Indexing Non-merohedrally Twinned Crystals by Bruker'sAPEX2 and Agilent's CrysAlis~(PRO), an Example of a Crystal Structure That Can Be Refined through Either the PLATONRoute or the ‘HKLF 5' Route,and, Simultaneous Data Collection of Two Crystals in a Tw

The first part of this report describes the data reduction of non-merohedrally twinned crystals measured on Bruker and Agilent area-detector diffractometers. The image frames of methyl-2-aminopyrazine-3-carboxylate were processed with APEX2 to furnish a set of overlapping diffraction indices that were used for solution and refinement. CrysAlisPRO was used for processing the frames of bis(diethyldicarbamato)nickel, which exists in monoclinic and tetragonal polymorphs, and in untwinned and twinned forms. In the second part, the crystal structure of [(3-formyl-4- hydroxyphenyl)methyl]triphenylphosphanium chloride was refined through the ‘HKLF 5'(based on a combined set of diffraction indices) and PLATON(based on one set of diffraction indices) routes to give identical outcomes because the amount of overlap of the twin domains is small. For the third part, in a proof-of-concept investigation, the diffraction pattern of untwinned and twinned 4-{(E)-(4-aminophenyl)diazenyl]phenylamine was recorded simultaneously in one run; the three domains could be indexed and the crystal structure satisfactorily refined. The refinement was identical to those derived from independent measurements; the crystal structure features two independent centrosymmetric molecules, one of which is ordered and the other whole-molecule-disordered. This two-in-one run opens up the possibility that two or more crystals having different atomic compositions can be measured simultaneously if their reciprocal lattices do not overlap significantly.     

以邻菲咯啉衍生物及1，3-间苯二甲酸为配体的一维链状Cd(Ⅱ)配位聚合物的合成及结构

在水热条件下,我们利用邻菲咯啉衍生物配体(L=2-(3-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline)和1,3-间苯二甲酸(1,3-H2BDC)反应得到了一维配位聚合物[Cd2(L)2(1,3-BDC)2]n,并对该化合物进行了元素分析、红外和单晶X-射线表征。该化合物属于三斜晶系,空间群Pī,晶胞参数a=1.080 8(4)nm,b=1.149 5(4)nm,c=1.924 8(7)nm,α=106.482(5)°,β=99.436(6)°,γ=93.093(6)°,V=2 249.2(14)nm3,Z=4,C27H15CdFN4O4,Mr=590.83,Dc=1.745 g.cm-3,F(000)=1 176,μ(Mo Kα)=1.024 mm-1,R=0.044 5和wR=0.111 7。该化合物为一维链状结构,链与链之间又进一步地通过CH-π相互作用形成二维层状超分子结构。     

An approach to analysis of single pier based on the variational principle in multi-layered soil

In this study, a variational approach to the settlement analysis of an axially loaded pier embedded in a multi-layered soil profile is presented. In this method, the soil profile and the embedded pier are divided into a number of sub-layers according to the actual number of soil layers observed in the field. The displacement shape function of each soil layer is given as a product of an exponential equation along the pier depth and the Bessel's solution in the radial direction. The displacement relationship among the layers can be derived through the transformation matrices. One of the major features of this method is that the total number of pier elements is the same as that of soil sub-layers. All the field components, such as the displacement, stress, and strain in the soil, can be calculated by closed-form solutions except that the only unknown variable is the value β which can be determined by iteration techniques. Comparisons were made with the results of finite element analysis and the field observation in pile-loaded tests.     

Hyperon production in pp collisions

We report on a study of the proton induced hyperon production reactions. We discuss the theoretical efforts made towards understanding the existing data and the uncertainties involved in the calculations. Our recent calculations of the missing mass spectra for the pp → K ⁺ Λp reaction which involve a proper coupled channel treatment of the final state Λp interaction are presented. Significant differences in the results using different models of the hyperon-nucleon interaction are found.     

Theory of repulsive charged colloids in slit-pores

Using classical density functional theory (DFT) we analyze the structure of the density profiles and solvation pressures of negatively charged colloids confined in slit pores. The considered model, which was already successfully employed to study a real colloidal (silica) suspension [S. H. L. Klapp et al., Phys. Rev. Lett. 100, 118303 (2008)], involves only the macroions which interact via the effective Derjaguin-Landau-Verwey-Overbeek (DLVO) potential supplemented by a hard core interaction. The solvent enters implicitly via the screening length of the DLVO interaction. The free energy functional describing the colloidal suspension consists of a hard sphere contribution obtained from fundamental measure theory and a long range contribution which is treated using two types of approximations. One of them is the mean field approximation (MFA) and the remaining is based on Rosenfeld's perturbative method for constructing the Helmholtz energy functional. These theoretical calculations are carried out at different bulk densities and wall separations to compare finally to grand canonical Monte Carlo simulations. We also consider the impact of charged walls. Our results show that the perturbative DFT method yields generally qualitatively consistent and, for some systems, also quantitatively reliable results. In MFA, on the other hand, the neglect of charge-induced correlations leads to a breakdown of this approach in a broad range of densities.     

正反馈选模和调Q技术

把一个由GaAs光电导开关和激光腔中的普克尔盒组成的正反馈回路,用于YAG激光器中,选单纵模和调Q,获得了稳定可靠的单纵模调Q脉冲.     

Parameter Estimation for Observed Diffusions in Manifolds

Following the procedure described by Elworthy (1982) and Ikeda& Watanabe (1981) we construct the solution of stochasticdifferential equations (SDEs) in manifolds. We take such SDEsto describe parametrized completely observed stochastic systemsand manifold-valued state processes. The likelihood functionfor the system parameter is computed by two methods: the firstapplies to the case of parallelizable manifolds; the secondapplies to the general case, here the solution of the systemSDE is constructed in the orthonormal frame bundle of the manifold.Two examples are given.     

Space Group of Aquaimidazolemaleatozinc, [(H2O)(C3H4N2)(O2CCH=CHCO2Zn)]n

The space group of [(H2O)(C3H4N2)(O2CCH=CHCO2Zn)]n, which was originally described in the acentric Pc space group (Liu et al., Chin. J. Struct. Chem. 2004, 23, 160～163), is re-described in the centric P21/c space group.The crystal structure of (H2O)(C3H4N2)O2C-CH=CHCO2Zn was refined in the acentric Pc space group on 266 variables to R = 0.037 for the 1926 of the 2067 obeying the I > 2σ criterion[1]. The structure is better described in the centric P21/c space group (Table 1) as the two indepen-dent formula units are related by a center of symmetry. The 21 screw axis is must be pre-sent, as noted from the systematically absent 0k0 (k = 2n + 1) reflections in the 3302 reflections that were simulated[2, 3] from the published cell dimensions and atomic coordinates. Crystallo-graphica[4] estimates the hemisphere of reflections to be 3302, so that only a little more than the minimum monoclinic data must have been collec-ted in the study. A revision from Pc to P21/c is not particularly common[5] as the P21/c space group is uniquely determined from systematic absences. The polymeric chain propagates linearly along the c-axis of the unit cell (Fig. 1).     

On the Crystal Structure of [Cu(OH)_2(H_2O)_2(4-C_5H_4NCOOH)_2]

In their report of the crystal structure of the compound claimed to be [Cu(OH)2(H2O)2(4- C5H4NCOOH)2], the authors did not give any experimental details on the location and refinement of the water and hydroxyl hydrogen atoms[1]; they had assumed the presence of the carboxylic -CO2H unit on the basis of the infrared stretching frequency at 1700 cm-1 that is only of medium intensity. The cell constants for the compound are, in fact, identical, with those documented for tetraaquabis(isonicot…