Mohammed S.M. Abdelbaky

Crystal structure of (E)-1-{[(3,5-di-methyl-phen-yl)imino]-meth-yl}naphthalen-2-ol.

The title compound, C19H17NO, has an E conformation about the N=C bond. The molecule is relatively planar, with the benzene ring and naphthalene ring plane being inclined to one another by 4.28 (10)°. There is an intramolecular O—H⋯N hydrogen bond generating an S(6) ring motif. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming chains propagating along [100]. Within the chains there are π–π interactions involving the benzene ring and the naphthalene ring system of an adjacent molecule [inter-centroid distance = 3.6405 (14) Å].

Crystal structure of 3-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-5-(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione.

In the crystal of the title compound, a novel biologically active agent based on 1,3,4-oxadiazole, molecules are linked by C—H⋯S hydrogen bonds and C—H⋯π interactions to form layers in the bc plane.

A coordination polymer of mercury(II) formed by triazole-based and chloride linkers

Abstract In this work, a coordination polymer formed from 4,5-diamino-3-methyl-4H-1,2,4-triazol-1-ium chloride (DAMT·HCl) and HgCl2 formulated as [Hg5(μ-DAMT)2(μ-Cl)6(μ3-Cl)2Cl2]n has been prepared and characterized by elemental analysis, FT-IR, 1H NMR spectroscopy, and single-crystal X-ray diffraction. X-ray analysis of the complex revealed an organic-inorganic hybrid coordination polymer containing three different mercury atoms with coordination numbers of 4 (HgN(μ-Cl)2(μ3-Cl)), 5 (Hg(μ-Cl)3(μ3-Cl)Cl), and 6 (HgN2(μ-Cl)2(μ3-Cl)2) and seesaw, octahedral, and square pyramidal geometries, respectively. The polymeric chains are extended to a three-dimensional (3D) array by C–H···Cl and N–H···Cl interactions. In addition to these hydrogen bonds, there are Hg···Cl interactions with the mercury atoms with coordination numbers 4 and 5 to complete their pseudo-square planar and -octahedral geometries, respectively.

Syntheses and crystal structures of two adamantyl-substituted 1,2,4-triazole-5-thione N-Mannich bases

The syntheses and crystal structures of two novel adamantane-substituted N-Mannich bases are reported herein. In the crystals of both compounds, there are C—H⋯F hydrogen bonds present, forming inversion dimers in one and chains in the other.

Novel LnMOFs based on tricarboxylate ligand: structures and topological representations

Mohammed S. M. Abdelbaky1, Zakariae Amghouz2, Santiago García Granda1, José R. García3, Richard F. D’Vries4 1Department Of Physical And Analytical Chemistry, University Of Oviedo-CINN, Oviedo, Spain, 2Department of Materials Science and Metallurgical Engineering, University of Oviedo, Campus Universitario, Gijón, Spain, 3Department Of Organic and Inorganic Chemistry, University of Oviedo-CINN, Oviedo, Spain, 4Instituto de Física de São Carlos, Universidade de São Paulo, São Paulo, Brazil E-mail: msm@uniovi.es

Crystal structure of N′-[(1E)-(2,6-dichlorophenyl)-methylidene]adamantane-1-carbohydrazide, C18H20Cl2N2O

Abstract C18H20Cl2N2O, orthorhombic, Pbca (No. 61), a = 8.1023(2) Å, b = 18.7063(4) Å, c = 22.5509(6) Å, V = 3417.91(14) Å3, Z = 8, Rgt(F) = 0.0496, wRref(F2) = 0.1535, T = 293(2).

Crystal structure of 2-[(4-fluorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, C16H16FN3OS

Abstract C16H16FN3OS, triclinic, P1̅ (no. 2), a = 5.6885(3) Å, b = 9.4378(4) Å, c = 15.0736(7) Å, α = 84.037(4)°, β = 81.442(4)°, γ = 74.271(4)°, V = 768.56(7) Å3, Z = 2, Rgt(F) = 0.0518, wRref(F2) = 0.1430, T = 100 K.

Synthesis, Structures and Luminescence Properties of Metal-Organic Frameworks Based on Lithium- Lanthanide and Terephthalate

Metal-organic frameworks assembled from Ln(III), Li(I) and rigid dicarboxylate ligand, formulated as [LiLn(BDC)2(H2O) ̈ 2(H2O)] (MS1-6,7a) and [LiTb(BDC)2] (MS7b) (Ln = Tb, Dy, Ho, Er, Yb, Y0.96Eu0.04, Y0.93Tb0.07, and H2BDC = terephthalic acid), were obtained under hydrothermal conditions. The isostructural MS1-6 crystallize in monoclinic P21/c space group. While, in the case of Tb3+ a mixture of at least two phases was obtained, the former one (MS7a) and a new monoclinic C2/c phase (MS7b). All compounds have been studied by single-crystal and powder X-ray diffraction, thermal analyses (TGA), vibrational spectroscopy (FTIR), and scanning electron microscopy (SEM-EDX). The structures of MS1-6 and MS7a are built up of inorganic-organic hybrid chains. These chains constructed from unusual four-membered rings, are formed by edgeand vertex-shared {LnO8} and {LiO4} polyhedra through oxygen atoms O3 (vertex) and O6-O7 (edge). Each chain is cross-linked to six neighboring chains through six terephthalate bridges. While, the structure of MS7b is constructed from double inorganic chains, and each chain is, in turn, related symmetrically to the adjacent one through the c glide plane. These chains are formed by infinitely alternating {LiO4} and {TbO8} polyhedra through (O2-O3) edges to create Tb–O–Li connectivity along the c-axis. Both MS1-6,7a and MS7b structures possess a 3D framework with 1D trigonal channels running along the a and c axes, containing water molecules and anhydrous, respectively. Topological studies revealed that MS1-6 and MS7a have a new 2-nodal 3,10-c net, while MS7b generates a 3D net with unusual β-Sn topology. The photoluminescence properties Euand Tb-doped compounds (MS5-6) are also investigated, exhibiting strong red and green light emissions, respectively, which are attributed to the efficient energy transfer process from the BDC ligand to Eu3+ and Tb3+.

Crystal structures of 4-phenyl­piperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide and 4-phenyl­piperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide

In the crystals of the two novel piperazinium salts with a 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide anion in (I) and a 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide anion in (II), the anions and cations are linked via N—H⋯O and N—H⋯N hydrogen bonds, forming sheets which are parallel to (100) in (I) and to (001) in (II). Salt (I) crystallizes with two independent 6-chloro-5-ethyluracil anions and two 1-phenylpiperazine cations in the asymmetric unit.

Synthesis and Structure of novel Luminescent lanthanide organic frameworks.

Lanthanide-Organic frameworks (LnOFs) are currently attracting increasing attention due to their excellent luminescence properties, in which both Ln3+ and organic linkers can be used to give rise to luminescence materials with increased brightness and emission quantum yield [1,2]. Lithium doped MOFs are of particular interest due to the recent studies showing enhanced H2 uptake, as well as promising candidates for replacing the conventional electrode in Li-ion batteries [3,4]. Herein, novel Lithium-lanthanide frameworks based on a rigid dicarboxylic acid, formulated as [LiLn(BDC)2(H2O)•2(H2O)] (Ln = Y, Dy, Ho, Er, Yb, Y1-xEux, Y1-xTbx and H2BDC = Terephthalic acid), have been obtained as single phases under hydrothermal conditions. The crystal structures were solved by singlecrystal X-ray diffraction and the bulk characterized by powder X-ray diffraction (PXRD), thermal analyses (TG-MS and DSC), vibrational spectroscopy (FTIR), scanning/transmission electron microscopy (SEM-EDX, TEM, SAED, STEM-EDX), and powder X-ray thermodiffractometry (HT-XRD). All compounds are isostructural (monoclinic P21/c, a = 11.6365(7) Å, b =16.0920(2) Å, c = 13.2243(8) Å and β = 132.23(1)o for Ln = Y [5]) and possess a 3D framework with 1D trigonal channels running along the [101] direction contain water molecules. The structure is built up of unusual four-membered rings formed by edgeand vertex-shared {LnO8} and {LiO4} polyhedra. The four-membered rings are isolated and connected to each other via carboxylate groups. Topologically, the 3D frameworks belongs to a new 2-nodal 3,10-c net with point symbol of {4.5^2}2{4^14.5^10.6^18.7.8^2}. HT-XRD reveals that the compounds undergo phase transformation upon dehydration process which is a reversible process involving a spontaneous rehydration characterized by fast kinetic. The luminescence properties of selected compounds are also studied.