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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

August 2018 issue

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Cover illustration: As a result of their central cavity, monohydroxy pillar[5]arenes can act as hosts for different kinds of guest molecules. This report describes the molecular and crystal structure of the host-guest complex with 1-octanamine. The complex is stabilized by C-H...O hydrogen bonding and C-H...[pi] interactions between the guest and host molecules. A water molecule engages in O-H...N and O-H...O hydrogen bonds with the amino and hydroxy groups of the guest and host, respectively, and mediates the formation of dimers. See: Al-Azemi, Vinodh, Mohamod & Alipour [Acta Cryst. (2018). E74, 1117-1120].

research communications


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In this hydrated 2,6,13,17-tetra­azoniatri­cyclo­[16.4.0.07,12]docosane tetra­chloride salt, the cation lies about an inversion center. In the crystal, N—H⋯Cl, O–H⋯Cl and N—H⋯O hydrogen bonds connect the anions, cations and water mol­ecules, forming a three-dimensional network.

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A novel mononuclear nickel complex coordinated by 2-(2-hy­droxy­eth­yl)pyridine has been synthesized and structurally characterized by X-ray diffraction techniques and photoluminescence spectroscopy. TDDFT calculations have been performed to rationalize the structure explored for this and a related polymeric Cu complex.

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The title compounds both contain a central metal atom in a distorted octa­hedral geometry coordinated equatorially by four oxygen atoms from water mol­ecules. In the MnII complex, the axial positions are occupied by a nitro­gen atom from the ligand and an oxygen atom from the sulfate anion, whereas in the CdII complex they contain two nitro­gen atoms from two different ligands and the sulfate anion only serves as the charge-balancing ion. π–π stacking between pyridine rings plays a crucial role in the mol­ecular self-assembly of the two structures.

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The structure of a GaIII complex compound with pentetic acid is reported. The complex mol­ecule is a zwitterion and the GaIII centre is bound in a slightly distorted octa­hedral coordination sphere by two amine N atoms, three carboxyl­ate O atoms and one water O atom.

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The title compounds, (CH2)nC3H2O(COOH)2 (n = 4, 5), display inter­molecular hydrogen bonding, forming a two-dimensional framework.

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The title compound is constructed from two aromatic rings (3-bromo-4-fluoro­phenyl and 3,4-di­meth­oxy­phen­yl), which are linked by a C=C—C(=O)—C enone bridge and form a dihedral angle of 17.91 (17)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds enclosing rings of R_{2}^{2}(14) graph-set motif to form layers parallel to (10\overline{1}).

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L-proline crystallized, in its zwitterionic form, without the inclusion of any solvent or water mol­ecules through the slow diffusion of diethyl ether into a saturated solution of L-proline in ethanol. In the crystal, the mol­ecules are linked via N—H⋯O hydrogen bonds, resulting in a two-dimensional network.

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The 2-ethyl­phenyl group in the title compound is disordered over two sets of atomic sites and the mol­ecules are linked into a three-dimensional array by a combination of C—H⋯O hydrogen bonds and nitro⋯π(arene) inter­actions.

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The crystal structure of [Mn(TMPA)(Ac)(CH3OH)]BPh4 (TMPA = tris­(pyridin-2-yl­meth­yl)amine, Ac = acetate, BPh4 = tetra­phenyl­borate) has been determined. The structure reveals a seven-coordinate MnII center with distorted, penta­gonal bipyramidal geometry.

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The title Schiff base compound displays a trans configuration with respect to the C=N bond, with the two benzene rings being inclined to each other by 31.90 (12)°.

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The absolute configurations of the 10 asymmetric carbons involved in the structure of the title limonoid, TS3, have been confirmed by resonant scattering. The roles of the water mol­ecules and the C—H⋯π inter­actions in the crystal packing are highlighted.

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The title compounds were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. The geometrical parameters optimized using density functional theory (DFT) calculations show a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these mol­ecular systems.

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The 5-iodo- and 5-ethynyl-substituted dimethyl isophthalates show mol­ecular frameworks with methyl carboxyl­ate moieties being tilted or perfectly planar with respect to the benzene ring, respectively. Crystal structures feature a three- or two-dimensional supra­molecular aggregation in the iodo and ethynyl derivatives, respectively, supported by C—H⋯I and C—H⋯O hydrogen bonding as well as I⋯O and π–π inter­actions.

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In the complex cation of the title compound, two RuII atoms are bridged via the carbon and oxygen atoms of an anionic CO22– carbonite ligand, resulting in an unsymmetrical dinuclear structure.


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The two IrIII atoms in the title structure have distorted octa­hedral coordination spheres, being C,N-chelated by two main 2-phenyl­pyridine ligands and N,O-chelated by one ancillary 2-[(2,4-di­meth­oxy­phenyl­imino)­meth­yl]phenolato ligand.

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2-Amino­pyridine and citric acid mixed in 1:1 and 3:1 ratios in ethanol yielded crystals of two 2-amino­pyridine citric acid salts, viz. C5H7N2+·C6H7O7 (I) and 3C5H7N2+·C6H5O73− (II). Salt I is formed by the protonation of the pyridine N atom and deprotonation of the central carb­oxy­lic group of the acid, while in II all three carb­oxy­lic groups of the acid are deprotonated and the charges are compensated for by three 2-amino­pyridinium cations.

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The crystal structure and supra­molecular inter­actions between a hy­droxy-functionalized pillarene and 1-octa­namine guest mol­ecule, which forms an inter­esting host–guest system, are reported.

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The title compound, [Ni(C14H12BrN2O)2][Ni(C13H12BrN2O)2](ClO4)2 2(MeOH) consists of two mononuclear ([Ni(HL)2]2+ and [NiL2]) complexes linked by strong hydrogen bonding [O⋯O separations of only 2.430 (5) Å], which is the shortest reported to date for such species.

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In the crystal structure of the title sulfonamide, inter­molecular N—H⋯O hydrogen bonds are present between sulfonamide groups, as well as offset π–π inter­actions.

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The mol­ecular and crystal structures of 2-iodo benzamide and 2-iodo-N-phenyl­benzamide are reported. In both crystals, N—H⋯O hydrogen bonds and C—I⋯π(ring) inter­actions stabilize the packing with additional C—H⋯π(ring) contacts found in the latter.


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The crystal structure of [Cu(DQMEA)(CH3CN)](ClO4)2 (DQMEA = N,N-bis­(2-quinolylmeth­yl)meth­oxy­ethyl­amine) has been determined. The structure reveals a five-coordinate CuII center with a distorted square-pyramidal geometry.

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The title compounds, I (HypSiBr), and II (TipSiBr), crystallized in the cubic space group Pa\overline{3} and the triclinic space group P\overline{1}, respectively. In both structures the central silicon atom is sterically hindered with bond angles that deviate from the expected 109.5° of a tetra­hedron.

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The title mol­ecule adopts the phenol–imine form. Two intra­molecular O—H⋯N hydrogen bonds each generate an S(6) ring motif. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.

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In the structure of C16H28N2SeHgCl2 the mercury atom is coordinated through two chloride anions, a nitro­gen atom and a selenium atom to make up an unusual HgNSeCl2 coordination sphere with an additional long Hg⋯N inter­action.

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The transition metal orthovanadate, Ag2Zn2Fe(VO4)3, crystallizes in an alluaudite-type structure. ZnII and FeIII atoms are statistically occupied on one general site.

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The asymmetric unit consists of a 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl­benzoate anion. The protonated nitro­gen and amino group nitro­gen atoms are involved in hydrogen bonding with the sulfonate oxygen atoms through a pair of inter­molecular N—H⋯O hydrogen bonds. The inversion-related mol­ecules are further linked by four N—H⋯O inter­molecular inter­ations to produce a complementary DDAA hydrogen-bonded array. Hirshfeld surface analysis was employed to further examine the inter­molecular inter­actions.

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The crystal structures of hydro­thermally synthesized TlGa2As(HAsO4)6, CsGa2As(HAsO4)6 and CsAl2As(HAsO4)6 were solved by single-crystal X-ray diffraction. They all crystallize in the RbAl2As(HAsO4)6 structure type (R\overline{3}c). The three compounds contain AsO6 octa­hedra assuming the topological role of M3+O6 octa­hedra.

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In the crystal, the cations and anions stacked along the b-axis direction are linked by C—H⋯Br and N—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, weak C—H⋯π (ring) inter­actions, which only involve the minor disorder component. Inversion-related Cl⋯Cl halogen bonds and C—Cl⋯π (ring) contacts also help to stabilize the packing.

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Two deprotonated mol­ecules of Z–Gly–Aib form a complex with one CaII ion, which assumes a distorted octa­hedral conformation, whereas the respective metal-free, neutral and symmetry-inverted dipeptides Z–Gly–Aib–OH are mutually hydrogen-bonded.

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The mol­ecular conformation is stabilized via intra­molecular C—H⋯O and C—H⋯N contacts. The supra­molecular structure is mainly governed by C—H⋯N hydrogen-bonded centrosymmetric dimers, C—H⋯O and C—H⋯S hydrogen bonds and S⋯π stacking inter­actions, which together lead to the formation of a layered crystal packing.

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The crystal structure of the square-anti­prismatic complex tetra­kis­(1,1,1,5,5,5-hexa­fluoro­acetyl­acetonato)hafnium(IV) is reported.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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Acta E is included in the Emerging Sources Citation Index.

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