Single Crystal X-Ray Diffraction Studies on Magnetic Yb₅Co₄Ge₁₀

The high quality single crystals of Yb5Co4Ge10 have been grown by the indium metal flux method and characterized by means of single crystal X-ray diffraction data. Yb5Co4Ge10 crystallizes in the Sc5Co4Si10 structure type, tetragonal space group P4/mbm and lattice constants are a = b = 12.6369(18) ? and c = 4.1378(8) ?. Crystal structure of Yb5Co4Ge10 composed of three-dimensional [Co4Ge12] network having five, six and eight membered rings. The three non-equivalent Yb atoms are sandwiched in three different channels created by the [Co4Ge12] network. Based on the bond length analysis from the crystallographic information, we confirmed that Yb1 and Yb2 atoms are in the trivalent magnetic state and Yb3 is in the divalent non-magnetic state.

KCl Single Crystals Growth with Mn, Ag and In Impurities by Czochralski Method and Study of Impurities Influence on Their Properties

In this research KCl, KCl:Mn, KCl:Ag and KCl:In single crystals have been grown by Czochralski method. X-ray diffraction confirms KCl single crystal formation. In this work also influence of mentioned impurities on the optical property of KCl single crystal has been studied by chemical etching. Then the hardness of these crystals have been measured by Vickers micro hardness. The result indicate the positive effect of the impurity on optical and mechanical properties.

Structural and physical properties of undoped and nickel-doped BaFe_(2-x)Ni_xAs_2(x = 0,0.04) single crystals

Single crystals of undoped and nickel-doped BaFe2-xNixAs2 （x = 0, 0.04） have been grown by FeAs self-flux method. The maximum dimension of the crystal is as large as - 1 cm along ab plane. The crystalline topography of a cleaved crystal surface is examined by scanning electron microscope （SEM）. By x-ray powder diffraction （XRD） experiments using pure silicon as an internal standard, precise unit cell parameters （tetragonal at room temperature） are determined： a = 3.9606（4） A^°. （1 A^°=0.1 nm）, c = 13.015（2） A^°. for BaFe1.96Ni0.04As2 and a = 3.9590（5） A^°, c = 13.024（1） A^°for BaFe2As2. DC magnetization and transport measurements are performed to check superconducting transition （Tc = 15 K for x = 0.04） and other subtle anomalies. For BaFe1.96Ni0.04As2 crystal, the resistance curve at normal state shows two distinct anomalies associated with spin and structure transitions, and its magnetization data above - 91 K exhibit a linear temperature dependence due to spin density wave （SDW） instability.

Synthesis, Optical and Dielectric Properties of Tris-Glycine Zinc Chloride (TGZC) Single Crystals

Non-linear optical materials find wide range of applications in the fields of opto-electronics, fiber optic communication, computer memory devices etc. Tris-Glycine Zinc Chloride (TGZC) is one of the NLO materials exhibiting more efficiency. In the present study Tris-Glycine Zinc Chloride were grown is single crystal form using slow evaporation technique. Single crystal X-ray diffraction analysis reveals that the crystal belongs to orthorhombic system with the space group Pbn21. The optical absorption studies show that the crystal is transparent in the entire visible region with a cut off wavelength of 250 nm. The optical band gap is found to be 4.60 eV. The dependence of extinction coefficient (K) and refractive index (n) on the wavelength has also been reported. Force constants (k) were calculated using FTIR spectral analysis which shows higher values of k for COO and C=O stretching vibrations. The dielectric studies show that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures (35℃, 55℃, 75℃ and 95℃).

Growth, Crystal Structure and Characterization of a New Single Crystal: Lithium Sodium Acid Phthalate (LiNaP), for Third Order Nonlinear Optical Applications

A new alkali metallo-organic single crystal of Lithium Sodium Acid Phthlate (LiNaP) complex has been synthesized from aqueous solution in the equimolar ratio 3:1:2. Transparent and bulk single crystals of dimension 9 × 4 ×2 mm3 have been grown from the conventional slow-cooling technique. The crystal structure of the compound has been solved from single crystal X-ray diffraction. The compound 2[C8H4O3]4-Li3+Na+ crystallizes in triclinic system with a space group of Pī having cell dimensions a = 7.5451(2) ? b = 9.8422(3) ? c = 25.2209(7) ? α = 80.299(2);β = 89.204(2);γ = 82.7770(10). FTIR measurement was carried out fo? LiNaP to study the vibrational structure of the compound. The various functional groups present in the molecule and the role of H-bonds in stabilizing the crystal structure of the compound have been explained. Optical absorption properties were studied for the grown crystal using UV-Vis-NIR spectrum. Thermal measurements were carried out for LiNaP to determine the thermal strength as well as to ascertain the hydrated nature of the crystal. Third order nonliner optical studies have also studied by Z-scan techniques. Nonlinear absorption and nonlinear refractive index were found out and the third order bulk susceptibility of compound was also estimated. The results of all studies have been discussed in detail.

Synthesis and Crystal Structure of 1-Phenyl-2-acetoxy-2-methyl-1-propanone

1-Phenyl-2-acetoxy-2-methyl-propanone, a new a-hydroxy ketone derivative, was synthesized by Friedel-Crafts acylation and characterized by FT-IR, 1H NMR, MS spectra and single-crystal X-ray diffraction measurements. The data are as follows： monoclinic, space group P21/c, Z = 4, C12H1403, Mr = 206.24, a = 8.9430（2）, b =15.2680（4）, c = 8.2550（2） A, β = 91.9650（5）°, V = 1126.60（5）A^3, Dc = 1.216 g/cm^3, μ（MoKα） = 0.087 mm^-1, F（000） = 440, R = 0.0725 and wR = 0.1379 for 1282 observed reflections with I〉 2σ（I）. The structure was solved by direct methods and refined by full-matrix least-squares refinement on F2 methods. The benzene ring in the structure is almost coplanar with the adjacent carbonyl groups and t-carbonyl atom. Meanwhile, the long chain is approximately perpendicular to the plane. X-ray analysis reveals that the crystal structure involves two weak intramolecular C-H…O hydrogen bonds.

Growth and Characterization of Dichloro Tris(Triphenyl Phosphine Oxide)Cadmium(II) —Second Harmonic Generation from a Centrosymmetric Crystal

The title compound dichloro tris(triphenyl phosphine oxide)cadmium(II) were grown by slow cooling method from aqueous solution. The title compound was synthesized and purified by repeated crystallization process. Grown crystals were characterized by X-ray diffraction and FTIR analysis. The range of optical transmission was determined by recording UV-Vis-NIR spectrum. Thermal properties were investigated by DTA and TGA analyses. Its mechanical hardness was estimated by Vickers microhardness method.

Synthesis, characterization, spectroscopic and crystallographic investigation of metal complexes of N-benzyl-N-nitrosohydroxylamine

New metal complexes of N-benzyl-N-nitrosohy-droxylamine (BNHA) are isolated and characterized by elemental analysis, IR and UV-VIS spectroscopy. Spectrophotometric titration of aqueous solutions of BNHА by salts of some transition metals allowed to calculate the composition and formation constants of the metal complexes. The crystal structure of Cu (BNHА)2 is studied by X-ray diffraction. The Cu atom is coordinated by four O atoms of two bidentate ligands, which close 5-membered chelate rings. The N-O (1.306 ? - 1.320 ?) and N-N (1.274?? and 1.275? ) bond lengths indicate that π electrons are delocalized over the chelating groups. Complexes form stacks with intermolecular Cu…N contacts equal to 3.118?? and 3.306 ?.

Synthesis, Characterization, Crystal Studies of (E)-3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl) Acrylaldehyde

We have synthesized and developed single crystals of the title compound (E)-3-(3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl) acrylaldehyde, which is a key intermediate of anti-cholesterol fluvastatin drug. It crystallized under orthorhombic system with a space group Pna21. The dihedral angle between the indole mean plane and 4-F-phenyl ring was observed to be 111.5 (3)° in the title molecule. Further, strong hydrogen bonds were not found in the crystal structure.

Crystal and Molecular Structure of N-[2-(6-Methoxy-2-oxo-2H-Chromen-4-yl-Benzofuran-3-yl]- Benzamide

The crystal structure of the potential active N-[2-(6-Methoxy-2-oxo-2H-chromen-4-yl)-benzofuran-3-yl]-benzamide (C25H17NO5) (I) has been determined from single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic space group P 21/n, with a = 12.0551(11), b = 9.7853(8), c = 16.6517(16) , β = 90.092(4)o, V = 1964.28(3) 3, Dcalc = 1.391 Mg/m3, Z = 4. In the structure, intermolecular H-bonds lead to the formation of a centrosymmetric dimer of the molecule. There is an intramolecular C7—H7…N1 hydrogen bond forming a closed seven membered ring. There are also intramolecular π-π interactions presented between the 3,6-Dihydro-2H-pyran ring of the chromen moiety [Cg2…Cg2 distance = 3.5812(13) ]. The packing structure is stabilized by these C—H…N, N—H…O hydrogen bonds, C—H… π and π…π interactions.

Synthesis, Growth, Crystal Structure and Characterization of the o-Toluidinium Picrate

A new organic charge transfer molecular complex salt of o-toluidinium picrate (OTP) was synthesised and the single crystals were grown by the slow solvent evaporation solution growth technique using methanol as a solvent at room temperature. Formation of the new crystal has been confirmed by single crystal X-ray diffraction (XRD) and NMR spectroscopic techniques. The crystal structure determined by single crystal X-ray diffraction indicates that both the cation and the anion are interlinked to each other by three types of intermolecular hydrogen bonds, namely N(4)-H(4A)···O(7), N(4)-H(4B)···O(5) and N(4)-H(4C)···O(7). The title compound (OTP) crystallizes in monoclinic crystal system with the centrosymmetric space group P21/c. Fourier transform infrared (FT IR) spectral analysis was used to confirm the presence of various functional groups in the grown crystal. The optical properties were analyzed by the UV-Vis-NIR and fluorescence emission studies.

Effect of Lithium Doping on the Properties L-Citrulline Oxalate Monohydrate Nonlinear Optical Crystals

Single crystals of pure and Li+ doped L-citrulline oxalate (LCO) crystals are grown successfully by slow evaporation technique. The effect of lithium doping on crystal properties has been studied. The samples are characterized by X-ray powder diffraction, TGA, FTIR, Raman and UV-Vis spectroscopic techniques. The presence of lithium in Li+ doped LCO crystals is estimated using AES. The thermal stability and the optical transparency region are found to be enhanced for the doped samples. The second harmonic generation efficiency of the doped crystal has improved considerably compared to pure L-citrulline oxalate. Lithium doping can hence be considered as a simple and advantageous technique to improve the thermal, optical and non linear optical (NLO) properties of the LCO single crystals.

Synthesis, Crystal Growth and Characterization of Organic NLO Material: M-Nitroacetanilide

Single crystals of m-Nitroacetanilide (mNAa) were successfully grown by slow evaporation method at a constant temperature 40°C from methanol solution. The solubility studies for mNAa were estimated. The cell dimensions were obtained by single crystal X-ray diffraction (XRD) study. The functional groups have been confirmed using Fourier transform infrared (FTIR) analysis. The placement of protons was identified from Nuclear Magnetic Resonance Spectroscopy (NMR) spectral analysis. UV-visible and fluorescence spectral analyses were carried out for the grown crystals. Thermo gravimetric analysis and differential thermal analysis were carried out to determine the thermal properties of the as grown crystal. The Second Harmonic Generation (SHG) efficiency of mNAa was also determined.

Crystal and Molecular Structure of 4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile

The crystal structure of potential active 4-benzoyl-1,5-diphenyl-1H*-pyrazole-3-carbonitrile (C23H15N3O) (I) has been determined from single crystal X-ray diffraction data. Also IR, Uv-vis and NMR spectral data were determined. The title compound crystallizes in the monoclinic space group P* 21/c, with a* = 9.3167(2), b* = 20.6677(3), c* = 10.6143(3) ?, β* = 112.665(3)°, V* = 1886.00(8) ?3, Dcalc* = 1.23g cm-3, Z* = 4. In the structure, intermolecular H*-bonds lead to the formation of a centrosymmetric dimmer of the molecule. Furthermore, the compound has a wide transmission window (300 to 1100 nm) with a transparency of nearly 100% and the UV cut-off wavelength occurs at 242 nm.

Synthesis, characterization, spectroscopic and crystallographic investigation of Cobalt(Ⅲ) schiff base complex with two perpendicular diamine coumarin ligands

New transition metal complex of Cobalt(III) of the ligand (E)-3-(1-(2-aminoethylimino)ethyl)-4-hydroxy-2H-chromen-2-one, derived from condensation of ethylene diamine with 3-acetyl-4-hydroxy-chromene-2-one have been synthesized by reaction of cobalt(III) salt and the ligand, in amounts equal to metal-ligand molar ratio of 1:2. Both the Schiff base and the complex of Co(III) were characterized by IR, UV-Vis, 1H NMR- and 13C NMR-spectroscopy techniques. Single crystal X-ray diffraction investigation, at low temperature T = 120 K, shows that the cobalt complex is triclinic P-1, a = 10.426(5) ?, b = 11.3234(2) ?, c = 15.729(5) ?, α(°) = 70.102(4), β(°) = 86.049(4), γ(°) = 82.497(4), Z = 2, and its structure consists of isolated [Co(III)(C13H13N2O3)2]+ complex cations with distorted octahedral geometry, ClO-4 counter anions, acetone solvent and water molecules. The crystal cohesion is stabilized by hydrogen bonds between ligands and water molecules, and ionic interactions between complex cations and counter anions.

SIMULATION OF BACK-REFLECTED PSEUDO-KOSSEL PATTERNS OF CRYSTAL DIFFRACTION

The method of studying crystals using divergent X-ray beams emitted by a point source is known as the divergent beam method. If the X-ray source is inside a crystal and the characteristic radiation is emitted by the crystal itself, it is called the Kossel method. If the source is outside the crystal and the divergent

CHANGE OF STRUCTURAL CHARACTERISTICS IN IODINE INTERCALATED Bi-Sr-Ca-Cu-O SINGLE CRYSTAL

Ⅰ. INTRODUCTIONX. D. Xiang et al. have reported the preliminary structural characteristics of the iodine intercalated Bi_2Sr_2Ca_1Cu_2O_y high T_c superconductors. The cell dimension along c direction is expanded from 30.80 to 37.78 after iodine is intercalated. They suggested that an iodinelayer addition with 3.5 thickness is inserted into the host crystal perpendicular to c direction. The transition temperature of the host superconductor is ranged from 82 to 90 K.

High infrared transmittance CdS single crystal grown by physical vapor transport

Φ55×15 mm~2 CdS bulk single crystal with high infrared transmittance was grown by physical vapor transport. The single crystal has a consistent structure from top to bottom, which was confirmed by X-ray diffraction. The(002) full-width at half-maximum of the X-ray diffraction was measured to be 60.00 arcsec, indicating a good quality of the structure. Hall mobility, specific resistivity, and carrier concentration for the top and bottom of the crystal were observed as well. Transmittance for the CdS single crystal was measured to be higher than 70% from 2.5 to 4.5 μm, making the single crystal an important candidate for infrared window materials. Furthermore,the absorption mechanism of the CdS single crystal was analyzed.

化合物[Sr_2(C_(30)H_(30)N_(20)O_(10))(H_2O)_4Cl]Cl·[C_6H_4(OH)_2]_2·6H_2O的合成和晶体结构(英文)

合成了瓜环与氯化锶及间苯二酚形成的化合物,其结构为单晶X-射线分析方法所确定。晶体属于正交晶系,空间群为P2(1)2(1)2,其中a=15.658(3),b=11.522(2),c=15.031(3),Mr=1481.28,V=2711.6(8)3,Z=4,Dc=1.814 g/cm3,μ=2.172,F(000)=1520,R=0.0627,wR=0.1710。在此化合物的结构中,主体分子瓜环的空腔内包有一个氯阴离子.

化合物[(C_(36)H_(36)N_(24)O_(12))ErNa(NO_3)Cl(H_2O)_4]·(NO_3)_2·5H_2O的合成和晶体结构

本文合成了化合物[(C36H36N24O12)ErNa(NO3)Cl(H2O)4]·(NO3)2·5H2O,利用X射线衍射法测定了单晶结构。晶体属正交晶系,空间群为Pna2(1),a=31.969(5),b=14.828(2),c=11.768(2),V=5578.5(2)3,Z=3,F(000)=2352,R1=0.0600,wR2=0.1719。