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1.

Abstract  

The synthesis and crystal structure of the title organic charge-transfer salt (TTF)[Pt(mnt)2] (TTF = tetrathiafulvalene; mnt = cis-3,4-dimercapto-2-butenedinitrile) is described. The salt crystallizes in the P-1 space group with a = 7.9174(13) ?, b = 11.1583(18) ?, c = 11.2600(18) ?, α = 107.490(3)°, β = 91.631(3)°, and γ = 94.980(3)°. The stoichiometry between TTF and [Pt(mnt)2] is 1:1. The structure of (TTF)[Pt(mnt)2] consists of alternating stacks of dimerised TTF+ cations and dimerised [Pt(mnt)2] anions, linked together by many kinds of short contacts and hydrogen bonds. Both the dimerised TTF+ cations and dimerised [Pt(mnt)2] anions are arranged in a parallel face-to-face mode.  相似文献   

2.

Abstract  

The synthesis and Crystal structure are given for the bis (N,N,N′,N′-tetramethylethylendiammonium) octaiodo pentachloroantimonate (III) salt. An X-ray investigation has shown that the title compound crystallizes in a monoclinic system, space group P21/m with the following lattice parameters a = 9.786(2) Ǻ, b = 14.024(5) Ǻ, c = 14.336(3) Ǻ, β = 91.35(2)° and Z = 2. The structure was solved from 3085 independent reflections with R 1 = 0.0402 and wR 2 = 0.0952 and refined with 152 parameters. The structure shows a layer arrangement perpendicular to the [(b)\vec] \vec{b} -axis: planes of [SbCl5]2−, I3 and I5 anions alternate with planes of [(CH2)2(NH(CH3)2)2]2+ cations. The [SbCl5]2− square pyramids present an active lone electron pair (LEP) on the Sb atoms and they are interconnected by means of N–H···Cl hydrogen bond originating from [(CH2)2(NH(CH3)2)2]2+ entities. The polyiodides (I3 and I5 ) anions form a planer zigzag polymeric chains via I···I linking interactions. These chains are linked to the [SbCl5]2− anions by a long range contact.  相似文献   

3.
The mononuclear complex [Ni(DACH)2](H2O)2(CH3COO)2 (DACH = 1,4-diazacyclo-heptane) has been synthesized and characterized by IR, UV-Vis, elemental analysis and single crystal X-ray diffraction. The complex crystallizes in monoclinic system, P21/n space group with a=7.500(3) ?, b=8.788(3) ?, c=16.429(6) ?, β=93.395(5)°, D c =1.269 g cm−3, μ=0.930 mm−1, V=1080.9(6) ?3, Z=2. The central NiII atom is in a square-planar coordination geometry formed by four N atoms of two DACH chelated ligands. The notable feature of the title compound resides in the formation of a three-dimensional network through hydrogen bonds between the [Ni(DACH)2]2+ cations, the CH3COO counter anions and the guest water molecules trapped in the crystal lattice.  相似文献   

4.

Abstract  

The title compound 2-(4,5-bis(4-methoxyphenyl)-5H-chromeno[4,3-b]pyridin-2-yl)- phenol (C32H25NO4, Mr = 487.53) was synthesized and crystallized. The crystal belongs to monoclinic, space group P2(1)/c with a = 12.4170 (11), b = 18.313 (2), c = 11.7103 (10) ?, β = 111.569(2)°, V = 2476.4(4) ?3, Mr = 487.53, Z = 4, Dc = 1.308 g/cm3, μ(MoK α ) = 0.086 mm−1, F(000) = 1024, the final R 1 = 0.0632 and wR 2 = 0.1454. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and N(1) form a planar six-membered ring, while the atoms of C(1), C(2), C(6), C(7), C(12) and O(1) form a six-membered ring of envelope conformation.  相似文献   

5.
Abstract  Ozagrel, (E)-3-[4-(1H-Imidiazol-1-ylmethyl)phenyl]-2-propenic acid, crystallizes with phosphoric acid from aqueous solution to give the dihydrogen phosphate salt of ozagrel which crystallizes in the orthorhombic space group P212121 with a = 4.6901(14), b = 8.929(4), c = 34.558(13) ?, V = 1447.2(9) ?3, Z = 4, C13H15N2O6P, M r  = 326.24, D c  = 1.497 g/cm3. In the crystal structure, phosphate anions interact with ozagrel through two kinds of hydrogen bonds forming a 1D hydrogen-bonded chain. Phosphate anions are hydrogen-bonded to each other through supramolecular synthon R33(12) forming a 1D double-chain structure which links ozagrel molecules into a 3D structure. Index Abstract  In crystal structure of the title compound, phosphate anions interact with ozagrel through two kinds of hydrogen bonds forming a 1D hydrogen-bonded chain. Phosphate anions are hydrogen-bonded to each other through supramolecular synthon R33(12) forming a 1D double-chain structure which links ozagrel molecules into a 3D structure.   相似文献   

6.

Abstract  

The new hybrid material, cobalt selenate templated by 1,4-diazabicyclo[2.2.2]octane (abbreviated dabco), has been synthesised by the slow evaporation method at room temperature. Its crystal structure was investigated using single crystal X-ray diffraction data. It crystallises in the monoclinic system (space group P21/c) with the following unit-cell parameters: a = 12.9169(2) ?, b = 11.9101(2) ?, c = 12.4951(2) ?, β = 108.484(1)°, V = 1823.10(5) ?3 and Z = 4. The supramolecular structure of (C6H14N2)[Co(H2O)6](SeO4)2 consists of isolated [Co(H2O)]2+ and (C6H14N2)2+ cations and (SeO4)2− anions linked together by three dimensional hydrogen-bond network. The infrared spectroscopy confirmed the presence of these different entities. The thermal behaviour of the precursor, studied by thermodiffractometry and thermogravimetric analyses, indicates that its decomposition proceeds through three stages giving rise to the cobalt oxide.  相似文献   

7.

Abstract  

A new Co(II) complex 2 with ligand 4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl) butane-1,3-dione 1 and pyridine are prepared and crystallized from an acetone solution. The obtained red and transparent crystal conforms to the empirical formula of Co(C15H10O3F3)2·(C5H5N)2. It crystallizes in monoclinic, space group C2/c with a = 23.3152(14), b = 12.0225(7), c = 15.3950(10) ?, β = 124.1360(10)°, V = 3571.8(4) ?3, Z = 4, C40H30CoF6N2O6, Mr = 807.59, F(000) = 1652, Dc = 1.502 g/cm3, μ = 0.564 mm−1, the final R = 0.0466 and wR = 0.1043 for 3901 observed reflections with I > 2σ(I). X-ray structural analysis revealed that the Co(II) atom is coordinated by two oxygen atoms of 1,3-dione ligands 1 and two nitrogen atoms of pyridines, forming a distorted octahedron coordination geometry.  相似文献   

8.

Abstract  

The title compound, C17H13NO6, was synthesized and structurally characterized by elemental analysis, MS, 1H NMR and single crystal X-ray diffraction. It crystallizes in monoclinic system space group C 2/c with a = 27.981(6) ?, b = 12.996(3) ?, c = 8.0900(16) ?, β = 91.06(3)°, V = 2941.4(10) ?3, Z = 8, R 1 = 0.0675, wR 2 = 0.1626, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with p-methoxybenzene ring and forms a dihedral angle of 87.2(1)° with the nitrobenzene ring. O–H···O Intermolecular hydrogen bonds link pairs of molecules into centrosymmetric dimers, making a graph set motif of R 22(10). The dimers are further assembled into a chain of edge-fused R 44(34) rings running along the [001] direction. The final three-dimensional supramolecular architecture is stabilized by weak π–π interactions.  相似文献   

9.
Abstract  The 3D supramolecular complex, (C12H14N2)[Fe(II)2(C2O4)(OH2)8] · 2(SO4)2−, is monoclinic, P21/n, with the following cell parameters: a = 8.0413(16) ?, b = 17.272(4) ?, c = 9.806(2) ?, β = 106.25(3)°, V = 1307.6(5) ?3, Z = 2, R 1 = 0.0344, and wR 2 = 0.0763. X-ray crystallography revealed that the structure can be regarded as a hydrogen-bonded tunnel-like supramolecule with the methylviologen lying in the tunnel as the charge compensating cation. The multiple intermolecular hydrogen bonds between the octaaquaoxalatodiiron cations and the isolated sulfate ions link the supramolecular complex into a quasi-three-dimensional open-framework structure. Graphical Abstract  Crystal Structure of the Tunnel-like Supramolecular Complex: Methylviologen(2+) Octaaquaoxalatodiiron(II) Disulfate Xin Yang, Jiang Li, Shenyi Shi, Yawei Hou and Yongkui Shan A hydrogen-bonded tunnel-like supramolecular structure with the methylviologen lying in the tunnel as the charge compensating cation has been synthesized for the first time.   相似文献   

10.

Abstract  

A new compound, 1,3-bis[2-(pyrrol-2-carbonyloxy)ethoxy]benzene (1), was synthesized and characterized by X-ray diffraction. The crystal is monoclinic, space group P21/c with a = 6.3571(7), b = 11.0416(11), c = 28.156(3) ?, b = 92.821(2), V = 1974.0(4) ?3, Z = 4, Dc = 1.293 g/cm3, F(000) = 808, μ = 0.097 mm−1. The final R = 0.0395 and wR = 0.0927 for 3478 observed reflections with I > 2 σ(I), and R = 0.0660 and wR = 0.1058 for all reflections. The title compound assembles into 2-D structure through a catemer type N–H⋯O hydrogen bonding motif and further forms 3-D structure through C–H···O hydrogen bonds.  相似文献   

11.
Abstract  Brown crystals of title compound, bis(methyl-2-pyridylmethylidene-drazinecarbodithioate)manganese(II), was formed by reaction of methyl-2-pyridylmethylidenehydrazinecarbodithioate(HNNS) with manganese perchlorate at 323 K temperature and recrystallized from ethanol at room temperature, crystallizing in the monoclinic system, space group P2(1)/n, with a = 11.631(2), b = 14.010(3), c = 13.128(3) ?, β = 105.791(11)°; V = 2058.6(7)  ?3, D c  = 1.533 g/cm3, Z = 4, C16H16N6MnS4, M r  = 475.53, μ(M0 K α ) = 1.060 mm−1, F (000) = 972. The structure was refined to R = 0.0441, wR = 0.1196 for 3,682 (I > 2σ(I)) reflections and S = 1.110. In title complex the coordination geometry about manganese is distorted octahedral and the two ligands in the mer configuration (S and tertiary N atom cis to each other and the iminic N atoms trans). Furthermore, the neutral molecule units MnII(NNS)2 are connected by hydrogen bonds C–H···N and C–H···S and form a three dimensional ordered network structure. Graphical Abstract  The title compound, Mn(NNS)2, exists as discrete molecules in which the central MnII atom is coordinated by two S atoms and four N atoms from two ligands NNS- molecules in a mer-octahedral configuration. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.  相似文献   

12.

Abstract  

A novel macrocyclic silver(I)-NHC complex was prepared by the quaternization reaction and anion metathesization reaction from 1-(1H-Imidazole-1-yl)methylene-1H-1,2,4-triazole as starting material. Its molecular structure was determined by single crystal X-ray diffraction and NMR spectroscopy, it crystallizes in triclinic space group P − 1 with a = 11.3286(10) ?, b = 11.4226(10) ?, c = 12.3987(12) ?, α = 79.0060(10)°, β = 82.1780(10)°, γ = 84.5930(10)°, V = 1556.5(2) ?3, z = 2. The silver ion was coordinated by the two carbene C atoms of two independent triazolylidene rings in linear geometry. A 20-membered macrometallacycle was formed through the bridged interaction between two silver ions and two carbene ligands. There are weak π–π interactions between two picrate anions or between picrate anion and triazolylidene ring.  相似文献   

13.

Abstract  

The syntheses and structural characterizations of two novel 2-bromobenzoatozinc(II) complexes—[Zn(2-BrC6H4COO)2] n (I) and [Zn(2-BrC6H4COO)2(mnad)]2 (II), where mnad is N-methylnicotinamide are reported. Compound (I) crystallized with a monoclinic lattice (space group P21/c) and is polymeric in solid state. Its cell parameters are: a = 7.37220(10) Å, b = 19.9639(3) Å, c = 30.2756(5) Å, β = 94.7510(7)°, V = 4440.59(12) Å3, Z = 4. The coordination environments of all zinc atoms are distorted tetrahedra built from four carboxylate oxygen atoms coming from four 2-bromobenzoato ligands. Compound (II) crystallized with a monoclinic lattice (space group P21/c) with a = 11.7488(2) Å, b = 20.3683(3) Å, c = 9.30130(10) Å, β = 100.3941(11)°, V = 2189.30(5) Å3, Z = 2. This dimeric molecule features a paddle-wheel [Zn2O8] cage in solid state; the coordination environment of the central atom is square pyramidal consisting of four carboxylate oxygen atoms and the pyridine N atom of the mnad ligand.  相似文献   

14.

Abstract  

One new complex, 2,4-Diiodo-6-[(2-morpholin-4-yl-ethylimino)- methyl]- phenolato-zinc(II) has been designed and synthesized. The structure was determined by UV, IR and single X-ray crystallography study. The title complex C26H30O4N4I4Zn crystallizes in the triclinic space group P − 1 with the cell parameters a = 9.938(2) ?, b = 11.937(2) ?, c = 14.527(3) ?, α = 87.14(3)°, β = 79.03(3)°, γ = 76.20(3)°, V = 1565.1(5) ?3 and Z = 2. The central zinc(II) is four coordinate and bonds to two nitrogen atoms and two oxygen atoms from two 3,5-diiodosalicylaldehyde-2- morpholinoethylamine Schiff bases. The complex is linked into a column by weak intermolecular interactions.  相似文献   

15.
The pentakis ethylenediammonium bis undecachlorodiantimonate(III) tetrahydrate salt is monoclinic with the following unit cell dimensions:a=16.271(5) Å,b=13.004(4) Å,c=13.932(4) Å, β=111.72(2)°, space groupP21/c withZ=2. The structure was solved by Patterson methods and refined to a finalR value of 0.023 for 4435 reflections withF 0>4σ(F 0). The structure shows a layer arrangement perpendicular to thea axis: planes of the [Sb2Cl11]5− bioctahedra alternate with planes of [NH3(CH2)2NH3]2+ dications. The [Sb2Cl11]5− bioctahedra are connected through O−H...Cl hydrogen bonds, such that infinite chains of composition [Sb2Cl11(H2O]n 5n− are formed in the structure, parallel to the twofold axis. These chains are themselves interconnected by means of N−H...Cl and O−H...Cl bonds originating from the [NH3(CH2)2NH3]2+ entities and the water molecules, respectively, and form a threedimensional network.  相似文献   

16.

Abstract  

4-Chlorobenzoic acid reacts with silver oxide and 1-(2-aminoethyl)piperidine to give a dinuclear silver(I) complex, [Ag2(C7H4ClO2)2(C7H16N2)2]. The complex was characterized by elemental analysis and X-ray diffraction. The complex crystallizes in the triclinic space group P−1 with unit cell dimensions a = 6.8550(10), b = 8.7370(10), c = 13.859(2) ?, α = 73.213(3), β = 87.945(3), γ = 77.050(3)°, V = 774.09(18) ?3, Z = 1, R 1 = 0.0386, and wR 2 = 0.0791. The dimeric Ag complex is located on an inversion center. The Ag atom in the complex is three-coordinated by two N atoms from two 1-(2-aminoethyl)piperidine ligands and by one O atom of a 4-chlorobenzoate ligand, forming a triangular coordination. In the crystal structure, the molecules are linked through intermolecular N–H···O hydrogen bonds, forming chains running along the a axis. The complex shows high cytotoxic property to both normal and carcinoma cells.  相似文献   

17.

Abstract  

The salt bis benzyl ammonium monohydrogentetraoxoarsenate(V) monohydrate [C6H5CH2NH3 +]2HAsO4 2−·H2O, M = 373.92, Triclinic, P−1. a = 6.514(1), b = 8.910(2), c = 15.061(3) ?, α = 99.26(2), β = 93.93(1), γ = 97.64(1)°, V = 851.5(3), Z = 2, D x  = 1.460, λ (MoKα) = 0.71073 ?, μ = 0.99 mm−1, F(000) = 126, T = 20(2)  °C, final R = 0.673 for 5488 unique reflections. Planes of HAsO4 2− alternate with planes of C6H5CH2NH3 + groups. The structure consists of infinite parallel two-dimensional planes built of mutually connected ions and water molecules by strong O–H···O and N–H···O hydrogen bonding. There are no contacts other than van der Waals interactions between the layers. Differential scanning calorimetry study on bis benzyl ammonium monohydrogentetraoxoarsenate(V) monohydrate was carried out. The infrared of polycrystalline samples of this compound have been recorded at room temperature.  相似文献   

18.

Abstract  

The cyclic di-amino acid peptide N,N′-diacetyl-cyclo(Gly-Gly), C8H10N2O4, crystallizes in the triclinic space group P[`1] P\bar{1} with unit cell parameters a = 9.4855(4) ?, b = 10.0250(3) ?, c = 10.0763(4) ?, α = 73.682(2)°, β = 82.816(2)°, γ = 81.733(2)°, V = 906.40(6) ?3, Z = 4 (2 molecules, A and B, per asymmetric unit), Dc = 1.452 g cm−3 and linear absorption coefficient 0.118 mm−1. The crystal structure determination was carried out with MoKα X-ray data measured at 120(2) K. In the final refinement cycle the data/restraints/parameter ratios were 4124/0/258 and goodness-of-fit on F2 = 1.0008. Final R indices for [I > 2σ(I)] were R1 = 0.0501, wR2 = 0.1007 and R indices (all data) R1 = 0.0864, wR2 = 0.11180. The largest electron density difference peak and hole were 0.241 and −0.232 e ?−3, respectively. The DKP rings in both molecules A and B have boat conformations with pseudo mm2 (C2v) symmetry if the N atoms and CH2 groups are considered identical. In each case, the prow and stern of the boat are the α-carbons C(3) and C(6). The overall molecular symmetry of molecules A and B is approximately C2 with the twofold symmetry axis of the DKP boat being maintained through the centre of the DKP ring. Details of the molecular geometry are compared with that of the parent compound cyclo(Gly-Gly) in which the DKP ring is planar with exact symmetry [`1] \bar{1} (Ci).  相似文献   

19.

Abstract  

The reaction of [Ni(L)]Cl2·2H2O (L = 3.14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane) with malonic (H2mal) acid yields a one-dimensional coordination polymer [Ni(L)(mal)2]n (1). The structure was characterized by X-ray crystallography, spectroscopic and magnetic susceptibility. Each nickel(II) ion has a distorted octahedral coordination environment with the four secondary amines of the macrocycle in which two carboxylate anions of the malonate ligand have assembled around each nickel center. The compound crystallizes in the monoclinic system C2/c with a = 19.487(4), b = 8.4143(12), c = 14.6036(18) ?, β = 102.232(11)°, V = 2340.2(6) ?3, Z = 4. Electronic spectrum of 1 exhibits a high-spin octahedral environment. The magnetic behavior of 1 reveals a weak intramolecular antiferromagnetic interaction with J values of −1.91(1) cm−1.  相似文献   

20.

Abstract  

A new coordination polymer [Ni2(L)(H2btec)]n, (1) was obtained from the reaction of NiSO4·6H2O, macrocyclic ligand 3,6,9,17,20,23-hexaaza-29,30-dihydroxy-13,27-di-tert-butyl-tricyclo[23,3,1,111,15]triaconta-1(28),11,13,15(30),25,26-hexaene (H2L), and 1,2,4,5-benzenetetracarboxylic acid (H4btec) in methanol. Its structure was determined by X-ray diffraction analysis. The crystal is monoclinic C2/c space group with cell parameters a = 20.4923(3) ?, b = 14.2389(3) ?, c = 14.5130(2) ?, β = 97.441(2)°, V = 4199.05(12) ?3, and Z = 8. The X-ray analysis shows that each Ni (II) cation is six-coordinated by an O3N3 donor set. The macrocyclic complex [Ni2L] 2+ are bridged by H2btec2− anions to form 1D chains, which are further joined via N–H···O hydrogen bonds to yield a 3D supramolecular structure. Thermogravimetric analysis (TGA) for the complex is discussed.  相似文献   

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