(C_9H_8N)_2[MoO(S_2C_2(CN)_2)_3]·2H_2O的晶体和分子结构

（Ｃ９Ｈ８Ｎ）２［Ｍ０Ｏ（Ｓ２Ｃ２（ＣＮ）２）３］．２Ｈ２Ｏ晶体属于三斜晶系，空间群Ｐ， 晶胞参数：ａ＝ １１．３０５（６），ｂ＝１４．３８４（３），ｃ＝１４．２７８（３）Ａ，ａ＝５６．８６（２），β＝１１４．１１（２），ｙ＝１１１．１２（３） ｐ０ｂｓ＝１．６５４克／厘米３，Ｚ＝２（ρｃａｌｃ＝１．５７６克／厘米３）．晶体结构用Ｐａｔｔｅｒｓｏｎ函数法和Ｆｏｕｒｉｅｓ 合成法解出，经全矩阵最小二乘方精修，偏离因子Ｒ＝０．０４７．结构分析结果说明Ｍｏ原子与三个配 位基的六个硫原子和一个端基氧形成扭歪五角双锥结构．结晶水与［Ｍｏ０（Ｓ２Ｃ２（ＣＮ）２）３］２－络阴 离子和喹啉阳离子之间存在Ｏ－Ｈ…Ｎ和Ｎ－Ｈ…Ｏ氢键。     

五六硝酸根合稀土(Ⅲ)酸2-[2-(3-硝基-4-甲氧基苯基)乙烯基]-1-甲基吡啶配合物的合成及性质研究

合成了通式为（Ｃ１５Ｈ１５Ｎ２Ｏ３）ｘＲＥ（ＮＯ３）ｙ（Ｈ２Ｏ）ｚ（当ＲＥ＝Ｌａ～Ｐｒ时，ｘ＝３，ｙ＝６，ｚ＝０；ＲＥ＝Ｎｄ时，ｘ＝２，ｙ＝５，ｚ＝１；ＲＥ＝Ｓｍ～Ｌｕ，Ｙ时，ｘ＝２，ｙ＝５，ｚ＝０）的一系列１５种标题配合物．通过元素分析，ＩＲ，ＵＶ，１ＨＮＭＲ，ＴＧ－ＤＴＡ，摩尔电导和Ｘ射线粉末衍射分析等对配合物的性质进行了表征．认为可能生成包含一分子水的１１配位钕配合物的原因在于抗衡阳离子的空间效应，使其与络阴离子间的ｖａｎｄｅｒＷａａｌｓ力增强的结果     

铒钇异核谷氨酸配合物的合成及晶体结构

在水溶液中合成了铒钇异核谷氨酸配合物［ＥｒＹ（Ｇｌｕ）２（Ｈ２Ｏ）８］·（ＣｌＯ４）４·２．７５Ｈ２Ｏ的单晶，并用Ｘ射线单晶衍射仪测定了其晶体结构。晶体属单斜晶系，Ｐ２１空间群。晶胞参数：α＝１．１０３９０（１０）ｎｍ，ｂ＝１．６４９３（２）ｎｍ，ｃ＝１．９９８６（３）ｎｍ，β＝１０３．６００（１０）０，Ｖ＝３．５３６７（８）ｎｍ３，Ｚ＝４，Ｄｃ＝２．１４１ｇ／ｃｍ３。最终偏差因子Ｒ＝０．０３１１。配合物为由双核联结成的网状分子。在每个双核结构单元中，２个金属离子被４个谷氨酸的４个羧基桥联，２个谷氨酸的远离氨基的羧基以三齿（螯合配位加上１个氧桥）与中心离子配位；每个中心离子还有４个水分子配位，因此，铒和钇离子的配位数为９，形成三角十四面体型配位多面体     

RE（NO3）3—Ala—H2O三元体系在25℃时的半微量相平衡研究

测定了ＲＥ（ＮＯ３）３－Ａｌａ－Ｈ２Ｏ（ＲＥ＝Ｓｍ，Ｇｄ，Ｅｒ）三元体系在２５℃时的溶解度和饱和溶液折光率，绘制了相应的溶解度图与饱和溶液折光率曲线。各体系的溶解度曲线与折光率曲线均由４支组成分别与ＲＥ（ＮＯ３）３．ｎＨ２Ｏ（ＲＥ＝Ｓｍ，Ｇｄ，ｎ＝６；ＲＥ＝Ｅｒ，ｎ＝５），ＲＥ（Ａｌａ）（ＮＯ３）３．Ｈ２Ｏ，ＲＥ（Ａｌａ）４（ＮＯ３）３．Ｈ２Ｏ和Ａｌａ的晶体相对应。     

(QH)_3[Mo_2O_4(“非汉字符号”)(NCS)_4]H_2O和(QH)_3[Mo_2O_4(CH_3OH)(NCS)_5]的晶体和分子结构

（ＱＨ）３［Ｍｏ２Ｏ４（■）（ＮＣＳ）４］Ｈ２Ｏ（Ⅰ）斜方晶系，空间群Ｐ２１２１２１；晶胞参数 ａ＝１１．１９６（８），ｂ＝１６．５５８（８），ｃ＝２１．８６７（８）Ａ，ｄｍ＝１．６５ｇ／ｃｍ３，ｚ＝４（ｄｃ＝１．６５１ｇ／ｃｍ３）． （ＱＨ）３［Ｍｏ２Ｏ４（ＣＨ３ＯＨ）（ＮＣＳ）５］（Ⅰ）三斜晶系，空间群ＰＴ；晶胞参数ａ＝１０．５９３（３），ｂ＝ １１．２６６（７），ｃ＝１６．７９５（９），α＝１０２．５８（５），β＝９０．４５（５），ｖ＝９５．１８（４）°，ｄｍ＝１．６５ｇ／ｃｍ３， ｚ＝２，（ｄｃ＝１．６５２ｇ／ｃｍ３）。晶体结构用直接法，Ｐａｔｔｅｒｓｏｎ函数法和Ｆｏｕｒｉｅｒ合成法解出，经 全矩阵最小二乘方精修，偏离因子Ｒ（Ⅰ）＝０．０７９和Ｒ（Ⅱ）＝０．０８０。结构分析结果说明（Ⅰ）和（Ⅱ） 与其他双氧桥双核钼（Ｖ）结构类似，由共享二个桥氧的一对扭歪八面体组成。但两个钼原子的配位 环境是不对称的。在两个晶体结构中。桥氧与喹啉氢阳离子都生成Ｏｂ…Ｈ－Ｎ氢键。     

K_(0.5)(NH_4)_(5.5)[MnMo_9O_(32)]6H_2O的合成及其晶体结构

由ＫＭｎＯ４和（ＮＨ４）６Ｍｏ７Ｏ２４４Ｈ２Ｏ合成了标题化合物Ｋ０．５（ＮＨ４）５．５［ＭｎＭｏ９Ｏ３２］６Ｈ２Ｏ，用ｘ－射线测定了晶体结构．该化合物的晶体属三方晶系，空间群Ｒ３２；ａ＝１５．８４６（４），Ｃ＝１２．３９６（３），Ｍｒ＝１６５７．２８，Ｖ＝２６９５．６３，Ｚ＝３，Ｄｃ＝３．８２ｇ／ｃｍ３，μ＝４１．５ｃｍ－１，Ｆ（０００）＝２９６７．对３０２４个可观测衍射［Ｆ０≥３σ（Ｆ０）］最终偏离因子Ｒ＝０．０３７，Ｒｗ＝０．０４３．结构测定表明：Ｍｎ（Ⅳ）与６个氧配位形成键长相同的ＭｎＯ６八面体，它位于［ＭｎＭｏ９Ｏ３２］６－阴离子的中心，而Ｍｏ（Ⅵ）均与氧原子六配位，形成９个畸变的ＭｏＯ６八面体．     

[Na（DB18C6）（H2O）2]2W6O19的合成与晶体结构

有关文献报道了［Ｎａ（ＤＢ１８Ｃ６）ＣＨ３ＯＨ２］２Ｗ６Ｏ１９的合成与晶体结构．本文应用相同的反应物，选用不同的实验条件合成出了另一种新型冠醚多酸超分子配合物，并进行了ｘ四圆衍射测定．该晶体Ｃ４９Ｈ８２Ｗ６Ｎ２Ｎａ２Ｏ４０为四方型，空间群为Ｐｒ／ｍｂｍ，α＝１．７０９５（３）ｎｍ，Ｃ＝２．８２４３（５）ｎｍ，Ｖ＝８．２５４（２）ｎｍ３，Ｚ＝５４，Ｍｒ＝２４８８．３３，Ｄｘ＝２．０３５／ｃｍ３，μ＝９．５１ｃｍ－１，Ｆ（０００）＝４７０４．最后一致性因子为Ｒ＝０．０５４６和Ｒｗ＝０．０６３２．该配合物由［Ｎａ（ＤＢ１８Ｃ６）（Ｈ２Ｏ）２］＋与Ｗ６Ｏ１９通过静电作用而组成     

雷公藤内酯甲和异雷公藤内脂甲共结晶的晶体结构

雷公藤酯甲和异雷公藤酯甲共结晶的晶体结构被直接法测定。晶体的空间群为Ｐ２１２１２１晶胞参数α＝１．２９９（３）ｎｍ，ｂ＝１．５９００（３）ｎｍ，ｃ＝１．１１４３（３）ｎｍ，Ｖｃ＝２．５３３（１）ｎｍ３；Ｚ＝４，Ｄｃ＝１．１９ｇ／ｃｍ３，Ｆ（０００）＝１０００，μ（Ｍｏ－ｋａ）＝０．６９ｃｍ－１用Ⅰ≥３σ（Ⅰ）的１６８１个反射修正结构，最后的Ｒ＝０．０６６．晶体中２种分子是由于Ｃ３－Ｏ３α型和Ｃ３－Ｏ３β型的不同，它们采用统计分布。     

(Bu_4N)_2Mo(mnt)_3的晶体结构

（Ｂｕ４Ｎ）２ＭＯ（ｍｎｔ）３系针状墨绿色晶体，晶胞参数，ａ＝１０．２０８（６）Ａ；ｂ＝１５．８４１（５）Ａ；ｃ＝１８．００３（３）Ａ；α＝８６．６７（２）°；β＝８４．２０（４）°γ＝１０７．７４（４）°，空间群Ｃ＇ｉ－ＰＴ；Ｚ＝２；ρｏｂｓ＝１、２１８，ρｃαｌｃ＝１．２１０克／厘米３．在四园衍射仅上收录 Ⅰ≥１σ（Ⅰ）独立衍射点３０３５个，晶体结构由三维Ｐａｔｔｅｒｓｏｎ函致和电子密度函数解出，经全矩阵最小二乘法精修，偏离因子Ｒ＝０．０８７．结构分析结果表明，晶体结构由Ｍｏ［Ｓ２Ｃ２（ＣＮ２］２－３和［Ｎ（Ｃ４Ｈ９）］４＋构成。阴离子Ｍｏ［Ｓ２Ｃ２（ＣＮ）２］２－３是由三个配位体［Ｓ２Ｃ２（ＣＮ）２］２－中的二个Ｓ原子与Ｍｏ原子螯合，基本上成三棱柱方式配位．     

水热晶化法合成BaHPO4单晶及结构研究

采用水热合成法成功地培养出一种新物相，ＢａＨＰＯ＿４羊晶体。四圆ｘ射线衍射结构测定证明，晶体属于正交晶系，空间群为Ｐｂｎｍ，晶胞参数ａ＝０．４６０５（１），ｂ＝１．４１７５，（３），ｃ＝１．７１８６（９）ｎｍ，晶胞体积Ｖ＝１．１２１９ｎｍ￣３．晶体由ＨＯＰＯ＿３基团和Ｂａ原子构成，结构中含有ＨＯＰＯ＿３基团构成的平行于（００１）方向的链，多组链再形成两组不同取向的片层结构。晶体结构解析的最终偏离因子Ｒ＝０．０６６：加权因子Ｒ＿ｗ＝０．０６６。     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

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