CRYSTAL STRUCTURE AND SHG EFFECT OF COMPLEX [Zn(POM)_2Br_2]

[Zn(POM)_2Br_2](POM is 3-Methyl-4-Nitropyridine-1-Oxide),C_(12)H_(12)Br_2N_4O_6Zn, Mr=533.44,triclinic,P1,a=11.450(3),b=13.027(2),c=6.605(1),α=101.25(1),β=96.96(2), γ=108.06(2)°,V=901.2(4)~3,Z=2,D_c=1.97g·cm^(-3),(MoK_α)=0.71069,F(000)=520, μ=58.21cm^(-1),final R=0.040 for 2192 observed reflections,T=296K.The compound is a mononuclear complex,containing a tetrahedrally coordinated zinc atom.

Crystal Structure of (γ-CH_3C_5H_4N)_2Zn(S_2C_2(CN)_2)and the Second Harmonic Effect

The title compound (γ-CH3C5H4N)2Zn(S2C2 (CN )2 ) crystallizes in theorthorhombic system, space group C2221, with a= 10. 069 (2), b= 14. 629 (4), c=11. 923(4) A, V= 1756. 2(3) A3, Dc= 1. 48g/cm3, Z=4, Mr= 391.81. λ(MoKa)= 0. 71069 A, μ= 16. 6 cm--l, F(000) = 800, final R= 0. 055 and Rw= 0. 066 for.1481 observed reflections with I≥3σ(I). In the (γ-CH3C5H4N)2Zn(S2C2(CN)2 ) complex, Zn2+ is coordinated by two nitrogen atoms from two 4--methylpyridine ligands andtwo sulfur atoms from maleonitriledithiol ligand. The powder tests show a frequencydoubling effect 2. 4 times as great as KH2PO4, which is in consistency with theoreticalcalculations

Spectroscopy Study on Crystal Structure of Ce(NO_3)_3(phen)_2 and Interactions of Ce(NO_3)_3(phen)_2 with DNA

The absorption, fluorescence and Raman spectra of Ce(NO3)(3)(phen)(2) complex were assigned and the crystal structure of the complex was studied. Meanwhile the interactions between Cc (NO3)(3) (phen)(2) and DNA were studied by spectrum methods. As DNA was added, it is found that both the UV absorption bands of Ce(NO3)(3)(phen)(2) and the SERS bands of Ce(NO3)(3)(phen)(2) weaken evidently, while the fluorescence intensity of Ce(NO3)(3)(phen)(2) enhance dramatically. The complex compete against EB on the reaction with DNA. It is indicated by this spectrum methods that there are strong interactions between Ce(NO3)(3)(phen)(2) and DNA, and the bond mode is intercalation. The bond constant of the complex with DNA is determined to be 1.7 x 10(5).

Crystal Structures and Spectroscopy of Anti-2,4-bis(3-R-phenyl)pentane-2,4-diols (R = Me, SMe)

Two anti-2,4-bis（3-R-phenyl）pentane-2,4-diols （1, R = Me; 2, R = SMe） have been synthesized and were characterized by X-ray diffraction, IR and UV spectra. X-ray diffractions indicate that intra- and intermolecular hydrogen bonding interactions form one-dimensional （ID） ribbons. The adjacent infinite I D ribbons result in 3D supramolecular structures. The dihedral angles between every two benzene rings in the two diols are 31.61（12） and 31.80（7）°, respectively. UV absorption spectra of the title compounds were recorded in MeOH, C2H5OH, CH3CN, n-BuOH and cyclohexane solvents with different dielectric constants.

Crystal Structure and Properties of a Sodium Terbium Borate Na_(2.67)Tb_(2.11)B_3O_9

A new nonlinear optical crystal of sodium terbium borate （Na2.67Tb2.11B3O9, Mr = 573.14） was synthesized by solid reaction method. The colorless transparent single crystals were grown from the high temperature solution by employing NaBO2 as flux. The structure was deter- mined by single-crystal X-ray diffraction method. The compound crystallizes in the orthorhombic system, space group Amm2 with a = 5.0744（10）, b = 10.990（2）, c = 6.9078（14） A, V = 385.24（13） A3, Dc = 4.941 g/cm3, F（000） = 250, Z = 2, μ= 9.205 mm-1, the final R = 0.0253 and wR = 0.0610. Its three-dimensional network structure is constructed from isolated BO33-, Na（1）O8, Na（2）O6, Na（3）O6 and Tb（1）O9 polyhedra. Variable-temperature magnetic susceptibility measurements show the compound is paramagnetic （μj = 7.04 μb）. The intensity of the second harmonic generation of Na2.67Tb2.11B3O9 is 2.5 times that of KDP.

Molecular and Crystal Structure of 1-(4-Chlorophenyl)-3-(2-nitrophenyl)-1-triazene

The title compound, 1 (4 chlorophenyl) 3 (2 nitrophenyl) 1 triazene (C 12 \|H 9ClN 4O 2, M r =276.68) crystallized in the orthorhombic system,space group Pbca (#15), with a=7.040(1), b=13.520(2), c=26.253(3), V=2498.8(6) 3, D c =1.471g/cm 3, Z=8, μ (Mo Kα )=0.309mm -1 , F (000)=1136. The final R and wR are 0.0345 and 0\^0608 for 2428 observed reflections ( I>2σ(I) ), respectively. The title molecule has trans geometry about the central triazenyl linkage. The dihedral angle between the two phenyl rings is 5.5(2)° and the twist angle for the nitro group is 6.9(2)°. The whole molecule is almost coplanar, which results mainly from the intramolecular hydrogen bonds and the resonance effect in the middle of the skeleton. In the crystal structure, the inversion centre related molecules are packed anti parallely into mixed stacks through π…π interactions along [100] direction, and the interstack forces are mainly the hydrogen bonds and van der Waals interactions.

Crystal Structures of Two Compounds from a Rapid and One-pot Synthesis Method

Compounds 1 （C17H22N2,Mr =254.37） and 2 （C13H16N2,Mr=200.28） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction.Crystal 1 belongs to triclinic,space group P（1） with a =6.524（2）,b =8.987（3）,c =12.746（5） A,α =95.220（7）,β =90.055（6）,γ =104.431（6）°,V =720.5（4） A^3,Z =2,Dc =1.173 g/cm^3,μ（MoKα） =0.069 mm1,F（000） =276,R =0.0578 and wR =0.1221 for 1487 observed reflections Ⅰ 〉 2o（Ⅰ）.Crystal 2 is of tetragonal system,space group Ⅰ41/a with a =20.763（10）,b =20.763（10）,c =11.427（6） A,V=4926（4） A3,Z =16,Dc =1.080 g/cm^3,μ（MoKα） =0.065 mm-1,F（000） =1728,R =0.0581 and wR =0.1288 for 1408 observed reflections with Ⅰ 〉 2σ（Ⅰ）.Although the two compounds are similar with the same pyrazole and benzene ring units,X-ray analysis reveals that their structures are completely different maybe caused by steric effects.

Synthesis and Crystal Structure of a Rubidium Lanthanum Borate Rb_3La_3(BO_3)_4

The title compound was obtained by the flux method and its structure was determined. It crystallizes in monoclinic, space group P2/c with a = 11.0024（17）, b = 9.2979（14）, c = 14.500（2） A, β = 110.879（2）°, V = 1385.9（4） A^3, Z = 4, Mr= 908.38, F（000） = 1592, p = 19.601 mm^-1, Dc = 4.353 g/cm^3, the final R = 0.0481 and wR = 0.1257 for 2532 observed reflections with I 〉 2σ（I）, The Rb3La3（BO3）4 structure can be viewed as a 3-dimensional scaffold-like framework constructed by La-O polyhedra and BO3 groups. Two Rb＋ ions locate in a channel along the a direction and the rest one in a cavity.

The Structure and Size-effect of Calcium Modified Lead Titanate Nanocrystal,Pb_(0.85)Ca_(0.15)TiO_3

Calcium modified lead titanate nanocrystal material Pb0.85Ca0.15TiO3 was synthesized by means of a solgel method.The changes of crystal structure and grainsize of the samples were investigated under different conditions of heat treatment.the results show that the tetragonal symmetry is reduced and the ferroelectricparaelectric phase transformation temperature is decreased with the reduce of the grainsize of the sample.the critical grainsize for the ferroelectricparaelectric phase transformation at room temperature was calculated.The change regularities of the lattice constant and tetragonality with the grainsize are discussed.

Synergistic effects of crystal structure and oxygen vacancy on Bi2O3 polymorphs:intermediates activation,photocatalytic reaction efficiency,and conversion pathway

This work unraveled the synergistic effects of crystal structure and oxygen vacancy on the photocatalytic activity of Bi2O3 polymorphs at an atomic level for the first time. The artificial oxygen vacancy is introduced into α-Bi2O3 and β-Bi2O3 via a facile method to engineer the band structures and transportation of carriers and redox reaction for highly enhanced photocatalysis. After the optimization, the photocatalytic NO removal ratio on defective β-Bi2O3 was increased from 25.2% to 52.0% under visible light irradiation.On defective a-Bi2O3, the NO removal ratio is just increased from 7.3% to 20.1%. The difference in the activity enhancement is associated with the different structure of crystal phase and oxygen vacancy.The density functional theory(DFT) calculation and experimental results confirm that the oxygen vacancy in a-Bi2O3 and β-Bi2O3 could promote the activation of reactants and intermediate as active centers. The crystal structure and oxygen vacancy could synergistically regulate the electrons transfer pathway. On defective β-Bi2O3 with tunnel structure, the reactants activation and charge transfer were more efficient than that on α-Bi2O3 with zigzag-type configuration because the defect structures on the surface of a-Bi2O3 and β-Bi2O3 were different. Moreover, the in situ FT-IR revealed the mechanisms of photocatalytic NO oxidation. The photocatalytic NO conversion pathway on α-Bi2O3 and β-Bi2O3 can be tuned by the different surface defect structures. This work could provide a novel strategy to regulate the photocatalytic activity and conversion pathway via the synergistic effects of crystal structure and oxygen vacancy.

SECOND HARMONIC EFFECT AND CRYSTAL STRUCTURE OF A NEW NONLINEAR OPTICAL MATERIAL [Cd(POM)_2Br_2]

Ⅰ. INTRODUCTIONA type of organometallic complexes exhibiting potential nonlinear optical properties was advanced by Jiang Minhua et al. in 1984. It has been reported successively by C. C. Frazier, David F. Eaton and T. Wilson since 1987. In order to confirm that the se-

Particle Size and Crystal Phase Effects in Fischer-Tropsch Catalysts

Fischer-Tropsch synthesis （FTS） is an increasingly important approach for producing liquid fuels and chemicals via syngas-that is, synthesis gas, a mixture of carbon monoxide and hydrogen-generated from coal, natural gas, or biomass. In FTS, dispersed transition metal nanoparticles are used to catalyze the reactions underlying the formation of carbon-carbon bonds. Catalytic activity and selectivity are strongly correlated with the electronic and geometric structure of the nanoparticles, which depend on the particle size, morphology, and crystallographic phase of the nanoparticles. In this article, we review recent works dealing with the aspects of bulk and surface sensitivity of the FTS reaction. Understanding the different catalytic behavior in more detail as a function of these parameters may guide the design of more active, selective, and stable FTS catalysts.

Relationship between Structure and SHG Effect of Substituted Thienyl Chalcone

The SHG effects of substituted 3-thienyl chalcone compounds weremeasured. The relationship between structure and effect of substituted 3-thienyl chal-cone derivatives and substituted 2-thienyl chalcone derivatives were discussed. It isshown that their properties of high SHG efficient are similar to each other and the sub-stituted 3-thienyl chalcone molecules are easier to form non-centrosymmetric crystalstructure than substituted 2-thienyl chalcone molecules.

Analysis of the new ternary phase with C_(6)Cr_(23) structure in Mg-Co-B system by Rietveld method and physical properties of its Ni-substituting effect

A new ternary Mg_(1.4)Co_(21.6)B_(6) compound in the Mg-Co-B system was synthesized via a conventional solid-state reaction method and the effect of Ni-substitution on its crystal structure,thermal stability,solid solubility and physical properties were systematically investigated.The crystal structure of the Mg_(1.4)Co_(21.6)B_(6) compound was fully determined by the X-ray diffraction technique with Rietveld refinement method.It is found that Mg_(1.4)Co_(21.6)B_(6) crystallizes in the form of C_(6)Cr_(23) structure type(space group:Fm-3m(No.225),a=10.5617(2)A,Z=4).The results showed that the 4a sites have been occupied completely by Co atoms in present compound which with M_(2-x)Ni_(21+x)B_(6) form belonging to the W_(2)Cr_(21)C_(6)-type.When Mg_(1.4)Co_(21.6)B_(6) is repeatedly sintered at elevated temperatures,it becomes unstable and decomposes into Co3B and Mg.The lattice parameters of the Mg_(1.4)Co_(21.6)B_(6) solid solution alters dramtically with increasing Ni substitution,with no regular trend being observed.The electrical and magnetic performances of the 3.6Mg:3Co:17Ni:6B and 3.6Mg:3Co:18Ni:6B(nominal compositions)samples suggest that both samples are typical ferromagnetic materials.The temperature in the maximum drop of theρ(T)curve decreases as a function of the Ni content.Base on the correlation between the critical temperature and Ni content,a linear fitting equation is obtained and the critical temperature of Mg_(1.4)Co_(21.6)B_(6) calculated utilizing the linear fitting equation.The findings in this work may provide certain reference values for material science on electrical magnetic properties and other references for researching the material further.

Steric Effect Modulating the Structures of Trinuclear Zinc Carboxylate Frameworks

By the reaction of different aromatic dicarboxylic acid with zinc nitrate, three metal-carboxylate frameworks, [Zn3（BDC）3（EtOH）2]（1）, [Zn3（BDC）3（py）2]·2DMF（2）, and [Zn3（NH2-BDC）3（H2O）2]·5DMF（3） which are constructed on the same linear trinuclear Zn3（RCOO）6 secondary building units, have been synthesized and characterized by X-ray diffraction analyses. Structural analyses showed that there are terephthalic acids as ligand linkers to form the hxl topological layer structures for 1 and 2. The introduction of the rigid aromatic ring pyridine in 2 as the terminal co-ligand of Zn3-SBU to instead of the flexible ethanol in 1, will form the layer-pillared supramolecular systems with 2-D crisscross channels, through its π-π stacking interactions. Owing to the steric hindrance of amino groups, 3 was assembled into a three-dimensional porous structure with pcu topology derived from the 2-amino-terephthalic acid as linkers to connect the Zn3-SBUs through a head-to-tail type.

CRYSTAL STRUCTURE DETERMINATION OF 4-ZINC BOVINE INSULIN AT 1.9 (?) RESOLUTION

With the isomorphous difference Fourier method and the restrained least-squares re-finement technique, the crystal structure of 4- zinc bovine insulin in space group R_3 wasdetermined. The final crystallographic residual is 0. 19 at 1. 9A resolution. Based on therefined model, the structural mechanism for prolonged action of 4- zinc insulin is discussed.

A STUDY ON CRYSTAL STRUCTURE AND ANTITUMOR ACTIVITY OF 3, 6-DICHLOROFLUORAN

In stead of fluorescein dibenzene-sulfonate, the title compound (I)was accidentally obtained through the reaction of fluorescein with benzene sulfonyl chloride. The crystal

Size effects on the mixed modes and defect modes for a nano-scale phononic crystal slab

The size-dependent band structure of an Si phononic crystal(PnC)slab with an air hole is studied by utilizing the non-classic wave equations of the nonlocal strain gradient theory(NSGT).The three-dimensional(3D)non-classic wave equations for the anisotropic material are derived according to the differential form of the NSGT.Based on the the general form of partial differential equation modules in COMSOL,a method is proposed to solve the non-classic wave equations.The bands of the in-plane modes and mixed modes are identified.The in-plane size effect and thickness effect on the band structure of the PnC slab are compared.It is found that the thickness effect only acts on the mixed modes.The relative width of the band gap is widened by the thickness effect.The effects of the geometric parameters on the thickness effect of the mixed modes are further studied,and a defect is introduced to the PnC supercell to reveal the influence of the size effects with stiffness-softening and stiffness-hardening on the defect modes.This study paves the way for studying and designing PnC slabs at nano-scale.

Superb creep lives of Ni-based single crystal superalloy through size effects and strengthening heterostructure γ/γ' interfaces

This study presents a design strategy to enhance the high-temperature creep resistance of Ni-based superalloys.This strategy focuses on two principles:(1)minimizing the dimensions ofγ/γ′interfaces andγchannels by reducing the size of theγ′phase;(2)key alloy composition control to strengthen the heterostructureγ/γ′interfaces.This strategy proved very effective by the designed three superalloys'prolonged creep lives.An alloy exhibits ultra-long creep life by 388 h at 1100°C/137 MPa,which runs at the highest level among those alloys without Ru addition.With Ru addition,an alloy that lasted for 748 h with a creep strain of~6%at 1110°C/137 MPa is developed.This study provides a new route of high-temperature creep lives through heterostructure interfacial design with size effects and key alloying elements.

Synthesis and Structural Features of 3,5-Dihydroxy N′-(3-nitrobenzylidene) Benzohydrazide and Its Effect on the Intestinal Smooth Muscle

A new compound,3,5-dihydroxy-N-（3-nitrobenzylidene）benzohydrazide （DNBB） methanol solvate,was synthesized and characterized by single-crystal X-ray diffraction.DNBB crystallizes in a monoclinic system,space group P2 1/c with a=8.387（4）,b=23.237（10）,c=9.133（3）,β=122.10（3）o,Z=4,V=1507.8（12） 3,D c=1.464 g/cm 3,F（000）=696.0,μ=0.116 mm-1,the final R=0.0480 and wR=0.1294.DNBB exhibited low toxicity on Caco-2 cell culture and produced significant inhibitory effect on the contraction of rat jejunal longitudinal smooth muscle （JLSM）.The mechanism of DNBB on JLSM was correlated to the stimulation of α and β adrenergic receptors since α receptor antagonist phentolamine and β receptor antagonist propranolol abolished the inhibitory effects of DNBB on the contraction of JLSM,respectively.