Abstract A linear dependence of was found for ionic radii on the cube root of molecular volume standardised per oxygen atom (Ma/bO) of MO oxides of alkali earth metals, M2O oxides of alkali metals and MO2 oxides of f-electron metals, and parameters of the linear equation were calculated. This equation makes it possible to predict
mean ionic radii of metals in compact structures of polymorphic forms of oxides, mixed-valence oxides and oxides showing deviation
from stoichiometry, otherwise not accessible.
Index Abstract It is possible to predict mean ionic radii of metals in compact structures of polymorphic forms of oxides, mixed-valence oxides
and oxides showing deviation from stoichiometry, otherwise not accessible, knowing the molecular volume standardised per oxygen
atom of (Ma/bO) of MO oxides of alkali earth metals, M2O oxides of alkali metals and MO2 oxides of f-electron metals.
Fig. The relation between the cube root of the molecular volume of oxides and the radii of the respective metal ions.
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Abstract This paper describes the solid-state synthesis and systematic studies of versatile supramolecular self-assembly of 14 new
series of organic salt cocrystals. Hierarchical self-assembly in the solid state utilizes the cooperative interaction of hydrogen
bonding, electrostatic and π–π interactions. These salts are crystallized as a highly ordered self-assembly directed by intermolecular
non-covalent interaction.
Index Abstract Fourteen cocrystals of organic salt have been characterized by single crystal X-ray diffraction and their solid-state packing
pattern has been compared.
Electronic supplementary material The online version of this article (doi: ) contains supplementary material, which is available to authorized users. 相似文献
Index Abstract In the dinuclear compound (HPhen)2[Sm2(Hsal)8(H2O)2] · 2H2O (Hsal = o-HOC6H4CO2−, Phen = 1,10-phenanthroline), intermolecular hydrogen bonds and π–π stacking interactions between parallel aromatic rings
result in the formation of a two-dimensional supramolecular network.
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Abstract A new complex of diphenylhydantoin, pentaaquabis[(5,5-diphenylhydantoinato)potassium], has been synthesized and the structure
has been solved by X-ray diffraction. The crystals are monoclinic, space group C2/c, with a = 34.959(5) ?, b = 8.273(4) ?, c = 11.692(2) ?, β = 109.069(13)°, Mr = 670.80, V = 3196.0(17) ?3, Z = 4 and R = 0.050. The potassium cations are assembled in dimers bridged through the carbonyl O atoms of the anions. The metal atom
is in a distorted octahedral coordination environment.
Index Abstract In pentaaquabis[(5,5-diphenylhydantoinato)potassium] the potassium cations are coupled in dimers through the carbonyl O atoms
of the anions.
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Abstract Crystallization of tetraethylammonium chlorochromate (C2H5)4N[CrO3Cl], TEACC, with desirable particle size as a performance characteristic was used to illustrate the design procedure. Taguchi
design of experiments (DOE) method has been used for to plan a minimum number of experiments and optimization of crystallization
processes. Four factors, which influence the crystal size, crystal growth and nucleation, were chosen. These factors are concentration,
temperature, type of solvent and method of crystallization. After optimization the results show that concentration is most
effective factor that has largest percent of contribution 53.26% and type of solvent is least effective factor that has smallest
percent of contribution 4.33%. The optimum conditions are vapor diffusion as method, 0.043 g/15 mL for concentration, 0 °C
for temperature and acetonitrile as solvent. These conditions must be produced suitable crystals for single crystal X-ray
diffraction experiment. These results confirmed by experimental data and the crystals of the optimum conditions found to have
suitable properties for single crystal X-ray diffraction. These crystals had sent for single crystal X-ray diffraction and
diffraction data gathered successfully. A red block crystal was mounted on a glass fiber. The X-ray data determined monoclinic
system, space group C2(#5), with a = 12.023(3), b = 7.998(2), c = 14.527(4) ?, β = 114.187(4)°, V = 1274.4(6) ?3 and Z = 4.
Index Abstract The Taguchi design of experiments (DOE) method has been used for to plan a minimum number of experiments and optimization
of crystallization processes.
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Abstract Three new isostructural coordination complexes, M(pca)3, where M = Co (1), Cr (2), or Rh (3) and 2-pyrazine-carboxylate (pca), have been synthesized solvothermally and characterized
by single crystal X-ray diffraction and powder X-ray diffraction. In structures 1-3, the pca ligand chelates to the metal
centers in a tris-chelating arrangement through proximal nitrogen and oxygen donor atoms. Structures 1-3 are monoclinic and
crystallize in the space group C2/C. In structure 1, a = 28.066(13) ?, b = 8.036(4) ?, c = 13.577(6) ?, and β = 90.2(10)°.
In structure 2 a = 28.318(3) ?, b = 8.089(4) ?, c = 13.792(12) ?, and β = 90.256(2)°. In structure 3, a = 28.679(4) ?, b = 8.051(13) ?,
c=13.847(2) ?, and β = 90.585(2)°.
Graphical Abstract Three new isostructural coordination complexes, M(pca)3, where M = Co, Cr, or Rh and 2-pyrazine-carboxylate (pca), have been synthesized solvothermally and characterized by single
crystal X-ray diffraction and powder X-ray diffraction.
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Abstract 7,4′-bis-(hydroxyl)-8,3′,5′-tris-(hydroxymethyl)isoflavone (I) and its ester were synthesized and examined by IR, element
analysis and 1H NMR. The crystal of 7,4′-bis-(acetyl oxide)-8,3′,5′-tris-(acetoxymethyl)isoflavone (II) was studied by X-ray diffraction.
(II) crystallizes in the monoclinic with space group P21/c. a = 17.987(3) ?, b = 17.972(3) ?, c = 8.4087(11) ?, β = 97.703(3)°, V = 2693.7(6) ?3 and Z = 4. The molecular structure of the ester consists of a benzopyranone moiety, a phenyl moiety, two acetyl oxides and three
acetoxymethyl groups. Hydrogen bonds and aromatic stacking interactions link the ester into a two-dimensional structure.
Index Abstract 7,4′-bis-(hydroxyl)-8,3′,5′-tris-(hydroxymethyl)isoflavone and its ester were synthesized and examined by IR, element analysis
and 1H NMR. The result of the ester’s crystal structure showed that hydrogen bonding and aromatic π–π stacking assemble the ester
into a two-dimensional networking structure.
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Abstract The crystallization and structures of a triclinic (henceforth T) (C6H9N2)2[CdBr4] and a monoclinic (henceforth M) of (C6H9N2)2[CoBr4] are reported. The crystal packing of both solids is analyzed and compared: both contain parallel chains of cations and stacks
of anions. In both T and M, each [MBr4]2− is hydrogen bonded non-symmetrically to surrounding cations in a ladder chains that run along b axis, with planar cations
in both structures falling in parallel to the planes to anions. In T the cation chains are further involved in classical π···π stacking, while in M the cation chains show less significant stacking, with longer repeat distance.
Index Abstract Extensive N–H···Br hydrogen bonds link both anions and cations into chains of the ladder type parallel to the crystallographic b axis.
The crystal structures of bis(2-amino-5-methylpyridinium) tetrabromometallate(II): Intermolecular interactions in (C6H9N2)2[MBr4];
M = Cd and Co
Rawhi Al-Far and Basem Fares Ali
相似文献
Abstract The title compound containing two metal centers each complexes to one enantiopure chiral norephedrine-derived pyridyl-(bis)
oxazoline (pybox) ligand and linked by two hydroxide bridges, crystallizes to give rodlike form in the space group P21(# 4). Cell Parameters are a = 10.2344(18) ?, b = 13.952(3) ?, c = 23.371(4) ?, β = 94.586(4)°, V = 3326.6(10) ?3. The metal-hydroxide motif forms a square plane at the center of the structure with the scandium centers exhibiting a distorted
pentagonal bipyramid coordination sphere consisting of the chelating ligand and two additional triflouromethyl sulfonyloxy
species positioned anti to each other.
Graphical abstract The complex contains two metal centers each complexes to one enantiopure chiral norephedrine-derived pyridyl-(bis) oxazoline
(pybox) ligand and linked by two hydroxide bridges.
Structural report for Sc[(R,R)-norephedrine-pybox](OTf)3 dimeric complex
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
Abstract The coordination chemistry of the ligand N-thiazol-2-yl-toluenesulfonamidate towards the copper(II) ion has been investigated using an electrochemical synthesis method.
The X-ray structure of this complex was elucidated and is discussed. The compound crystallised in the monoclinic crystal system,
P21/c space group with a = 17.3888(9), b = 16.3003(9), c = 18.3679(9) ? and β = 114.3640(10)°. Four bidentate sulfathiazolato anions bridge two metal centers in a paddle-wheel fashion,
with the nitrogen atoms as donors to give a dimeric species with a Cu···Cu distance of 2.7859(5) ?.
Graphical Abstract The coordination chemistry of the ligand N-thiazol-2-yl-toluenesulfonamidate towards the copper(II) ion has been investigated using an electrochemical synthesis method.
The X-ray structure of the product has been elucidated and is discussed. Sulfathiazolato anions act as bridging ligands to
give a dimeric species with a Cu···Cu distance of 2.7859(5) ?.
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Abstract Schiff base 3-[(2-morpholinoethylimino)methyl]benzene-1,2-diol has been synthesized from the reaction of 4-(2-aminoethyl)morpholine
with 2,3-dihydroxybenzaldehyde. The title compound has been characterized by elemental analysis, IR, 1H-NMR, 13C-NMR and UV–visible techniques. The structure of the compound also has been examined crystallographically. For the compound
exist as dominant form of enol-imines in both the solutions and solid state. The crystal structure has been solved by direct
methods and refined by full-matrix least squares. The title compound crystallize in the monoclinic space group P21/n with a = 12.085(1), b = 8.256(1), c = 13.650(1) ?, β = 108.56(1)°, V = 1291.1(2) ?3, Dx = 1.288 g cm−3, respectively (R1 = 0.0336 and wR2 = 0.0922 for 2117 reflections [I > 2σ(I)].
Index abstract Intramolecular hydrogen bonding is important on the tautomeric properties and the type of aldehyde plays a vital role of the
enol-imine and keto-amine properties of the Schiff base ligand.
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Abstract The molecular structure of [Me2Al(μ-OPh)]2 has been determined. The phenoxide ring is parallel to the Al2O2 ring rather than the energetically favored perpendicular configuration determined by ab initio calculations. Ab initio calculations
successfully predict the structures of sterically demanding analogs. The adoption of the parallel configuration allows for
an estimation of the magnitude of crystal packing forces. A discussion of the parameters controlling the structures of dialkylaluminum
phenoxides is presented. Crystal data: group Pbca, a = 12.127(2), b = 8.491(2), c = 17.299(4) ?, V = 1781.3(6) ?3, Z = 4, R = 0.0695, wR2 = 0.1390.
Graphical Abstract The molecular structure of [Me2Al(μ-OPh)]2 has been determined. The phenoxide ring is parallel to the Al2O2 ring rather than the energetically favored perpendicular configuration as determined by ab initio calculations.
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Abstract The crystal structure of title compound has been determined. The compound crystallizes in the triclinic system with space
group P-1, lattice parameters; a = 9.2938 (5) ?, b = 11.9992 (7) ?, c = 25.5918 (13) ?, α = 91.343 (2)°, β = 95.8360 (10)°,
γ = 101.005 (2)°, V = 2784.3 (3) ?3, Z = 4, X-Ray analysis reveals that the molecular backbone consists of tricyclic system with the central seven-membered ring
in twisted chair-like conformation.
Graphical abstract The crystal structure of 1,5-bis(4-methoxyphenyl)-3a-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-3aH-benzo[b][1,2,4]oxadiazolo[4,5-d][1,4]thiazepine
was first determined by single-crystal X-ray diffraction which reveals that the molecular backbone consists of a tricyclic
system with the central seven-membered ring in twisted chair-like conformation
. 相似文献
Abstract 3-[(Naphthalen-2-yl) methyl]isocoumarin was synthesized by the reaction of homophthalic acid with 2-(naphthalen-2-yl)acetyl
chloride at elevated temperature and its crystal structure has been determined (C20H14O2), Mr = 286.31, a = 13.704(3), b = 7.356(4), c = 7.042(7) ?, β = 99.21(3)°, space group Pc, Z = 2, and V = 700.7(8) ?3. The isocoumarin and the naphthalene ring systems are individually planar and the dihedral angle between the mean planes
of these two ring systems is 70.05(8)°.
Graphical Abstract Synthesis and crystal structure of 3-[(Naphthalen-2-yl)methyl]isocoumarin
Aamer Saeed, Junmei Liang, Masood Parvez
The synthesis and crystal structure of a novel isocoumarin, 3-[(naphthalen-2-yl)methyl]isocoumarin has been presented.
相似文献
Abstract The molecular structure of trans-dichlorodioxobis(triphenylphosphate) molybdenum(VI), MoO2Cl2[OP(OPh)3]2 has been determined. Crystal data: Monoclinic, Pn, a = 11.767(2), b = 10.341(2), c = 15.682(3) ?, β = 92.27(3)°, V = 1906.8(7) ?−3, Z = 2. Trans-dichlorodioxobis(triphenylphosphate)molybdenum(VI) was obtained by the reaction of molybdenum oxide, HCl and triphenylphosphate
and was characterized by elemental analysis, IR, and 1H-NMR spectroscopy.
Index Abstract
Trans-dichlorodioxobis(triphenylphosphate)molybdenum(VI), MoO2Cl2[OP(OPh)3]2
V. Huch1, R. Kumar2, S. Mathur1, R. Ratnani2
The immediate environment around Mo is distorted octahedral with two cis-oxygen atoms and two trans-chlorine atoms along with two triphenylphosphate moieties.
相似文献
Abstract A new polyoxovanadoborate cluster (H2NCH2CH2NH3)3 {(VO)6[B10O16(OH)6]2} · 11H2O was prepared by hydrothermal technique and characterized by single crystal X-ray diffraction analysis, IR and TGA. The crystal
of the new compound belongs to monoclinic system, space group C2/c with a = 20.198(1) ?, b = 13.4476(8) ?, c = 21.602(1) ?, β = 97.067(1)°, V = 5822.8(5) ?3, Z = 4, Dc = 1.956 g cm−3, M = 1714.4, μ = 1.066 mm−1, S = 1.905, R = 0.059, Rw = 0.0966.
Index Abstract A new polyoxovanadoborate cluster (H2NCH2CH2NH3)3{(VO)6 [B10O16(OH)6]2} · 11H2O was prepared by hydrothermal technique and
characterized by single crystal X-ray diffraction analysis, IR and TGA.
相似文献
Abstract A new substituted pyrrole, a precursor of meso-free-porphyrins, has been synthesised and characterised by single-crystal X-ray
diffraction: monoclinic, P21/c with a = 14.607(9) ?, b = 5.136(2) ?, c = 25.832(17) ?, β = 108.14(5)°, Mr = 349.41, V = 1841.6(18) ?3, Z = 4. The molecules are assembled in centrosymmetric dimers via strong N–H...O hydrogen bonds. The dimers are gathered
into chains via C–H...π intermolecular interactions.
Graphical abstract The molecules in 4-benzyl-5-methoxymethyl-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester are joined in dimmers by strong
hydrogen bonds. The dimmers are aggregated in chains running along the b axis through C-H...?€ intermoleculear interactions.
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Abstract Single crystals of new open-framework lanthanide sulphate nitrite La(NO2)(SO4)(H2O) has been synthesized, in the presence of 2,6-diformyl-4-chlorophenol. His structure has been determined by X-ray diffraction
data: the complex crystallizes in the tetragonal system, space group P43, with a = 7.0028(2) (?), b = 7.0028(2) (?), c = 11.8341(4) ?, V = 580.34(3) ?3, Z = 4, Dc = 3.582 Mg m−3. The three-dimensional (3D) framework of this compound is built up by the linkages of lanthanide atoms and the oxygen atoms
of the sulphate
and nitrite groups. The lanthanum atom is 9-fold coordinated. The structure is unfamiliar in lanthanide chemistry and this compound represents
the first example of nitrite lanthanide sulphate complex.
Graphical Abstract An unfamiliar structure in lanthanide chemistry represented by the first example of nitrite lanthanide sulphate complex is
described.
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Two mono-nuclear axially distorted octahedral copper(II) complexes have been prepared and characterized via FT-IR, UV–Visible, elctrochemical, electron spin resonance and powder and single crystal XRD techniques. The complexes consist of a phenanthroline and two carboxylate ligands each bonded in bidentate fashion. Carboxylates are ortho-nitro-2-phenyl acetate (L1) and para-chloro-2-phenyl acetate (L2). Structural study showed that both complexes possess Jahn–Teller distorted octahedral geometry. The bulk purity was assessed from the matching experimental and simulated powder XRD spectra. The results of spectroscopic techniques are consistent with each other. ESR data revealed single electron occupancy of dx2 ? y2 orbital with 2B1g as ground state typical of tetragonally distorted octahedral geometry. Electrochemical solution study showed diffusion controlled electron transfer processes with diffusion co-efficient values of 10.323?×?10–8 cm2s–1 and 0.972?×?10–8 cm2s–1 for 1 and 2. Complexes exhibited excellent DNA-binding activity studied via UV–Visible spectroscopy, cyclic voltammetry, florescence spectroscopy and viscometry yielding Kb values of 1.871?×?104 M–1 (1) and 1.577?×?104 M–1 (2), 0.38?×?104 M–1 (1) and 6.39?×?104 M–1 (2) and 2.1?×?106 M–1 (1) and 2.0?×?06 M–1 (2), respectively, for the first three techniques. Complexes possess good antifungal activity against three fungal strains.
Abstract Crystal structure of diphenylacetic acid has been solved by X-ray diffraction. The crystals are monoclinic, space group P21/c, with a = 12.254(4) ?, b = 7.2260(8) ?, c = 17.521(4) ?, β = 133.38(1)°, Mr = 212.24, V = 1127.6(5) ?3, Z = 4 and R = 0.045. A strong hydrogen bond links the molecules in dimers. The dimers are connected by weaker C–H···π and π···π interactions.
A calculation was performed for the isolated molecule and for the dimer within the Hartree-Fock (HF) level with a 6-311G(d)
basis set. In both calculations, the minimum of the energy is achieved with the phenyl rings assuming a more symmetric arrangement
around the central carboxylic plane than is experimentally observed.
Graphical Abstract In diphenylacetic acid the molecules are coupled in dimers by a strong hydrogen bonds. Weaker intermolecular interactions
involving the aromatic ring π systems join the dimers together.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献