coppens formalism [1], by consecutive least-square multipolar refinements. Based on such experimental distribution of charge, QTAIM topological analysis [2] was undertaken. Full-volume property integration over delineated atomic basins (AB's) yielded their appertaining charges [QAB-Cl = -0.836e -; QAB-S = 03.168e -; QAB-Na = 0.910e -; QAB-F = -1.334e -; and QAB-O = -1.227e -] and volumes [VAB-Cl = 38.920Å 3 ; VAB-S = 5.656Å 3 ; VAB-Na = 7.931Å 3 ; VAB-F = 14.178 Å 3 and VAB-O = 17.416 Å 3 ]. The percentage of unaccounted electrons and volume per unit cell was respectively 0.010% and 0.406%. Within the uncertainty range of performed numerical integration, such percentages can be unheeded. A total of 6and ∇ 2 ρ(rIII,IV,V) = 0.201e -•Å -5 ] and 4•CCP's [∇ 2 ρ(rI,II) = 0.514e -•Å -5 and ∇ 2 ρ(rIII,IV) = 0.401e -•Å -5 ] were identified (Figure 1). Hence, Morse's 'characteristic set' condition was met [3]. The study of primary bundles (PB's), as proposed by Pendás[4], revealed the interconnection between AB's and CP's onto basins of attraction or basins of repulsion. The nature of interatomic interactions was assessed through the dichotomous classification [3]. The S-O contact was acknowledged as a covalent with a shared-shell. The remaining contacts were characterized as non-covalent closed-shell (Cl•••Na, Na•••O and Na•••F) or weak van der Waals closed-shell (Cl•••S and F•••O).Figure 1. Gradient vector field of ED, drawn for two planes in the crystal of sulphohalite. Bond CP's -(3, -1), Ring CP's -(3, +1) and Cage CP's -(3, -3) are respectively denoted by blue, green, and magenta circles.Interatomic bonding is presented by black lines, whereas bonding paths are depicted by black dashed lines.

A quantitative experimental charge density study was undertaken for the double antiperovskite mineral -sulphohalite [Na 6 (SO 4 ) 2 FCl]. High-resolution X-ray diffraction data was collected employing AgKα radiation (λ = 0.56087 Å) to a resolution of 0.3941 Å at 100K. Electron density (ED) distribution -ρ(r) was modelled, in compliance with the Hansen-Coppens formalism [1], by consecutive least-square multipolar refinements. Based on such experimental distribution of charge, QTAIM topological analysis [2] was undertaken. Full-volume property integration over delineated atomic basins (AB's) yielded their appertaining charges [Q AB-Cl = -0.836e -; Q AB-S = 03.168e -; Q AB-Na = 0.910e -; Q AB-F = -1.334e -; and Q AB-O = -1.227e -] and volumes [V AB-Cl = 38.920Å 3 ; V AB-S = 5.656Å 3 ; V AB-Na = 7.931Å 3 ; V AB-F = 14.178 Å 3 and V AB-O = 17.416 Å 3 ]. The percentage of unaccounted electrons and volume per unit cell was respectively 0.010% and 0.406%. Within the uncertainty range of performed numerical integration, such percentages can be unheeded. A total of 6and ∇ 2 ρ(r III,IV,V ) = 0.201e -•Å -5 ] and 4•CCP's [∇ 2 ρ(r I,II ) = 0.514e -•Å -5 and ∇ 2 ρ(r III,IV ) = 0.401e -•Å -5 ] were identified (Figure 1). Hence, Morse's 'characteristic set' condition was met [3]. The study of primary bundles (PB's), as proposed by Pendás[4], revealed the interconnection between AB's and CP's onto basins of attraction or basins of repulsion. The nature of interatomic interactions was assessed through the dichotomous classification [3]. The S-O contact was acknowledged as a covalent with a shared-shell. The remaining contacts were characterized as non-covalent closed-shell (Cl•••Na, Na•••O and Na•••F) or weak van der Waals closed-shell (Cl•••S and F•••O).Figure 1. Gradient vector field of ED, drawn for two planes in the crystal of sulphohalite. Bond CP's -(3, -1), Ring CP's -(3, +1) and Cage CP's -(3, -3) are respectively denoted by blue, green, and magenta circles.Interatomic bonding is presented by black lines; whereas bonding paths are depicted by black dashed lines.

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