Crystal Structure of Complex 1,4,7,10,13-Pentaoxacyclohexadecane-14,16-Dione with Sodium Thiocyanate

The 1,4,7,10,13-pentaoxacyclohexadecane-14,16-dione complex (L) with sodium thiocyanate NaNCS · C₁₁H₁₈O₇(I) was synthesized and studied using X-ray diffraction analysis: space group P2₁2₁2₁, a = 9.519 Å, b = 9.545 Å, c = 17.974 Å, Z = 4. Structure I was solved by the direct method and refined by the least squares method in full-matrix anisotropic approximation to R = 0.051 for all 2690 measured independent reflections (CAD4 autodiffractometer, MoK ). The crystal of complex I consists of infinite (along the y axis) polymeric chains formed by [NaL(NCS)] monomeric complexes of the guest–host type. The coordination polyhedron of the Na⁺ cation (coordination number 7) is a distorted pentagonal bipyramid with five ether oxygen atoms of the L ligand in its base and the N atom of the SCN ligand and the carbonyl oxygen atom of the neighboring L ligand on its vertices. In I, the L ligand has crownlike form with a rough mirror symmetry plane passing through its O(7) and C(15) atoms, Na⁺ cation, and N atom of the SCN ligand.     

The 1,4,7,10,13-Pentaoxacyclohexadecane-14,16-Dione Complex with Potassium Thiocyanate: Crystal Structure

The complex of 1,4,7,10,13-pentaoxacyclohexadecane-14,16-dione (L) with potassium thiocyanate, C₁₁H₁₈O₇· KNCS (I), is prepared and characterized by X-ray diffraction analysis: space group C2/c, a = 26.810 Å, b = 7.834 Å, c = 20.504 Å, = 129.19°, Z = 8. The crystal structure is solved by the direct method and refined anisotropically by the full-matrix least-squares method to R = 0.038 for all 2929 unique measured reflections (CAD4 automated diffractometer, MoK ). Structure I is built of [KL(NCS)] monomers of the host–guest type, which are united into [K₂L₂(NCS)₂] dimers containing four-membered KNKN cycles. In the crystal, the dimers are united into infinite polymeric double chains (along the b axis) by K···O=C outer bonds. The K⁺ cation (CN 8) does not lie in the plane of the L crown ligand but is located above it. The coordination polyhedron of the K⁺ cation is irregular; its vertices are occupied by five ether O atoms of one L ligand, two N atoms of two SCN ligands, and one carbonyl O atom of the adjacent L ligand.     

Synthesis,Crystal Structure and Photoluminescence of a Dinuclear Cuprous Complex with Thiocyanate Bridges

A cuprous dinuclear copper complex [PPh_2PAr_2Cu(μ-SCN)_2CuPPh_2PAr_2](1,PPh_2PAr_2 =(1-bis(2-methylphenyl)-phosphine-2-diphenylphosphino)benzene) was synthesized from the reaction of Cu SCN and PPh_2PAr_2 in CH_3CN at room temperature. The compound was characterized by Elemental Analysis,NMR,UV-Vis and X-ray single-crystal structure analysis. It crystallizes in triclinic,space group P1 with a = 10.225(2),b = 11.360(2),c = 13.420(3) ?,α = 95.81(3),β = 93.45(3),γ = 113.78(3)°,V = 1410.4(5) ?~3,Z = 1,Mr = 1192.21,Dc = 1.404 g/cm~3,F(000) = 616,μ = 3.029 mm~(–1),GOOF = 1.052,the final R = 0.0359,and w R = 0.0964 for 4878 observed reflections with I 2σ(I). The Cu(I) atoms in the complex are four-coordinated and adopt a tetrahedral coordination geometry. The copper centers in the molecular structure are bridged by two thiocyanate anions and each Cu(I) is chelated further terminally by a PPh_2PAr_2 ligand. The [Cu(μ-SCN)_2Cu] cores have essential planar configurations. In the solid state,the complex exhibits blue photoluminescence with emission peaks λ_(max)= 478 nm(1),lifetimes 4.7 μs and quantum yields(ф = 0.43) at room temperature. The studies of varied temperature emission spectra and decay behaviours of the complex indicate that it displays thermally activated delayed fluorescence at room temperature. The results of the experimental and DFT calculations suggest that the emission in the solid state originates from the ~(1,3)MLCT excited states.     

二苯并18－冠－6铵与硫氰酸银配合物的晶体结构

标题化合物［（ＮＨ_４）（ＤＢ１８Ｃ６）］_２［Ａｇ（ＳＣＮ）_２］_２其晶体属三斜晶系，空间群为Ｐ１。晶胞参数：ａ＝１４．００３（２），ｂ＝１４．４６１（３），ｃ＝１４．８８７（２），ａ＝６６．５１（２），β＝６６．７０（１），γ＝７６．０９（２）°，Ｖ＝２５２７．１３　３，Ｍ_ｒ＝１２０５．０，Ｚ＝２，Ｄ_ｘ＝１．５８ｇ／ｃｍ~３，μ＝９．８８ｃｍ~（－１）。偏差因子Ｒ_ｗ＝０．０８１，独立可观测点数［Ｉ＞３σ（Ｉ）］为３３５１个，在配合物分子中，二苯并１８－冠－６与ＮＨ４~＋形成配阳离子，Ａｇ~＋与硫氰酸根形成配阴离子，二者以静电力形成配合物。银原子被两个ＳＣＮ~－的Ｓ原子桥联和硫氰酸根上的硫，氮杂配，使整个分子形成一条高分子长链。     

二苯并18－冠－6铵与硫氰酸银配合物的晶体结构

标题化合物［（ＮＨ_４）（ＤＢ１８Ｃ６）］_２［Ａｇ（ＳＣＮ）_２］_２其晶体属三斜晶系，空间群为Ｐ１。晶胞参数：ａ＝１４．００３（２），ｂ＝１４．４６１（３），ｃ＝１４．８８７（２），ａ＝６６．５１（２），β＝６６．７０（１），γ＝７６．０９（２）°，Ｖ＝２５２７．１３　３，Ｍ_ｒ＝１２０５．０，Ｚ＝２，Ｄ_ｘ＝１．５８ｇ／ｃｍ~３，μ＝９．８８ｃｍ~（－１）。偏差因子Ｒ_ｗ＝０．０８１，独立可观测点数［Ｉ＞３σ（Ｉ）］为３３５１个，在配合物分子中，二苯并１８－冠－６与ＮＨ４~＋形成配阳离子，Ａｇ~＋与硫氰酸根形成配阴离子，二者以静电力形成配合物。银原子被两个ＳＣＮ~－的Ｓ原子桥联和硫氰酸根上的硫，氮杂配，使整个分子形成一条高分子长链。     

2,3-吡啶二酸钙配合物的合成及其晶体结构与荧光性质

2,3-吡啶二酸( H2pdc)与CaCO3反应制得配合物[Ca2pdc2 (H2O)8] (1),其结构经IR,元素分析及X-射线单晶衍射表征.1属三斜晶系,空间群P-1,晶胞参数a=7.880 8(2)(A),b=10.163 5(3)(A),c=13.7457(4)(A),α=80.427(2)°,β=87.855(2)°,γ=88.563(2)°,V=1 084.69(5)(A)3,Mr=554.50,Dc=1.698 g·cm-3,F(000) =288,μ=0.611 mm-1,Z=2,R=0.029 6,wR=0.085 0.1为之字形一维链结构,Ca(Ⅱ)中心采取七配位扭曲的五角双锥几何构型,配体pdc2 -作为μ2-桥连结2个Ca(Ⅱ)形成一维链,通过O -H----O氢键将一维链连结在一起形成二维层,进一步通过O -H----O氢键将二维层结合在一起形成三维结构.研究了1的荧光性能,结果表明,在326 nm激发波长激发下,1的最大发射峰位于402 nm.     

Crystal Structure of the Complex of 1,2-Bis[2-(o-hydroxyphenoxy)ethoxy]ethane with Ammonium Thiocyanate

The complex of the podand 1'2-bis[2-(o-hydroxyphenoxy)ethoxy]ethane (L) with ammoniumthiocyanate, [NH₄(SCN)L], was prepared, studied by single crystal X-ray diffraction. This is a host-guestcomplex; in its molecule the podand L is wrapped around the NH ₄ ⁺ cation, which forms hydrogen bondswith all the six oxygen atoms of the podand and one hydrogen bond with the sulfur atom of the SCN^- anion. The geometric parameters (bond lengths, bond angles, torsion angles, etc.) of the molecule of [NH₄(SCN)L] and packing of the molecules in the crystal were determined. The molecules are linked into infinite polymeric chains by intermolecular hydrogen bonds O-H···NCS.     

联苯甲酰双缩氨基脲硫氰酸根硝酸根混合阴离子配位钕(Ⅲ)配合物的合成与结构

合成了联苯甲酰双缩氨基脲硫氰酸根、硝酸根混合配位的钕(Ⅲ)配合物。在此配合物中只有1个链状配体,另有2个硫氰酸根、1个硝酸根和1个水分子参与配位。总配位数是9。晶体结构分析表明,该配合物晶体属三斜晶系,P空间群。晶胞参数a=10。866(2),b=13.687(3),c=15.433(3),α=98.75(4)°,β=107.64(5)°,γ=112.14(5)°。最终偏差因子R=0.075。用INDO方法计算结果表明:NCS对Nd(Ⅲ)的配位比=C基对Nd(Ⅲ)的配位强。     

Synthesis and Crystal Structure of an Mn(II) Complex with Benzoylacetone

The complex (benzoato)benzoylacetonato(bipyridine)Mn(II) has been prepared and its crystal structure determined by X-ray diffraction methods. Benzoic acid, benzoylacetone (bzac) and 2,2'-bipyridine all chelate to Mn(II) to form a six coordinate complex. As bond angles around the Mn(II) atom greatly deviate from those expected for an octahedron, the coordination geometry may be described as distorted pyramidal with a bidentate carboxyl group occupying the apex of the pyramid. Although the Mn atom deviates by 0.550 Å from the enol ring plane of bzac, Mn-O distances [2.105(2) and 2.098(2) Å] are normal. This suggests the existence of electrostatic interactions between Mn(II) and the bzac ligand.     

Synthesis, Crystal Structure and NLO Properties of a Novel Ruthenium(II) Complex with Unusual Coordination Mode

A new Schiff base 4-[N-hydroxyethyl-N-(methyl)amino]benzaldehyde S-methyl dithiocarbazate (HL, where H is a dissociable proton) and the ruthenium complex [Ru(bpy)₂L]PF₆ (bpy = 2,2′-bipyridine) have been synthesized. The structural determinations of the ligand and its ruthenium complex, by X-ray crystallography, show that the ligand is coordinated as a monoanionic bidentate N, S-donor, forming a four-member chelate ring with a bite angle of 65.91°. The complex shows intense MLCT transitions in the visible region. Fluorescent and electrochemical properties have been also studied. The complex in DMF solution exhibited a strong two-photon absorption (t.p.a.) at 532 nm nanosecond laser pulses. The t.p.a. coefficient β, t.p.a. cross-section σ and the third-order optical nonlinearity χ⁽³⁾ of the complex and the ligand have been determined by the Z-scan technique.     

Formation of New Unusual Cadmium Polymer with Bridging Thiocyanate Ions

Russian Journal of Coordination Chemistry - The reaction of cadmium thiocyanate with 2-(methylamino)pyridine (2-Map) in an ethyl alcohol solution gave a new unusual coordination polymer...     

Crystal and Molecular Structure of an Inclusion Complex of p-tert-Butylcalix[6]arene with Toluene

ＩｎｔｒｏｄｕｃｔｉｏｎＩｎｔｈｅｐａｓｔｆｅｗｙｅａｒｓ，ｔｈｅｃａｌｉｘａｒｅｎｅｓｈａｖｅｐａｒｔｉｃｕｌａｒｌｙａｔｒａｃｔｅｄａｔｅｎｔｉｏｎｆｒｏｍｒｅｓｅａｒｃｈｅｒｓｗｈｏｈａｖｅｂｅｅｎｗｏｒｋｉｎｇｏｎｈｏｓｔ－ｇｕｅｓｔｃｏｍｐ...     

环乙烷中牛胰蛋白酶与正戊胺复合物的晶体结构

丝氨酸蛋白酶是有机溶媒中研究酶促反应的主要对象之一。其中的胰蛋白酶在 生物体内有重要的作用，对其抑制剂如苯甲脒衍生物的研究可应用于治疗很多疾病 。在水溶液中包括正太胺在内的开链脂肪胺类小分子对胰蛋白酶的抑制能力有限， 不能生成复合物。我们对浸泡在含有正戊胺的环已烷中的β-牛胰蛋白酶的晶体结 构进行了测定，分辨率为0.2 nm，并与水相中同样处理的晶体作了比较。结果表明 ，正戊胺于环已烷中和β-牛胰蛋白酶有强结合作用，一个戊胺分子结合到酶活性 中心；另一个结合在β-牛胰蛋白酶的表面，与也被结合的硫酸根形成氢键。此X射 线蛋白质晶体结构分析提供了一个例子，在有机溶剂中可用弱抑制剂的探针小分子 研究其和蛋白的结合情况，以及描绘蛋白质表面的结合位点。这些研究可以为搜索 弱抑制剂提供有用的结构信息。     

Synthesis and Crystal Structure of Rare Earth Complex withCiprofloxacin

Ciprofloxacin(LH)wasconsideredthebestofthequinolone-groupantibacterials]ofthethirdgeneration,butlowsolubilityandbioavailabilitywereitsshortcomings.Rareearthcompoundscanperformthefunctionofantibacterialandanti-inflammation2-5.Thisthesisintendstocombineciprofloxacinwithrareearthmetalionwiththeaimtoimprovetheantibacterialactivity.PreparationPyridinewasslowlyaddedtoasolutionofciprofloxacinhydrochloride(l.5mmol)inImole/LHCI(15ml)untilciprofloxacinwasentirelydissolved(SolutionA).A4mlaqueoussolut…     

Synthesis and Crystal Structure of a Cadmium Complex with Isonicotinate

The cadmium(II) complex, [Cd(iso) 2 (H 2 O) 4 ] (where iso is the anion of isonicotinic acid), has been synthesized and characterized by element analysis, thermal analysis and IR spectroscopy. An X-ray crystal structure reveals that the cadmium ion is trans -octahedral with two pyridyl nitrogens and two aqua oxygens in equational positions and two aqua oxygens in axial positions. The complex forms a three-dimensional network through intermolecular hydrogen bonds.