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1.
Abstract The molecular structure of [Cu2(MeCN)2(μ-tpy)2][BPh4]2 has been determined. The two terpyridine ligands coordinate to the same Cu(I) center in a bidentate configuration, in which
the copper adopted a distorted tetrahedral geometry with the four nitrogen donors. The third ring of each terpyridine ligand
forms a bridge with a second Cu(I) center, whose tetrahedral coordination sphere is completed by two acetonitrile ligands.
The resulting structure represents a section of a double helix. Crystal data: space group C2/c, a = 27.202(5), b = 12.995(3), c = 23.409(5) ?, β = 123.13(3)°; V = 6930(2) ?3, Z = 4, R = 0.0613, wR
2 = 0.0946.
Graphical Abstract The molecular structure of [Cu2(MeCN)2(μ-tpy)2][BPh4]2 has been determined. The terpyridine ligands coordinate in a bidentate fashion to the same Cu center and monodentate to a
second Cu center resulting in a double helical structural motif.
相似文献
2.
Thomas?W.?Vertrees Gwendolyn?Hoben Andrew?N.?Kobylivker Christopher?L.?Edwards Simon?G.?Bott Andrew?R.?Barron
The molecular structure of [(tBu)2Al(-OC6H5-2-Me)]2 has been determined. Both the ortho-tolyl methyl groups are oriented towards Al(2). The intramolecular steric interaction between the ortho-methyl groups and the tert-butyl ligands results in the geometry about the bridging oxygen being significantly distorted while the geometries about the aluminum centers show a distortion from tetrahedral that is less than the sterically less hindered [(tBu)2Al(-OPh)]2. Crystal data: group C2/c, a = 13.733(3) Å, b = 15.135(3) Å, c = 15.420(3) Å, = 104.24(3), V = 3106(1) Å3, Z = 4, R = 0. 0612, wR2 = 0.1787. 相似文献
3.
The molecular structure of [(tBu)2Al(-OPh)]2 has been determined. The intramolecular steric interaction between the phenyl groups and thetert-butyl ligands results in the geometry about aluminum being significantly distorted from tetrahedral, with the AlC2 planes are pitched 62° with respect to the Al2O2 plane. The greater distortion from tetrahedral about aluminum, and the orientation of the phenoxide ring more nearly perpendicular to the M2O2 core as compared to that in [(tBu)2Ga(-OPh)]2 are all consistent with increasedtBu...Ph steric interaction as a consequence of the smaller M2O2 core for [(tBu)2Al(-OPh)]2. Crystal data: tetragonal, I41/acd,a=16.44(1),c=21.41(1) Å,V=5788(7) Å3,Z=8,R=0.047,R
w=0.045. 相似文献
4.
Ju-Lan Zeng Sai-Bo Yu Yi-Min Jiang Li-Xian Sun Zhong Cao Dao-Wu Yang 《Journal of chemical crystallography》2010,40(9):761-764
Abstract
The title compound, [Ni(L)(Phen)(H2O)]·3.75H2O, where L = (E)-2-(5-formyl-2-oxidobenzylideneamino)ethanesulfonate, was synthesized in aqueous methanol in the presence of Ni(II), Phen and the potassium salt of 2-{[(E)-(2-hydroxy-5{[(2-sulfoethyl)imino]methyl}phenyl)methylidene]amino}-1-ethanesulfonic acid. The complex crystallized in the space group of P-1 with a = 13.751 (2) ?, b = 14.797 (2) ?, c = 15.543 (2) ?, α = 105.86 (1)°, β = 103.51 (1)°, γ = 114.38 (1)°, and Z = 2. In [Ni(L)(Phen)(H2O)], the Ni(II) was six coordinated with two O and one N from L, two N from Phen and one O from coordinated water, forming an octahedral geometry. There are two molecules in the asymmetric unit and concomitant differences in the Ni-ligand bond lengths. 相似文献5.
A new hybrid vanadium arsenate [VO2(phen)]2(H2AsO4)H3O 1 (phen = 1,10-phenanthroline) was synthesized under hydrothermal reaction conditions and structurally characterized by single-crystal X-ray diffraction, thermogravimetric analysis (TGA), IR and elemental analyses. Crystal data for 1: monoclinic, P21/n, a = 9.175(2) Å, b = 18.638(5) Å, c = 14.482(4) Å, = 102.333(3), V = 2419(1) Å3, Z = 4. Compound 1 is composed of discrete tricyclic (VO2)2(H2AsO4) cluster decorated with two phen ligands. The discrete arsenic–vanadium clusters are extended into three-dimensional supramolecular arrays via – stacking interactions of phen groups. 相似文献
6.
Abstract
A novel 3D supramolecular complex, [Co(2-Me-3,4-qudc)(Phen)2(H2O)] 4.5H2O (2-Me-3,4-qudc = 2-methylquinoline-3,4-dicarboxylate dianion, phen = 1,10-phenanthroline), has been synthesized under mild condition and characterized by elemental analyses, IR spectrum, thermogravimetric analysis and single-crystal X-ray diffraction. The complex crystallizes in the monoclinic space group P2(1) /n with unit cell parameters a = 13.1701(12) ?, b = 18.6728(19) ?, c = 15.0683(16) ?, β = 13.617(2), V = 3395.3(6) ?3, Z = 4. The 3D framework of the title compound is formed via O–H⋯O hydrogen-bonds and π–π stacking interactions. The lattice waters are stable at room temperature, but when thermally decomposed, the water loss is irreversible. 相似文献7.
Haixing Liu Jing Wang Yufeng Li Fangfang Jian 《Journal of chemical crystallography》2011,41(9):1254-1257
Abstract
A new decavanadate metal complex [Fe(phen)3]2·[V10O28]·15H2O (phen = 1,10-phenanthroline) has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The crystal structure analysis reveals that the polyoxoanions are decorated with the [Fe(phen)3]3+ cations, and that the water molecules play the bridge role on the packing modes. They are further contacted to form supramolecular networks through extensive hydrogen bonding. 相似文献8.
Abstract
The synthesis and crystal structure are presented for the ethylenediammonium bis iodate tetra iodic acid. An X-ray investigation has shown that this compound crystallizes in a centrosymmetric monoclinic system, space group P21/c with the lattice parameters: a = 7.2536(2) ?, b = 18.5351(5) ?, c = 7.5685(2) ?, β = 107.937(1)°, V = 968.10(3) ?3. The structure was solved from 5281 independent reflections with R 1 = 0.0229 and wR 2 = 0.0428, and refined with 156 parameters. The structure is built up of [(CH2)2(NH3)2]2+ cations connected to the one-dimensional [HIO3]n chains and to the [H2I4O12]2− clusters by a weak N–H···O hydrogen bonds. 相似文献9.
Lenka Findoráková Katarína Győryová Marian Koman Jan Moncol Milan Melník 《Journal of chemical crystallography》2010,40(2):145-150
Abstract
The crystal structure of [Zn2(benzoato)4(caffeine)2]·(caffeine)2 was determined by direct method and Fourier technique. The structure was refined by full-matrix least-squares method to a weighted R factor of 0.0582. The structure consists of centrosymmetric dimeric units where the two zinc(II) atoms are coordinated by four bridging benzoates in a syn–syn arrangement and two caffeine ligands at the apices of a bicapped square prism. Remaining two caffeines are bound only by hydrogen bonds. The Zn–Zn distance is 2.961(1) ?. The Zn(II) atoms are displaced by 0.365 ? from the basal plane containing four oxygen atoms towards the apical caffeine molecules. The dimeric structure of the complex is consistent with spectrum and thermal data. The structural data are compared with those found in similar [Zn2(RCOO)4(NL)2] complexes. 相似文献10.
Semi-empirical and ab initio theoretical investigation of crystal structure geometry, interatomic distances, phase densities and elastic properties for some CaAl2O4 phases under pressures up to 200 GPa was performed. Two independent simulation methods predicted the appearance of a still unknown super-dense CaAl2O4 modification. In this structure, the Al coordination polyhedron might be described as distorted one with seven vertices. Ca atoms were situated inside polyhedra with ten vertices and Ca–O distances from 1.96 to 2.49 Å. It became the densest modification under pressures of 170 GPa (density functional theory prediction) or 150 GPa (semi-empirical prediction). Both approaches indicated that this super-dense CaAl2O4 modification with a “stuffed α-PbO2” type structure could be a probable candidate for mutual accumulation of Ca and Al in the lower mantle. The existence of this phase can be verified experimentally using high pressure techniques. 相似文献
11.
Pavica Planinić Marijana Jurić Berislav Perić Marija Herceg 《Journal of chemical crystallography》2010,40(10):877-883
Abstract
The compound [Ni(RPOEt)2(C2H5OH)2](ClO4)2 (1) [RPOEt = bis{(diphenylphosphinyl)methyl}ethyl phosphinate] has been prepared in the form of single crystals and characterized by elemental and thermal analyses, IR spectroscopy and by a single crystal X-ray diffraction study. The complex crystallizes in the triclinic P[`1] P\bar{1} space group with a = 9.8773(5), b = 13.741(1), c = 14.287(1) ?, α = 64.313(9), β = 70.280(5), γ = 89.973(7)o, V = 1620.5(2) ?3, and Z = 1. The nickel(II) atom in 1, situated at the centre of symmetry, is coordinated by four oxygen atoms from two RPOEt ligands and two oxygen atoms from two ethanol molecules in a slightly distorted octahedral environment. The third phosphoryl-oxygen atom from the phosphinate ligand is hydrogen bonded to the oxygen atom of the ethanol molecule coordinated to nickel(II). The complex [Ni(RPOEt)2(C2H5OH)2]2+ cations are linked by the C–H···O hydrogen bonds into one-dimensional chains and by the composite π···π and C–H···π phenyl interactions into a final three-dimensional structure. 相似文献12.
Saeed Ahmad Muhammad Nawaz Tahir Hafza Mariyam Javaid Muhammad Monim-ul-Mehboob Muhammad Ashraf Shaheen Rashid Mahmood 《Journal of chemical crystallography》2012,42(4):401-404
Abstract
A cyanido-bridged Cu(II)–Ag(I) bimetallic complex, [Cu(Imidazole)4{Ag(CN)2}2] has been prepared and structurally characterized. The compound crystallizes in the orthorhombic space group Pmna. The crystal structure of the complex consists of trinuclear molecules made up of one [Cu(Imidazole)4]+2 and two [Ag(CN)2]− units. The trinuclear molecules are interlinked to each other through N–H–N and C–H–N hydrogen bonds. The Cu(II) ions are located on mirrors and assume distorted octahedral geometry with the basal plane consisting of four imidazole N-atoms. 相似文献13.
L. B. Serezhkina A. V. Vologzhanina S. A. Novikov A. A. Korlyukov V. N. Serezhkin 《Crystallography Reports》2011,56(2):233-237
Crystals of UO2CrO4(C5NH5COO)2(H2O)] · 2H2O are synthesized and their structure is studied by X-ray diffraction. The compound crystallizes in the triclinic crystal system. The unit cell parameters are as follows: a = 7.0834(10) Å, b = 10.6358(14) Å, c = 12.9539(17) Å, α = 75.096(2)°, β = 74.490(2)°, and γ = 80.657(2)°; V = 904.1(2) Å3, space group P \(\bar 1\), Z = 2, and R = 0.026. The structure is built of [UO2CrO4(C5NH5COO)2(H2O)]2 centrosymmetric dimers, which are linked into a framework by a system of hydrogen bonds involving inner-sphere and outer-sphere water molecules. The coordination number of the U(VI) atom is seven, and the coordination polyhedron is a pentagonal bipyramid with the oxygen atoms of the uranyl group, two chromate groups, two molecules of isonicotinic acid, and a water molecule at the vertices. The crystal chemical formula of the [UO2CrO4(C5NH5COO)2(H2O)]2 dimer is represented as AB 2 M 3 1 , where AB 2 M 3 1 , where A = UO 2 2+ , B 2 = CrO 4 2? , and M 1 = = C5NH4COOH and H2O. 相似文献
14.
Mustafa Tombul Kutalmis Guven Tahsin N. Durlu 《Journal of chemical crystallography》2009,39(6):445-448
Abstract A dimeric sodium supported borate complex, [Na(py)][B(hyncaH−2)2]2
(1) (py = pyridine, hynca = 1-hydroxynaphthalene-2-carboxylic acid), has been synthesised by the reaction of NaBH4 with two equivalents of hynca in anhydrous THF and following crystallization from py/H2O solution afforded borate ester derivative. The complex has been fully characterized by FT-IR in the solid state and by NMR
(1H and 13C) spectroscopy and electrospray ionization mass spectrometry in solution. The molecular structure of the title compound was
determined by single crystal X-ray diffraction. Structure analysis of complex 1 confirmed the presence of an anionic complex [B(hyncaH−2)2]− in which boron atom is coordinated simultaneously by two hynca ligands utilising both alkoxide and carboxylate groups for
bonding. The Na atom is six- coordinate to five O atoms of hydroxy carboxylic acid and one pyridine N atom. Crystal data:
crystal system, monoclinic, a = 10.971(3) Å, b = 6.839(3) Å, c = 30.545(5) Å, β = 92.20(2)°, space group P21/c (#14), V = 2,290(1) Å3, Z = 4.
Index Abstract There are limited examples of alkali metal supported borate ester complexes.
相似文献
15.
Hassane Assaaoudi Mostafa Ijjaali Abdelaziz Ennaciri Ian S. Butler Janusz A. Kozinski 《Journal of chemical crystallography》2007,37(9):601-608
Abstract The cyclotriphosphate salt, ErNa3(P3O9)2 · 9H2O, has been characterized by single-crystal X-ray diffraction [hexagonal, space group , with unit cell parameters of a = b = 30.8451(14), c = 12.8063(8) ?; Z = 18]. The structure consists of alternating layers of [P3O9]3− groups, ErO8 dodecahedra, Na(1)O6 and Na(2)O7 polyhedra linked together by water molecules. The P3O9 rings are grouped along the c-axis in a P3O9–ErO8 arrangement thereby producing broad, hexagonal channels of diameter of 6.65 ? with a side dimension of 3.907 ?. The absence
of coincidences for the majority of the IR and Raman bands observed for the cyclotriphosphate salt is in accord with the centrosymmetric
structure of the material. The vibrational spectra have been interpreted on the basis of factor group effects.
Graphical abstract
We report the crystal structure and vibrational spectra of erbium trisodium bis(cyclotriphosphate)nanohydrate salt
ErNa
3
(P
3
O
9
)
2
·
9H
2
O
H. Assaaoudi, M. Ijjaali, A. Ennaciri, I. S. Butler* and J. A. Kozinski
Crystal structure and vibrational spectra of erbium trisodium bis(cyclotriphosphate) nonahydrate,ErNa3(P3O9)2 · 9H2O.
Projection of the coordination polyhedra of ErNa3(P3O9)2 · 9H2O down the c axis 相似文献
16.
O. V. Rudnitskaya E. K. Kultyshkina A. I. Stash A. A. Glukhova N. U. Venskovskiĭ 《Crystallography Reports》2008,53(4):608-612
The complex [(NH2)2CSSC(NH2)2]2[OsBr6]Br2 · 3H2O is synthesized by the reaction of K2OsBr6 with thiocarbamide in concentrated HBr and characterized using electronic absorption and IR absorption spectroscopy. Its crystal structure is determined by X-ray diffraction. The crystals are orthorhombic, a = 11.730(2) Å, b = 14.052(3) Å, c = 16.994(3) Å, space group Cmcm, and Z = 4. The [OsBr6]2? anionic complex has an octahedral structure. The Os-Br distances fall in the range 2.483–2.490 Å. The α,α′-dithiobisformamidinium cation is a product of the oxidation of thiocarbamide. The S-S and C-S distances are 2.016 and 1.784 Å, respectively. The H2O molecules, Br?ions, and NH2 groups of the cation are linked by hydrogen bonds. 相似文献
17.
N. V. Somov F. F. Chausov R. M. Zakirova M. A. Shumilova V. A. Aleksandrov V. G. Petrov 《Crystallography Reports》2017,62(5):734-738
Aquanitrilotris(methylenephosphonato)dirubidium is a 3D coordination polymer with a layer structure. Space group \(P\bar 1\), Z = 2; a = 8.0380(3) Å, b = 9.0522(4) Å, and c = 10.7837(4) Å; α = 113.252(4)°, β = 105.391(3)°, and γ = 96.182(3)°. Rb atoms populate two symmetrically inequivalent positions with c.n. = 8 and 10; significant difference in O–Rb–O angles in the coordination polyhedra is indicative of the ionic type of Rb–O bonds. In the crystal packing, molecules are connected by not only coordination bonds but hydrogen bonds as well. 相似文献
18.
Abstract
Water-soluble derivative of formononetin, [Na(H2O)1.5][Na(H2O)3.5] X2·2H2O(X = 4′-methoxy-7-hydroxyisoflavone-3′-sulfonate) was synthesized by sulfonation reaction. It was characterized by IR, 1H NMR and single-crystal X-ray diffraction analysis. Single-crystal X-ray diffraction analysis showed that the title compound crystallized in a triclinic space group P-1 with cell parameters a = 6.9642(15) ?, b = 13.343(3) ?, c = 20.634(5) ?, α = 107.115(3)˚, β = 93.121(4)˚, γ = 91.911(3)˚, V = 1827.3(7) ?−3, D c = 1.575 Mg m −3, Z = 2. There are two conformers of 4′-methoxy-7-hydroxyisoflavone-3′-sulfonate anions, two kinds of sodium cations, five coordinated water molecules and two lattice water molecules in the crystal structure. The sodium atoms coordinated with the oxygen atoms from water molecules, hydroxyl groups and sulfo-groups to form a Na–O coordinated network. Aromatic π···π stacking interactions and hydrogen bonding existed in the crystal structure of title compound, which together with coordinated interactions and electrostatic interactions between sodium cations and anions sulfonates C16H10O4SO3 − lead to the moieties into a three-dimensional network. 相似文献19.
Ning Zhang Xiucun Liu Yunyin Niu Hongwei Hou Hongyun Zhang Qingli Wang Xiaopeng Zhao Xiaorui Lü 《Journal of chemical crystallography》2009,39(1):46-50
Abstract The solution-phase reaction of HgCl2 with benzyldiphenylphosphine (PPh2Bz) yields a new triaryl phosphine complex [HgCl2(PPh2Bz)2] (1) with the bigger P–Hg–P angle, the longer Hg–Cl bond, and the shorter Hg–P bond. Comparison of the sensitive bond parameters
with similar compounds and the theoretical calculation show that the σ-donating abilities of tertiaryl phosphine ligands toward
HgCl2 conforms to the following order: PEt3 > PPh2Bz > P(2-thienyl)3 > dppf > PPh3.
Graphical Abstract The solution-phase reaction of HgCl2 with benzyldiphenylphosphine (PPh2Bz) yields a new triaryl phosphine complex [HgCl2(PPh2Bz)2] (1) with the bigger P–Hg–P angle. Comparison of the sensitive bond parameters with similar compounds shows that the σ-donating
abilities of tertiaryl phosphine ligands toward HgCl2 conforms to the following order: PEt3 > PPh2Bz > P(2-thienyl)3 > dppf > PPh3. 相似文献
20.