Search

The M2Al16Pt9 series with M = Ca, La–Nd and Sm–Gd was synthesized from the elements in analogy to the literature known compounds Ce2Al16Pt9 and Sr2Al16Pt9. All compounds crystallize in the orthorhombic crystal system with space group Immm and have been characterized by powder X-ray diffraction. For La2Al16Pt9 and Eu2Al16Pt9 also single-crystal investigations have been conducted. In all cases, Al3Pt2 as well as the members of the REAl5Pt3 series (YNi5Si3 type, space group Pnma) have been observed as side phases. Annealing led in all cases to an increase of the side phases, suggesting that the title compounds decompose peritectically. In the crystal structures, polyanionic [Al16Pt9]δ– networks can be found with large fourfold capped hexagonal prismatic cavities (M@Al6Pt6Al4), which host the respective M atoms. As seen from the unit cell volumes, the La–Nd, Sm and Gd compounds exhibit a formally trivalent oxidation state while the Ca and Eu atoms in Ca2Al16Pt9 and Eu2Al16Pt9 are divalent. [ABSTRACT FROM AUTHOR]

A new coordination polymer, namely, {[Zn(DTPP)(H2O)2]·H2O}n (H2DTPP = 3-(3,5-di(2H-tetrazol-5-yl)phenoxy)pyridine, compound 1), was successfully assembled by using a new semirigid tripodal nitrogen-containing heterotopic ligand and characterized by single-crystal X-ray diffraction, elemental analysis, infrared spectroscopy, TG, and luminescence. X-ray single-crystal diffraction analysis revealed that compound 1 crystallizes in an orthorhombic crystal system with space groups of Ibca. It is a 2D coordination network with (4·82) topology, and the 2D networks are further connected by hydrogen bonds between coordinated water molecules and tetrazole N atoms to form a 3D supramolecular framework. Moreover, compound 1 exhibits intense blue emission centered at 345 nm upon excitation at 276 nm and has the ability to sense Fe3+ via photoluminescence quenching. A new coordination polymer synthesized from a new semirigid tripodal nitrogen-containing heterotopic ligand, {[Zn(DTPP)(H2O)2]·H2O}n, was characterized. [ABSTRACT FROM AUTHOR]

The Ca-based fluorinated MOF, named UoC-9 (UoC = University of Cologne), was previously published, crystallising in an orthorhombic crystal system with a 2nd order phase transition (Ima2 to Pna21) between room temperature and 100 K. Herein, this MOF was used as a crystalline sponge to embed a selection of six different small guest molecules inside its pores by liquid exchange. After confirming that the guest molecules were successfully loaded into the pores of UoC-9, the resulting host–guest systems were extensively analysed via single crystal X-ray diffraction. The different crystal structures allowed us to investigate the structural behaviour of UoC-9 in response to the embedded guest molecules. The lattice parameters as well as the phase transition are influenced differently by the various guests, which is described in detail by supplementary Hirshfeld surface analyses enabling us to examine the underlying host–guest interactions. The NMP@UoC-9 (NMP = N-methyl-2-pyrrolidone) system exhibits superstructure reflections with a tripled b-axis, which was also elucidated within this work. [ABSTRACT FROM AUTHOR]

In this work, Ge0.9Er0.1S was synthesised by partially replacing Ge atoms with Er atoms. The crystal structure of the resulting compound was studied by X-ray diffraction. The research found that Er atoms can completely replace Ge atoms in the crystal structure. Therefore, the compound can crystallize into one phase. It was established that the structure of this compound corresponds to orthorhombic symmetry and space group Pnma. The crystallographic parameters of the Ge0.9Er0.1S compound were determined by analyzing the X-ray diffraction spectrum using the Rietveld method. Based on the obtained structure on different atomic planes, an explanation of the crystal structure of the Ge0.9Er0.1S semiconductor is given. It is established that one of the main elements in the formation of the crystal structure are the ionic radii of the elements Ge, Er and S. [ABSTRACT FROM AUTHOR]

A new energetic metal-organic framework, [Ag2 (HOBTT)]n, was prepared by solvothermal method using 4, 5-bis (1-hydroxy-tetrazol)-1,2,3-triazole (H3OBTT) as ligand and Ag( I ) as metal center. The structure was characterized by single crystal X-ray diffraction (SXRD), powder X-ray diffraction (PXRD), infrared spectroscopy (IR) and elemental analysis (EA) . The thermal stability was studied by differential scanning calorimeter (DSC) and thermogravimetric (TG) analyzer. The non-isothermal kinetic parameters of thermal decomposition were calculated by Kissinger's method. The mechanical sensitivities of [Ag2 (HOBTT)]n were investigated by impact sensitivity meter and friction sensitivity meter. The GGA-PBE functional was used to calculate the detonation heat, and the detonation velocity and detonation pressure were obtained by Kamlet-Jacobs equation. The results show that [Ag2 (HOBTT)]n is a three-dimensional solvent-free framework, belonging to the orthorhombic crystal system and Fddd space group with crystal density of 3. 309 g/cm3 . The initial thermal decomposition temperature of [Ag2 (HOBTT)]n is 586. 6K, corresponding thermal decomposition kinetic parameters Ea = 255. 18kJ/mol and ln(/\/s-1 ) = 43. 30. Its impact sensitivity is greater than 40J, friction sensitivity is 108N, detonation velocity and detonation pressure are 9.73km/s and 56.38GPa, respectively, showing that [Ag2 (HOBTT)]n is a kind of promising energetic material with good thermal stability,moderate mechanical sensitivity,and excellent detonation performance. [ABSTRACT FROM AUTHOR]

Three novel binary barium arsenides, Ba3As4, Ba5As4, and Ba16As11, were synthesized and their crystal and electronic structures were investigated. Structural data collected via the single-crystal X-ray diffraction method indicate that the anionic substructures of all three novel compounds are composed of structural motifs based on the homoatomic As–As contacts, with [As2]4− dimers found in Ba5As4 and Ba16As11, and an [As4]6− tetramer found in Ba3As4. Ba3As4 and Ba5As4 crystallize in the orthorhombic crystal system—with the non-centrosymmetric space group Fdd2 (a = 15.3680(20) Å, b = 18.7550(30) Å, c = 6.2816(10) Å) for the former, and the centrosymmetric space group Cmce (a = 16.8820(30) Å, b = 8.5391(16) Å, and c = 8.6127(16) Å) for the latter—adopting Eu3As4 and Eu5As4 structure types, respectively. The heavily disordered Ba16As11 structure was solved in the tetragonal crystal system with the space group P 4 ¯ 2 1 m (a = 12.8944(12) Å and c = 11.8141(17) Å). The Zintl concept can be applied to each of these materials as follows: Ba3As4 = (Ba2+)3[As4]6−, Ba5As4 = (Ba2+)5(As3−)2[As2]4−, and 2 × Ba16As11 = (Ba2+)32(As3−) ≈ 20[As2]4− ≈ 1, pointing to the charge-balanced nature of these compounds. Electronic structure calculations indicate narrow bandgap semiconducting behavior, with calculated bandgaps of 0.47 eV for Ba3As4, 0.34 eV for Ba5As4, and 0.33 eV for Ba16As11. [ABSTRACT FROM AUTHOR]

The title hydrazone compound containing a bicyclic heterocyclic ring is synthesized by simple stepwise condensation of 2-hydroxyacetophenone with 2-aminobenzoylhydrazide, followed by the addition of salicylaldehyde in alcohol under refluxing conditions. The compound is characterized by spectroscopic techniques, namely, FTIR, 1H NMR, mass and UV-Vis spectroscopy. The structure of this compound is determined by X-ray crystallography. The compound crystallizes in the orthorhombic crystal system with space group Pbca and a = 15.3289(9) Å, b = 14.6287(8) Å, c = 16.5451(10) Å. In the crystal structure of the compound both intra- and intermolecular hydrogen bonds are shown to exist. [ABSTRACT FROM AUTHOR]

The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P212121. The structure exhibits C–H⋯N intermolecular interaction and π⋯π interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms. The article presents the characterization of synthesized compound by single crystal X-ray diffraction method. Atom-in-molecules analysis and noncovalent interactions Intramolecular interactions involved in the crystal structure were analyzed by DFT method. [ABSTRACT FROM AUTHOR]

1,3,5-Triazine derivatives have a wide range of biological and pharmaceutical activities. According to the extensive application of this compounds, 3-(4-chloro-6-(4-morpholinophenyl)amino)-1,3,5-triazin-2-yl)amino)-N-methylthiophene-2-formamide was synthesized and characterized by 1H-NMR, 13C-NMR, HRMS, FT-IR, and single crystal X-ray diffraction. Moreover, density functional theory (DFT) calculations of this compound were carried out at B3LYP/6-311 level. The result indicated that the crystal structure was orthorhombic crystal system. Moreover, the biological activity of this compound was evaluated as novel FAK inhibitor. [ABSTRACT FROM AUTHOR]

We report the synthesis of single crystals of the quaternary sulfide, BaCeCuS3, for the first time by heating a polycrystalline sample of BaCeCuS3 with an excess of KCl flux inside a vacuum-sealed fused silica tube. The crystal structure of the compound is determined by a single-crystal X-ray diffraction study which shows that it crystallizes in the primitive orthorhombic crystal system (space group: Pnma) with cell constants of a = 10.6740(13) Å, b = 4.1200(6) Å, and c = 13.409(2) Å. The structure is best described as a pseudo-two-dimensional structure where tetrahedral CuS4 and octahedral CeS6 units serve as the main building blocks. The polyanionic layers in the structure are separated by the presence of electropositive Ba2+ cations. The optical absorption study on the polycrystalline sample of BaCeCuS3 shows a semiconducting nature with a direct bandgap of 1.8(2) eV consistent with the green color of the sample. The temperature-dependent thermal conductivity (ktot) measurements on the polycrystalline BaCeCuS3 sample reveal an extremely low value of ktot (0.32 W m−1 K−1) at 773 K. DFT calculations were carried out to obtain the electronic structure of the title compound. Our theoretical studies predict a high value of the thermoelectric figure of merit (>1) for BaCeCuS3 by optimization of the charge carriers. To also explore a practical application of BaCeCuS3, a liquid junction solar cell was fabricated: TiO2/CdS/BaCeCuS3/Sn2−/S2−/MWCNTs@Ni, and the cell delivered an efficiency enhanced by ∼45% compared to the one without the sulfide. The performance improvement is affected by the hole conducting properties of BaCeCuS3, which allows facile hole transfer from CdS to the polysulfide, increases the charge separation, and hence increases the efficiency. [ABSTRACT FROM AUTHOR]

We report the synthesis of single crystals of the quaternary sulfide, BaCeCuS3, for the first time by heating a polycrystalline sample of BaCeCuS3 with an excess of KCl flux inside a vacuum-sealed fused silica tube. The crystal structure of the compound is determined by a single-crystal X-ray diffraction study which shows that it crystallizes in the primitive orthorhombic crystal system (space group: Pnma) with cell constants of a = 10.6740(13) Å, b = 4.1200(6) Å, and c = 13.409(2) Å. The structure is best described as a pseudo-two-dimensional structure where tetrahedral CuS4 and octahedral CeS6 units serve as the main building blocks. The polyanionic layers in the structure are separated by the presence of electropositive Ba2+ cations. The optical absorption study on the polycrystalline sample of BaCeCuS3 shows a semiconducting nature with a direct bandgap of 1.8(2) eV consistent with the green color of the sample. The temperature-dependent thermal conductivity (ktot) measurements on the polycrystalline BaCeCuS3 sample reveal an extremely low value of ktot (0.32 W m−1 K−1) at 773 K. DFT calculations were carried out to obtain the electronic structure of the title compound. Our theoretical studies predict a high value of the thermoelectric figure of merit (>1) for BaCeCuS3 by optimization of the charge carriers. To also explore a practical application of BaCeCuS3, a liquid junction solar cell was fabricated: TiO2/CdS/BaCeCuS3/Sn2−/S2−/MWCNTs@Ni, and the cell delivered an efficiency enhanced by ∼45% compared to the one without the sulfide. The performance improvement is affected by the hole conducting properties of BaCeCuS3, which allows facile hole transfer from CdS to the polysulfide, increases the charge separation, and hence increases the efficiency. [ABSTRACT FROM AUTHOR]

Photodynamic antimicrobial therapy (PDAT) is a new method for the treatment of microbial infections. However, there have been few reports on the photodynamic antimicrobial activity of corrole, which has a significant advantage in the treatment of photodynamic antitumor activity. In this study, mono-hydroxyl corrole named 10-(4-hydroxyphenyl)-5,15-bis (pentafluorophenyl) corrole (P-OH) was synthesized. What' s more, its crystal structure and photodynamic antibacterial activity were also explored. The results indicate that mono-hydroxyl corrole belongs to orthorhombic crystal system and shows good photodynamic antibacterial activity. When the concentration of the drug is more than 2MIC, the bacteriostatic effect is showed. Whereas, the concentration of drug less than 2MIC shows antibacterial effect. The minimum bactericidal concentration and minimum inhibitory concentration of the drug are lower than porphyrin, it is a good photodynamic antibacterial photosensitizer. [ABSTRACT FROM AUTHOR]

EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K. [ABSTRACT FROM AUTHOR]

The Ba 3 Y 2– x Er x (BO 3) 4 (х = 0.01, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) phosphors were obtained by crystallization from a melt. The Ba 3 Y 2 (BO 3) 4 crystal structure was refined from single crystal X-ray diffraction data to R = 0.037. Its anisotropic atomic displacement parameters for all atoms were refined for the first time. The borate crystallizes in the orthorhombic crystal system, space group Pnma with unit cell parameters a = 7.673(1), b = 16.44(1), c = 8.977(2) Å, V = 1132.3(3) Å3, Z = 4. These phosphors are isotypical to those of the A 3 M 2 (BO 3) 4 (A = Ca, Sr, Ba, M = Ln , Y, Bi) family. The crystal structure contains the isolated BO 3 triangles, two general and a special one independent crystallographic sites for large cations, which are disordered over sites. Thermal behavior of Ba 3 Y 2 (BO 3) 4 was investigated by high-temperature X-ray powder diffraction and thermal expansion coefficients are calculated in a wide temperature range. An inflections of temperature dependencies of the unit cell parameters is observed in a range 600–740 °C. Luminescence spectra, excitation and kinetic curves of the Ba 3 Y 2 (BO 3) 4 :Er3+ series are reported. A maximum luminescence intensity is observed for the x = 0.1 sample. According to vibrational spectroscopy data no structural changes upon activation of the Ba 3 Y 2 (BO 3) 4 matrix with the Er ions are observed. • Novel Ba 3 Y 2 (BO 3) 4 :Er3+ phosphors are prepared and characterized. • Thermal behavior of Ba 3 Y 2 (BO 3) 4 is investigated over wide range of temperatures. • The optimum doping concentration of Ba 3 Y 2 (BO 3) 4 :Er3+ was determined to be 5 at.%. • Discussion on expansion of A 3 M 2 (BO 3) 4 (A = Ca, Sr, Ba, M = Ln , Y, Bi) borates is given. [ABSTRACT FROM AUTHOR]

Crystals of two new tetrafluoroborate crystallohydrates M(BF4)2·3H2O (M = Sr, Ba) are prepared by the evaporation of aqueous solutions. The compounds are studied by single crystal XRD and IR spectroscopy. Sr(BF4)2·3H2O crystallizes in the tetragonal crystal system (a = 6.9638(4) Å, c = 18.1671(12) Å, space group P42/mnm); Ba(BF4)2·3H2O crystallizes in the orthorhombic crystal system (a = 7.1996(2) Å, b = 18.0823(5) Å, c = 7.1860(2) Å, space group C2221). Their crystal structure is formed by isolated BF4 tetrahedra and water molecules with alkaline earth metal atoms in between. When cooled to 100 K, Ba(BF4)2·3H2O undergoes a polymorphic transition to the monoclinic modification accompanied by pseudo-merohedral twinning of crystals. [ABSTRACT FROM AUTHOR]

[Display omitted] • Solution growth approach was used to grow a DLFTH single crystal. • DLFTH crystals shows orthorhombic crystal system with centrosymmetric space group of Pbcn. • The crystal possesses suitable mechanical strength for device fabrication. • Physicochemical properties of DLFTH suggest its suitability for the NLO applications. In this work reports on the growth and characterization of semiorganic NLO single crystal of DiLithium Fumarate TetraHydrate (DLFTH) using a slow evaporation technique. The crystal structure was an orthorhombic crystal system with the centrosymmetric space group Pbcn, as demonstrated by single crystal X-ray diffraction (SCXRD) investigations. The UV–Vis-NIR spectrum is used to derive optical parameters, such as the lower cut off wavelength (277 nm) and optical energy band gap Eg = 4.98 eV. DLFTH crystals belongs to hard material category using Vickers microhardness test. From NLO studies, the nonlinear optical parameters were studied, such as the nonlinear refractive index (n 2), absorption coefficient (β) and third order NLO susceptibility (χ3). The crystal has the properties of saturable absorption and self-defocusing nature. Third order NLO susceptibility (χ3) were found to be 4.14384 × 10-10 esu. The higher χ3 number is due to the presence of hydrogen bonds between C-H-O and O-H-O atoms. Therefore, we confirm that it's applicability for optical device applications. [ABSTRACT FROM AUTHOR]

A new luminescent lanthanide coordination polymer composed of europium(III), oxalate and carbonate was prepared. A hydrothermal synthesis technique was applied to an aqueous solution of europium(III) nitrate and oxalic acid (H2ox), resulting in a carbonate-fixed compound, [Eu2(ox)(CO3)2(H2O)2]n, which was characterized using elemental, spectroscopic, thermal and crystallographic analyses. The number of aqua ligands could be reduced in comparison with the known europium(III) oxalate pentahydrate. The present reaction can be regarded as a rare example, where CO2 was incorporated into a compound under acidic reaction conditions. An infinite layer comprises Eu3+ and carbonate ions parallel to the crystallographic ac plane, and ox anions bridge the layers as a pillar in the b direction, thus affording a three-dimensional polymer in an orthorhombic crystal system. The photophysical properties were studied based on the emission spectra. The emission quantum yield was found to be 10.6% (excited at 400 nm), despite the presence of water as a ligand. Antenna effects do not work in the present compound. The lifetimes were 0.40, 0.41, and 0.37 ms for the emissions at 590, 615, and 690 nm, respectively, which are longer than that of the known europium(III) oxalate pentahydrate. [ABSTRACT FROM AUTHOR]

Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine, C17H17N3O3, (I) and 1-(4-bromobenzoyl)-4-phenylpiperazine, C17H17BrN2O, (II) are described. Compounds I and II crystallize in the orthorhombic and monoclinic crystal systems with space groups Pna21 (Z = 2, I) and P21 (Z = 1, II), respectively. The crystal of II was a two-component aggregate, treated as a 'twin' for data-acquisition purposes. There are no conventional hydrogen bonds in either I or II, but there are weaker C--H--O contacts. Each molecule consists of a central piperazine ring in a chair conformation, with either benzoyl and nitrophenyl (I) or 4-bromobenzoyl and phenyl (II) groups attached to different nitrogen atoms of the piperazine. The various atom-atom contact coverages as quantified by Hirshfeld surface analysis fingerprint plots are given. [ABSTRACT FROM AUTHOR]

Mononuclear iridium(III) complexes, NBu4[IrBr4(bpym)] (1) and [IrBr3(bpym)(MeCN)] (2a and 2b) [NBu4+ = tetra(n-butyl)ammonium cation; bpym = 2,2'-bipyrimidine], have been prepared and characterized. Their crystal structures were determined by single-crystal X-ray diffraction. 1 and 2a crystallize in the monoclinic crystal system with space groups P21/c and P21/n, respectively. The 2b phase crystallizes in the orthorhombic crystal system with space group P212121. In these complexes, each iridium(III) is six-coordinate and bonded to two (1) or three (2a and 2b) nitrogen atoms from bpym and MeCN (2a and 2b) molecules and three (2a and 2b) or four (1) bromides. In all the cases, they exhibit a distorted octahedral environment. 2a and 2b display a packing polymorphism containing π···Br, C–H···Br and Br···Br intermolecular interactions. Further analyses of their crystal structures were performed through the SHAPE and CrystalExplorer programs. The electrochemical properties of 1 and 2 were investigated through cyclic voltammetry (CV) technique, with 1 showing a reversible iridium(III)–iridium(IV) redox process. [ABSTRACT FROM AUTHOR]

Heterocyclic compounds are present abundantly in nature. Nitrogen containing heterocyclic compounds are an important class which made significant contributions to medicinal chemistry. Oxadiazole derivatives are scaffolds which exhibit wide range of biological applications. The title compound was synthesized and crystallizes in the orthorhombic crystal system. The structure exhibits C–H...N intermolecular interactions. The structure is stabilized by π–π interactions between the oxadiazole and phenyl rings. Intermolecular interactions are quantified by Hirshfeld surface analysis. Energy frameworks are constructed to investigate the stability of the compound. Molecular geometry calculations are performed using density functional theory by employing 6–31 + G (d, p) functional basis set. The chemical significant sites are identified by topology analysis. The research article presents the synthesis of 2,5-bis(4-chlorophenyl)-1,3,4-oxadiazole, and single crystal XRD study to unveil the crystal parameters. Intermolecular interactions were explored by Hirshfeld surface analysis. Further, computational analysis were performed. [ABSTRACT FROM AUTHOR]

• High yield synthesis of tert -butyl (4-ethynylphenyl)carbamate. • Complete characterization by NMR, FTIR, HRMS and UV–vis. • Unequivocal assignment of 1H and 13C NMR by 2D-NMR, HMQC and HMBC. • Single crystal x-ray shown an orthorhombic crystal system P2 1 2 1 2 1. • The Grimme, Wiberg and Hirshfeld surface tools were applied. Structure and conformation of tert -butyl(4-ethynylphenyl)carbamate, the compound combining carbamate and alkyne parts within the molecule, were studied using single X-ray diffraction analysis, NMR, FTIR and UV–vis spectroscopies. For unambiguous assignment of the signals 1H and 13C-APT-NMR, HMQC and HMBC-NMR experiments were realized. The compound crystallized in orthorhombic crystal system, displaying N H O hydrogen bonds and C H-π interactions. The X-ray structure has been recreated by means of theoretical calculations in order to assess the proposed arrangement and discuss the source of the intra and intermolecular relationships. The use of Grimme, Wiberg and Hirshfeld surface tools were applied to have a good confirmation of the presence and importance of hydrogen bonds. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Crystal structure of Ba 2 Lu 5 O 2 (BO 3) 5 is refined by the Rietveld method. • The structure is described in terms of cation- and oxo-centered polyhedra. • Thermal behavior of the oxoborate is investigated over a wide range of temperatures. • Anisotropy of thermal expansion is explained based on crystal structure data. Ba 2 Lu 5 O 2 (BO 3) 5 borate was prepared using a high-temperature multi-step solid-state reaction synthesis. Its crystal structure was first refined by the Rietveld refinement using X-ray powder diffraction data (at 25 °C). It crystallizes in the orthorhombic crystal system (Pbcn) with unit cell parameters a = 17.31669(3), b = 6.55523(3), c = 12.84820(5) Å, V = 1458.463(2) Å3, Z = 4. The structure can be described as a heteropolyhedral framework composed of distorted boron- and lutetium-oxygen polyhedra. The Ba2+ atoms are in cavities of the framework. A static disorder exists in the structure due to an occupation of the M (1) and M (2) (M = Ba2+, Lu3+) sites in parallel by the Ba2+ and Lu3+ atoms. There are vertex- and edge-sharing oxo-centered [O(7) M 4 ] n+ tetrahedra in the structure that form infinite [O 2 M 5 ] n+ isolated single chains elongated through the c axis. A thermal behavior of Ba 2 Lu 5 O 2 (BO 3) 5 was investigated by high-temperature X-ray powder diffraction over the temperature range of 25–1000 °C. No phase transitions occur in the range investigated. Degree of the thermal expansion anisotropy decreases with the temperature increase (Δ max = 0.52 at 25 °C and 0.16 at 1000 °C), while the volume expansion increases (α V = 26.8 and 36.8 × 10−6 °C−1 at 25 and 1000 °C, respectively). The anisotropy of the expansion is described in comparison with the crystal structure of Ba 2 Lu 5 O 2 (BO 3) 5. [ABSTRACT FROM AUTHOR]

We investigate the effects of Sm and La substitution in ferroelectric BiFeO3 thin films on the lattice dynamics by infrared reflection measurements at room temperature. The frequencies of the infraredactive phonon modes are studied as a function of Sm and La content in Bi1-x(Sm,La)xFeO3 composition spread films in the range from x=0 up to x=0.25, grown on SrTiO3 substrates by pulsed laser deposition. Substitution of the Bi3+ ions with small Sm3+ ions leads to the appearance of a new phase above x≈0.09 coexisting with the ferroelectric BiFeO3 phase up to x≈0.19. In contrast, for the substitution of Bi3+ ions with La3+ ions of similar size a continuous transition from the original BiFeO3 phase to a new phase takes place. In both cases, we assign the new phase to the paraelectric, orthorhombic phase. These findings are discussed in terms of the morphotropic phase boundary in Sm-doped BiFeO3 around x=0.14 with a phase coexistence, which was suggested as the origin for enhanced piezoelectric properties. [ABSTRACT FROM AUTHOR]

In this work, the crystal structure of a natural specimen of the "Messbach-type" variscite from Tooele Co. (Utah, U.S.A.) was determined, and the dehydration process leading to the transition to a new AlPO SB 4 sb phase was monitored at high temperature. Crystal structure description of variscite 2O and comparison with variscite 1O Like variscite I 1O i , the variscite I 2O i crystal structure belongs to the family of framework 3D MT structures in which octahedra (M) and tetrahedra (T) are linked by bridging O atoms ([30]). The Al-coordination change from octahedral to tetrahedral that accompanies dehydration, clearly demonstrated by the SP 27 sp Al NMR data, confirms the removal of the Al-bound H SB 2 sb O molecules as the dehydration mechanism, transforming the variscite octahedral-tetrahedral framework to a purely tetrahedral framework. Keywords: Variscite; X-ray powder diffraction; charge-flipping; nuclear magnetic resonance; polytypism; AlPO4 EN Variscite X-ray powder diffraction charge-flipping nuclear magnetic resonance polytypism AlPO4 1385 1395 11 07/05/22 20220701 NES 220701 Introduction Interest in hydrated aluminophosphates and in compounds that derive from their dehydration spans a wide spectrum of disciplines. [Extracted from the article]

We report the synthesis of single-crystals of a new transition metal-containing quaternary chalcogenide, Ba4Mn2Si2Te9, synthesized by the solid-state method at 1273 K. A single-crystal X-ray diffraction study shows that it crystallizes in the orthorhombic crystal system (space group: Pbam) with cell constants of a = 13.4690(6) Å, b = 8.7223(4) Å, and c = 10.0032(4) Å. The asymmetric unit of the structure consists of eight unique crystallographic sites: one Ba, two Mn, one Si, and four Te sites. In this structure, the two Mn sites, Mn(1) and Mn(2), are disordered, each with fractional occupancy of 50%. The short distance of 2.170(3) Å between Mn(1) and Mn(2) implies that both Mn sites are not occupied simultaneously. The Mn atoms show two types of polyhedra: unique Mn(1)Te5 units along with traditional Mn(2)Te4 tetrahedra. The main motifs of the Ba4Mn2Si2Te9 structure are dimeric Si2Te6 units (with Si–Si single bond), Mn(1)Te5, and Mn(2)Te4 polyhedra. The structure can be described as pseudo-two-dimensional if only Mn(1) atoms are present and one-dimensional when only Mn(2) atoms are filled in the structure. The extended 2∞ [Mn(1)Si2Te9]10− layers and 1∞ [Mn(2)Si2Te8]8− chains are separated by Ba2+ cations. The direct bandgap for the polycrystalline Ba4Mn2Si2Te9 sample is 0.6(1) eV, as determined from an optical absorption study consistent with the sample's black color. The resistivity study of the polycrystalline Ba4Mn2Si2Te9 also confirms the semiconducting behavior. The thermal conductivity (κ) values are extremely low and decrease with increasing temperature up to 0.46 W m−1 K−1 at 773 K. The DFT studies suggest that the computed bandgap depends on the magnetic ordering of Mn magnetic moments, and the value varies from ∼0.3–1.0 eV. Relative inter-atomic bond strengths of pertinent atom pairs have been analyzed using the crystal orbital Hamilton populations (COHP). [ABSTRACT FROM AUTHOR]

This study aims to synthesis 2-[(dipyrrolidin-1-yl)methylene] malononitrile 2 and identify its crystal structure by X-ray diffraction analysis. 2-[(dipyrrolidin-1-yl)methylene] malononitrile was prepared by a direct displacement of the methylthio group (SMe) in the 2-[bis(methylthio)methylene] malononitrile 1 with pyrrolidine as cyclic secondary amine by conjugating addition-elimination reaction under reflux conditions for two hours. The compound was obtained in high yield (80%). The structure of compound 2-[(dipyrrolidin-1-yl)methylene] malononitrile2 was identified by performing X-ray diffraction analysis. Suitable crystals of compound 2 were grown by slow evaporation of methanol solution of the compound. The compound 2 crystallized in an orthorhombic crystal system with a space group of Pbcn. In the title compound, the two cyanide groups and the two pyrrolidine rings adopted trans configurations across the C2=C3 bond. The bond lengths and angles of the two pyrrolidinyl rings in the compound are within the normal range. The maximum deviation of N5/C2/C3/C4/N5a/C4a is 0.002(1) around C4, and no deviation has been recorded for the fragment N1/N1a/C2/C3 (0.000 (1)°). The dihedral angle between the pyrrolidine ring and N1/N1a/C2/C3 is 33.06(8)°, and the dihedral angle between the pyrrolidine ring and N5/C2/C3/C4/N5a/C4a is 50.57(7)°. The crystal packing is stabilized by two intermolecular and one intramolecular C---H…N hydrogen bonds, which form a one-dimensional polymeric chain along the axis.

In the present work, we report on the synthesis of EuSO4 powders by two different methods using EuS as starting material. The compound EuSO4 contains divalent europium and crystallizes in the orthorhombic crystal system, space group Pnma with parameters close to SrSO4. The compound exhibits near isotropic thermal expansion over the temperature range 300–700 K. EuSO4 was examined by Raman, Fourier‐transform infrared absorption and luminescence spectroscopy methods. EuSO4 is found to be an indirect bandgap material with a bandgap close to direct electronic transition. The emission lifetime of divalent europium d‐f emission in EuSO4 shows an unusual behavior for stoichiometric compounds, as it shortens upon cooling from 1.11(1) μs at room temperature to 0.44(1) μs at 77 K. [ABSTRACT FROM AUTHOR]

Marijuana and hemp represent two broad classes of Cannabis sativa plants that are distinguished based on the concentration of the psychoactive cannabinoid delta‐9‐tetrahydrocannabinol (Δ9‐THC). In this work, solvent extracts derived from marijuana and hemp were characterized using optical and spectroscopic techniques. The crystalline components of the solvent extracts were first analyzed using polarized light microscopy to determine optical properties, namely, crystal system, optical sign, and principle refractive indices. Crystals from the marijuana‐derived extracts exhibited an orthorhombic crystal system and were optically negative, with nβ between 1.6320 and 1.6330 ± 0.0002. In contrast, crystals from hemp‐derived extracts exhibited a monoclinic crystal system and were optically positive, with nβ between 1.600 and 1.6040 ± 0.0002. Crystals were further distinguished through infrared spectroscopy, which highlighted structural differences between the two sample types, primarily based on differences in O‐H stretching. Finally, single‐crystal X‐ray diffraction was used to definitively identify the crystalline components, confirming the presence of tetrahydrocannabinolic acid in marijuana‐derived extracts and cannabidiol in hemp‐derived extracts. Given the differences in crystal structure identified between marijuana‐derived and hemp‐derived solvent extracts, optical characterization provides a screening method to differentiate visually similar samples prior to confirmatory analysis. [ABSTRACT FROM AUTHOR]

Novel three dimensional (3D) isostructural lead(II) halide coordination polymers [Pb(INO)X]n (X = Cl (1), Br (2), I (3); INO = isonicotinic acid N-oxide) have been synthesized via a branched-tube method. The compounds have been characterized by IR spectroscopy and powder X-ray diffraction (PXRD) analysis and their crystalline structures have been determined by single-crystal X-ray diffraction. Isostructural compounds 1–3 crystallize in the orthorhombic crystal system with the Pbcn space group. Two N-oxide groups of INO anions connect to a pair of adjacent Pb(II) ions to create a one-dimensional (1D) infinite zigzag chain and carboxylate groups connect the lead(II) ions resulting in [Pb2O2] units. Nanoplates of compounds 1–3 have also been synthesized under ultrasonic irradiation and characterized by IR spectroscopy, SEM and PXRD. Moreover, compounds 1–3 exhibited reversible solid-state crystal-to-crystal transformation under mechanochemical reactions. The thermal stability of these crystalline materials has been presented. The fluorescence features of these compounds have also been studied in solution for bulk and nanostructures at ambient temperature. [ABSTRACT FROM AUTHOR]

By the interaction of [Rh2(COE)4(μ-Cl)2] (COE = cyclooctene) with 1,2-bis[(2,6-diisopropyl phenyl)imino]acenaphthene (dpp-bian) new binuclear complex [Rh2(dpp-bian)2(μ-Cl)2]·2.72CH2Cl2 is obtained. The crystal structure is determined by the single crystal X-ray diffraction analysis. Compound 1·2.72CH2Cl2 crystallizes in the orthorhombic crystal system (space group Pnma) with unit cell parameters a = 51.200(3) Å, b = 22.3795(13) Å, c = 12.8631(8) Å, V = 14739.0(16) Å3, R = 0.0536. Each rhodium atom has a distorted square-planar environment formed by two dpp-bian N atoms and two bridging Cl atoms. Density functional theory calculations predict the existence of two isomers of the [Rh2(dpp-bian)2(μ-Cl)2] complex with similar formation energies. [ABSTRACT FROM AUTHOR]

The results of variable-temperature magnetic studies show that the magnetic interaction between the Ln(III) ions in B 3 b , B 5 b and B 6 b is mainly due to antiferromagnetic coupling as well as the depopulation of the Stark levels. The larger I i value of B 5 b compared with that of B 6 b also indicates that the magnetic interactions between the Ln(III) ions in B 5 b are stronger than that in B 6 b . Keywords: crystal structure; ionic liquid; lanthanide-organic frameworks; magnetism EN crystal structure ionic liquid lanthanide-organic frameworks magnetism 149 155 7 03/11/22 20220201 NES 220201 1 Introduction The exploratory preparation and investigation of lanthanide-organic frameworks (LOFs) have captured increasing attention in the last decades, driven largely by their various coordination geometries, peculiar luminescent and magnetic properties, as well as potential applications in gas adsorption, catalysis and additives in metallurgy [[1]], [[2]], [[3]], [[4]], [[5]], [[6]]. Each Gd(III) ion is coordinated to eight oxygen atoms from six carboxylate groups of the BTB ligands and one terminal water molecule, resulting in a distorted bicapped trigonal prismatic coordination geometry (Figure 1). [Extracted from the article]

Adjacent silicon atoms are located in the centre of a 12-verticles polyhedron (Figure 2), but it consists of both europium and silicon, unlike a polyhedron around the Si-Si pairs in Eu SB 5 sb Si SB 3 sb . From the COHP data, it can be concluded that the strongest interactions occur between Si-Si atoms -iCOHP = 1.904 eV (for EuSi) and -iCOHP = 1.927 eV (for Eu SB 5 sb Si SB 3 sb ). 3 Results and discussion 3.1 Crystal structure of Eu 5 Si 3 and EuSi The crystallographic data and details of the data collection from the single crystal of Eu SB 5 sb Si SB 3 sb silicide are listed in Table 1. Keywords: crystal structure; electrochemistry; intermetallics; rare earth silicide; X-ray diffraction EN crystal structure electrochemistry intermetallics rare earth silicide X-ray diffraction 99 109 11 03/11/22 20220201 NES 220201 1 Introduction Generally, the construction of an isothermal section of a multicomponent system gives us knowledge about the possible formation of complex compounds. [Extracted from the article]

Polycrystalline β-PbO films were grown by pulsed laser deposition in atmospheres ranging from oxygen-poor (the oxygen pressure of 0.01 Pa) to oxygen-rich (13 Pa) conditions, and the oxygen chemical potential was further enhanced by ozone annealing to examine hole doping. It was found that each of the as-grown β-PbO films showed poor electrical conductivity, σ?7.1?×?10² S cm-1) but it is the result of the formation of an n-type PbO2 phase because oxygen chemical potential exceeded the phase boundary limit. The striking difference in carrier generation between PbO and SnO is discussed based on the electronic structures calculated by density functional theory. [ABSTRACT FROM AUTHOR]

A novel inorganic coordination polymers crystal is grown from ferric sulfate solution under hydrothermal condition in the presence of adipic acid. The single crystal structure analysis shows that 0.5[Fe6(μ3-O2-)2(μ3-OH-)2(SO4)6].2H2O 1 is composed of µ3-O2- and µ3-OH--centered Trinuclear Ferric(III) secondary building units (SUBs) to form two dimensional network, and the lattice parameters are a = 18.223(13) Å, b = 7.670(5) Å, 9.932(7) Å, α = β= γ = 90°, orthorhombic crystal system, Cmc21 space group, V = 1388.3(17) Å3. Squid-VSM magnetic measurement system is used for characterizing the variable temperature magnetic properties measurement of reaction products, and the result indicates that the magnetic susceptibility is obvious reduced with the increasing of test temperature. Noticeably, the higher magnetic susceptibility is acquired at about 0 K. Consequently, the products can be used as a good candidate for magnetic memory materials. [ABSTRACT FROM AUTHOR]

Py-FeO2, Py-FeOOH and ε-FeOOH are important components of mantle and core-mantle boundary. Their physical evolution characteristics at high temperature and high pressure are important for understanding the composition, structure and dynamic process of mantle. The crystal structures and elastic properties of Py-FeO2 and Py-FeOOH at 0-350 GPa and ε-FeOOH at 0-170 GPa were calculated by first principles in this study. The Py-FeO2 and Py-FeOOH belong to the cubic crystal system, their lattice constants decrease gradually with increasing pressure. The ε-FeOOH belongs to orthorhombic crystal system, and its lattice constants decrease with increasing pressure, however, a and b axes bump up at 33 GPa, while c axis swoop at 33 GPa. The cell densities of Py-FeO2, Py-FeOOH and ε-FeOOH increase with pressure, and the relative cell density among these three phases is Py-FeO2 > Py-FeOOH > ε-FeOOH. The bulk moduli of Py-FeO2, Py-FeOOH and ε-FeOOH increase linearly with pressure, and the shear moduli of Py-FeO2 and Py-FeOOH increase linearly with pressure, but the shear modulus of ε-FeOOH mutates at 33 GPa. Py-FeO2 has the highest bulk modulus, and Py-FeOOH and ε-FeOOH have almost the same bulk modulus at high pressures. In addition, Py-FeO2 has the largest shear modulus, and ε-FeOOH has the smallest shear modulus. The compression wave velocities of Py-FeO2, Py-FeOOH and ε-FeOOH decrease gradually with the increasing pressure, while the shear wave velocities of Py-FeO2 increase gradually with the increasing pressure. The shear wave velocity of Py-FeOOH decreases with the increasing depth in the range of 0-2 000 km, and the variation is small in the range of 2 000-6 000 km (5.8 km/s < vs < 6.0 km/s). The shear wave velocities of ε-FeOOH mutate at 33 GPa (about 900 km depth). The wave velocity of ε-FeOOH is the lowest, while that of Py-FeO2 is the highest. Based on comprehensive theoretical calculations, it is found that Py-FeO2 and Py-FeOOH have the high density and low wave velocity characteristics, which are consistent with the properties of the mantle ultra-low velocity zone (ULVZs). Py-FeO2 and Py-FeOOH may enrich and sink to the core-mantle boundary after formation, becoming the source of the ULVZs. The hydrogen bond symmetry of ε-FeOOH under 33 GPa may affect the crystal structure of ε-FeOOH, the atomic interactions of ε-FeOOH, and then the elastic properties and seismic wave velocity of ε-FeOOH. [ABSTRACT FROM AUTHOR]

In this work, the new compound [HNC5H4B(OH)2–3]2[Pt(CN)4] was synthesized and its crystal structure was characterized by the single crystal X-ray diffraction method. Crystal structure analysis showed in the orthorhombic crystal system of the compound, in the Cmca space group and a= 6.4372(13) Å, b = 14.769(3) Å, c = 19.045(4) Å, α = β = γ = 90°, V = 1810.6(6) ų, Z = 4 crystallization. In the crystalline structure of the compound, [Pt(CN)4]2– anion and [HNC5H4B(OH)2–3]2+ cation interact with N–H⋯NCPt– and strong B(OH)⋯NCPt– hydrogen bonds. Thus, the structure grows in a one-dimension chain structure. A two-dimensional network is formed in the bc plane with the cation molecules directed alternately above and below the glide plane. In addition, hydrogen bond interactions O–H⋯N, C–H⋯O, C–H⋯N and N–H⋯N also hold molecules together. Thus, a three-dimensional packed structure is formed. These hydrogen bond interactions provide the formation of a threedimensional crystal structure and the stability of the lattice structure. [ABSTRACT FROM AUTHOR]

Benzoimidazole compound has been synthesized and structurally characterized by single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C23 H14 N2 crystallizes in the Orthorhombic crystal system with the crystallographic space group of Pna21 with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03(15)ų and Z=4. The structure exhibits various intra and intermolecular interactions of the type N-H...N. Molecular docking studies of benzoimidazole compound have been executed with Cancer Osaka Thyroid kinease target protein which shows high binding affinity. In addition to this, Hirshfeld surface computational analysis have been carried out to analysis the hydrogen bond interaction. The major intermolecular contacts contributing to the Hirshfeld surface are H...H, H...N and H...C, respectively. [ABSTRACT FROM AUTHOR]

The title compounds were synthesised by the reaction of substituted benzaldehyde with dimedone in presence of liquid ammonia in a water–ethanol system. The yields of the synthesised products were 93 and 87%, respectively. Single crystals were obtained after chromatographic purification technique at the same temperature and under the same solvent conditions. The compounds 3a and 3b crystallize in orthorhombic and monoclinic crystal system in Iba2 and P21/c space groups. The aryl rings of both compounds 3a and 3b are oriented orthogonal to the plane of the pyridine ring with dihedral angles of 86.61° and 87.28°, respectively. The central pyridine ring of compounds 3a and 3b takes the shape of a boat and planar conformation, respectively. Crystal structures are stabilized by N–H⋅⋅⋅O, C–H⋅⋅⋅O and C–H⋅⋅⋅F intermolecular interactions. Compound 3a is stabilized by hydrogen bonds, whereas compound 3b is stabilized only by weak intermolecular interactions. [ABSTRACT FROM AUTHOR]

The structure of a binuclear niobium(IV) thiocyanate complex (Bu4N)4[Nb2(μ2-S2)2(NCS)8]·H2O (1·H2O) is studied by X-ray crystallography. Compound 1·H2O crystallizes in the orthorhombic crystal system (space group Pbca) with unit cell parameters a = 23.2139(4) Å, b = 25.2962(4) Å, с = 32.5478(6) Å, V = 19112.8(6) Å3, R = 0.0592. The electronic structures of (Bu4N)4[Nb2(μ2-S2)2(NCS)8] and (Bu4N)4[Nb2(μ2-Se2)2(NCS)8] complexes are investigated by X-ray spectroscopy techniques and compared with the structures of polymeric chalcogenides Nb2S4Br4 and Nb2Se4Br4. By XPS it is shown that effective charges on atoms of the {Nb2(μ-Q2)2}4+ (Q = S, Se) core do not change when passing from Br– to NCS– ligands. The HOMO and LUMO structures of (Bu4N)4[Nb2(μ2-S2)2(NCS)8] and (Bu4N)4[Nb2(μ2-Se2)2(NCS)8] are analyzed by XPS and XANES techniques. The largest contributions of S 3p states of NCS– ligands to the occupied molecular orbitals are found to be near the upper boundary of the valence band while the contributions from dichalcogenide bridging ligands have a more uniform distribution. For the conduction band, the contributions of S 3p states of NCS– ligands are located deeper whereas the contributions from dichalcogenide bridging ligands are near the lower boundary of the conduction band. The interaction of Nb 4d and S 3p/Se 4p states of dichalcogenide bridges for the HOMO has an antibonding character, which is bonding for all the other occupied molecular orbitals and antibonding for all unoccupied molecular orbitals. [ABSTRACT FROM AUTHOR]

The crystal structure of DyMnO3 (Ln: lanthanide) in the equilibrium state has been reported to be orthorhombic when La3+ to Dy3+, and hexagonal when Ho3+ to Lu3+, are used as Ln3+. However, Kumar et al. reported a two-phase structure of orthorhombic and hexagonal phases is formed in DyMnO3 when it was solidified from an undercooled melt under containerless conditions. To investigate the reason for the formation of this two-phase structure in DyMnO3, the nucleation temperature Tn and the post-recalescence temperature Tpr were measured for the Dy2O3-Mn2O3 system as a function of the substitution ratio for Mn and Dy, x = NMn/(NDy+NMn). As a result, the phase constitution was found to depend on Tn and the amount of undercooling ΔT(=Tpr - Tn); h-DyMnO3 is formed when ΔT is small, and o-DyMnO3 is formed when ΔT is large. Furthermore, when Tn is higher than 1530 K, which is the equilibrium temperature at oxygen partial pressure of atmospheric gas at 105 Pa for the chemical reaction of DyMnO3 + 1/3Mn3O4 + 1/3O2 = DyMn2O5, h-DyMnO3 is formed at x=0.5, while h-DyMnO3 is suppressed at x>0.5, irrespective of Tn. [ABSTRACT FROM AUTHOR]

A complex containing two discrete molecules, [Cu2(bpy)2(4-Ab)2(NO3)(H2O)] and [Cu2(bpy)2(4-Ab)2(H2O)2] and the lattice including three NO3 anions, one 4-Ab, and three H2O molecules (bpy = 2,2′-bipyridine, 4-Ab = 4-aminobenzoate), was prepared and structurally determined using elemental analyses, IR, EPR, UV-visible, and single-crystal X-ray crystallography. X-ray single-crystal structural studies indicated that the [Cu2(bpy)2(4-Ab)2] unit was present in both the crystallographic units. The complex crystallized in an orthorhombic crystal system with space group Pna21, a = 35.004(3) Å, b = 18.4134(16) Å and c = 12.8659(12) Å. In both crystallographic units, the geometry of the Cu(II) ions is distorted square-pyramidal, where both nitrogen atoms from one bpy and two oxygen atoms from two different p-aminobenzoate ions constitute the square plane and the apical positions are occupied by solvent or nitrate oxygen atoms. The geometry optimization of both units of the binuclear complex was carried out by taking the coordinates of the respective X-ray structures using DFT. The binding studies of the copper(II) complex with calf thymus DNA (CT-DNA) were explored by UV-Vis absorption, fluorescence spectroscopic, and cyclic voltammetric techniques. Also, the cleavage of pBR322 DNA with the binuclear copper(II) complex was studied using the gel electrophoresis method. [ABSTRACT FROM AUTHOR]

In this paper, the compound (E)‐N‐(3,5‐dimethylphenyl)‐2‐(3‐chlorobenzylidene)thiosemicarb‐azone was synthesized and characterized by elemental analysis, Fourier transform infrared (FT‐IR), 1H nuclear magnetic resonance (NMR), 13C NMR. The crystal structure was determined by single‐crystal X‐ray diffraction tool, indicating that the compound belongs to the orthorhombic crystal system of the Fdd2 space group, where a = 14.0472(12) Å, b = 57.148(4) Å, c = 7.9633(6) Å, the chemical formula is C16H16ClN3S, Mr = 317.83, V = 6392.7(9) Å3, Z = 16, Dc = 1.321 Mg/m3, F(000) = 2656, R = 0.0339, wR = 0.0903. Analysis of crystal data shows that the molecular conformation has good planarity. Hirshfeld surface and two‐dimensional (2D) fingerprints were used to analyze the intermolecular hydrogen bonds. In addition, a more comprehensive theoretical calculation studies were carried out on synthetic compound, such as potential energy surface (PES) scan, reduced density gradient (RDG), and independent gradient model (IGM) analysis, atoms in molecules (AIM) analysis, highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) and UV‐visible spectra analysis. The combination of experimental and theoretical data proved that non‐covalent bonds play a vital role in maintaining the stability of molecule. Finally, molecular docking was used to research the interaction between the synthetic compound and the receptor protein (4C2L). Meanwhile, the results obtained by in vitro antifungal assay indicated that the synthetic compound possesses the most remarkable inhibitory effect for Fusarium graminearum. [ABSTRACT FROM AUTHOR]

Four novel inclusion compounds of (C2H5)4N+·C12H9O2S-·2H2O (1), (n-C3H7)4N+·C12H9O2S- (2), (n-C3H7)4N+·C12H9O2S-·C12H10O2S (3) and (n-C4H9)4N+·C12H8O2S2-·CH5N3 (4) were prepared by 4, 4'-dihydroxy diphenyl sulfide and various tetraalkylammonium guest templates. Crystal structures of four inclusion compounds are characterized by single crystal X-ray diffraction, Among them, 1 and three belong to orthorhombic crystal system with different space groups of P212121 and Pca21, while 2 and four are monoclinic system with P21/c and C2/c. In addition, 2 and three are polymorphs. The crystallography data are shown as following: compound 1: a = 6.9675(8) Å, b = 15.4889(16) Å, c = 20.074(2) Å, V = 2166.36(4) Å3, Z = 4; compound 2: a = 8.8441(3) Å, b = 17.8886(4) Å, c = 15.8642(3) Å, V = 2422.18(11) Å3, Z = 4; compound 3: a = 16.6500(3) Å, b = 11.5233(2) Å, c = 18.1212(3) Å, V = 3476.79(10) Å3, Z = 4; compound 4: a = 9.7001(16) Å, b = 21.007(3) Å, c = 25.138(4) Å, V = 5122.03(14) Å3, Z = 8. It is worth noting that the host molecules of 4, 4'-dihydroxydiphenyl sulfide in the four conclusion compounds, with or without assistant small molecules as the proton donors, generate varied host lattices, and the similar guest templates of tetraalkylammonium cations are filled in the cavities of the host lattices to produce peanut-shape network structure, wave-like layer structure, adduct crystal structure and sandwich-like layer structure respectively. Obviously, the presences of auxiliary molecules have great influences on the formation of the final crystal structures. [ABSTRACT FROM AUTHOR]

The equilibrium crystal structure of LnMnO3 (Ln: lanthanide) has been reported to be orthorhombic when La3+ to Dy3+ are used as Ln3+, and hexagonal when Ho3+ to Lu3+ are used. Whereas Kumar et al. reported a two-phase structure of orthorhombic and hexagonal phases is formed in DyMnO3 when it was solidified from the undercooled melt under containerless state. The reason for the formation of the two-phase structure was not thoroughly addressed and discussed. We investigated the formation mechanism for the two-phase structure from the undercooled melt of DyMnO3 in detail. As a result, the surface morphology, microstructure, and crystal structure of the samples, in which the nucleation was forced at a predetermined temperature with a Mo needle, indicated that the hexagonal and orthorhombic phases are dominant at high and low temperatures, respectively. When the sample was quenched from below 1670K in a water bath, as-solidified sample consisted of h-DyMnO3 and o-DyMnO3. Whereas a single phase of h-DyMnO3 was obtained in the sample quenched from above 1670 K. This phenomenon can be quantified in terms of nucleation-rate determined phase selection. That is, the activation energy for forming a critical nucleus calculated based on the model of the crystal-melt interface proposed by Turnbull and Speapen suggests that the o-DyMnO3 phase can be heterogeneously nucleated on the interface of the initially formed h-DyMnO3 phase. [ABSTRACT FROM AUTHOR]

Ni(NH3)4(AFT)2 [NiC6H16N18O2, AFT = 4-amino-3-(5-tetrazolate)furazan] is synthesized and characterized by elemental analysis and Fourier-transform infrared spectroscopy for the first time. X-ray diffraction measurements are used to determine the crystal structure of compound 1. The results demonstrate that compound 1 crystallized in the orthorhombic crystal system. The nickel(II) ion is six-coordinated by N atoms from two AFT-ligands and four NH3 molecules. Its thermal properties are investigated by differential scanning calorimetry and thermogravimetry-derivative thermogravimetry methods, with the results demonstrating that the differential scanning calorimetry curve exhibits two endothermic and one exothermic processes. The endothermic processes are in the range of 130–510 °C with a peak temperature of 188 °C. The temperature from 230 to 400 °C is the exothermic process in which the peak temperature is 314.58 °C. In addition, Kissinger's and Ozawa-Doyle's methods are used for calculating the non-isothermal kinetics parameters. Moreover, the apparent activation energy (E), safety, and thermal stability parameters (T SADT, T TIT, T b) for Ni(NH3)4(AFT)2 are calculated. In addition, the calculated thermodynamic functions (∆S ≠, ∆H ≠, and ∆G ≠) for the exothermic decomposition process of Ni(NH3)4(AFT)2 are 55.07 J mol−1 K−1, 196.18 kJ mol−1, and 164.90 kJ mol−1, respectively. [ABSTRACT FROM AUTHOR]

Ni(NH3)4(AFT)2 [NiC6H16N18O2, AFT = 4-amino-3-(5-tetrazolate)furazan] is synthesized and characterized by elemental analysis and Fourier-transform infrared spectroscopy for the first time. X-ray diffraction measurements are used to determine the crystal structure of compound 1. The results demonstrate that compound 1 crystallized in the orthorhombic crystal system. The nickel(II) ion is six-coordinated by N atoms from two AFT-ligands and four NH3 molecules. Its thermal properties are investigated by differential scanning calorimetry and thermogravimetry-derivative thermogravimetry methods, with the results demonstrating that the differential scanning calorimetry curve exhibits two endothermic and one exothermic processes. The endothermic processes are in the range of 130–510 °C with a peak temperature of 188 °C. The temperature from 230 to 400 °C is the exothermic process in which the peak temperature is 314.58 °C. In addition, Kissinger's and Ozawa-Doyle's methods are used for calculating the non-isothermal kinetics parameters. Moreover, the apparent activation energy (E), safety, and thermal stability parameters (T SADT, T TIT, T b) for Ni(NH3)4(AFT)2 are calculated. In addition, the calculated thermodynamic functions (∆S ≠, ∆H ≠, and ∆G ≠) for the exothermic decomposition process of Ni(NH3)4(AFT)2 are 55.07 J mol−1 K−1, 196.18 kJ mol−1, and 164.90 kJ mol−1, respectively. [ABSTRACT FROM AUTHOR]