issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

April 2016 issue

Highlighted illustration

Cover illustration: The conformation of C18H13N5O in the solid-state is quite different from that predicted by energy-minimization calculations for an isolated molecule, which may be related to the balance between intramolecular and intermolecular interactions. Further insight into the packing is provided by a Hirshfeld surface analysis. See: Shamsudin, Tan, Young, Jotani, Otero-de-la-Roza & Tiekink [Acta Cryst. (2016). E72, 563-569].

research communications


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In the title compounds, N—H⋯O hydrogen bonds lead to dimers; the dimers are linked by weak inter­actions into a three-dimensional network in one case and chains in the other.

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In the crystal of the title complex salt, the amidinium cations and the centrosymmetric ZrIV complex anions are linked by N—H⋯Cl hydrogen bonds, forming a two-dimensional network extending along the b-axis direction.

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The hydro­chloride salt of isonicotinamide has been synthesized from a dilute solution of hydro­chloric acid in aceto­nitrile and displays monoclinic symmetry (space group C2/c) at 150 K, similar to the related hydro­chloride salt of nicotinamide. An array of hydrogen-bonding inter­actions, including a peculiar bifurcated pyridinium–chloride inter­action, results in linear chains.

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An amino-functionalized chiral metal–organic framework with (10,3)-a topology has been constructed via the assembly of the achiral triconnected building block pyridine-3,5-di­carboxyl­ate and a triconnected CuII centre.

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The title compound consists of a mononuclear AgI complex, a discrete binuclear AgI complex, acetate anions, aceto­nitrile solvent mol­ecules and water mol­ecules. The mol­ecular components are linked through O—H⋯O, N—H⋯O and O—H⋯S hydrogen bonds, forming a chain structure along [100].

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The asymmetric unit of the title compound consists of one [Eu(C3H7NO)8]3+ complex cation and one α-Keggin-type [PMo12O40] polyanion. Cations and anions are linked through C—H⋯O hydrogen bonds.

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The title pyrido­pyrrolo­pyrimidine derivative is almost planar, with the benzene ring of the 4-nitro­benzyl­idene substituent inclined to the mean plane of the 8,9-di­hydro­pyrido[2,3-d]pyrrolo­[1,2-a]pyrimidin-5(7H)-one moiety by 6.8 (1)°.

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Four independent CrIII ions are present in the title structure, each situated on an inversion centre and with a distorted octa­hedral coordination sphere by six N atoms (four from a cyclam ligand in the equatorial plane and two in axial positions). The crystal packing is stabilized by extensive hydrogen-bonding inter­actions between the mol­ecular and ionic moieties.

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The sesquiterpene mol­ecule has been isolated from Indian herb A. reticulata by column chromatography over silica gel with a mixture of binary solvent ethyl acetate and hexane by gradient elution. It was recrystallized at room temperature by slow evaporation to afford suitable crystal for X-ray diffraction study. Anti­proliferative bioassay of this mol­ecule has been conducted against human ovarian cancer cell line A 2780.

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The title furan­ocoumarin, isolated from the Indian herb A. reticulata, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The two mol­ecules differ essentially in the orientation of the propenyl group at the 2-position with respect to the mean plane of the furan­ocoumarin moiety. In the crystal, the two mol­ecules are linked via O—H⋯O hydrogen bonds forming zigzag –ABAB– chains propagating along [001].

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The approximately planar (E,E)-2′,4′-di­hydroxy­aceto­phenone azine mol­ecule is located on an inversion centre and linked with di­methyl­formamide solvent mol­ecules via O—H⋯O hydrogen bonds.

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The crystal structure of bis­{bis­(azido-κN)bis­[bis­(pyridin-2-yl-κN)amine]­cobalt(III)} sulfate dihydrate is comprised of discrete [Co(dpa)2(N3)2]+ cations, SO42− anions and solvent water mol­ecules in a 2:1:2 ratio; extensive hydrogen-bonding inter­actions link the species into a three-dimensional supra­molecular framework.

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The crystal structures of two bromo–hy­droxy–benzoic acid derivatives, namely, methyl 4-bromo-2-(meth­oxy­meth­oxy)benzoate, (I), and 4-bromo-3-(meth­oxy­meth­oxy)benzoic acid, (II), are compared. Compound (II) crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal structures of both compounds, two-dimensional architectures are formed principally by C—H⋯O hydrogen bonds, and by Br⋯O inter­actions in (I) and by π–π inter­actions in (II).

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The title salts, C4H7N2+·NO3·C4H6N2, (I), and C4H7N2+·NO3, (II), are composed of hydrogen-bonded chains along [001] and [100] for (I) and (II), respectively.

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The title complex is a centrosymmetric dimer with a copper–copper distance of 4.0408 (3) Å. The Cu ions in the dimer are bridged by two triazole rings and oxygen donor ligands from water mol­ecules and nitrate anions in a distorted octa­hedral coordination geometry.


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The cuprate anion in the title compound is located about a threefold rotation axis and hence forms an almost planar Cu33-O)-core, where the μ3-O atom is located 0.12 Å above the Cu3 plane.

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Tetra­sodium hepta­(cobalt/aluminium) hexa­(arsenate/phosphate) is a new member of the isostructural family of compounds with the general formula A4M7(XO4)6 (A: Na, K; M: Ni, Co; X: P, As). The proposed structural model is based both on a careful investigation of the crystal data, as well as validation tools by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) calculations.

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The CoII atom in the crystal structure of di­aqua­bis­(N,N-di­ethyl­nicotinamide)­bis­(2,4,6-tri­methyl­benzoato)cobalt(II) is located on an inversion centre and exhibits a slightly distorted octa­hedral N2O4 coordination set. Hydrogen bonds of the type O—H⋯O and C—H⋯O lead to the formation of a three-dimensional network.

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The title salt, [Mn(C4H11NO2)2](C7H6NO2)2, contains a centrosymmetric cation with the Mn2+ ion coordinated octa­hedrally by two tridentate di­ethano­lamine (DEA) ligands. The cations are connected to the anions through O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional network structure.

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The synthetic spinel Li0.64Fe2.15Ge0.21O4 shows a partially inverse cationic arrangement with Ge4+ on the tetra­hedral sites and Li+ on the octa­hdral sites. Iron is in the trivalent state and is distributed over both type of sites.

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The title structure has been redetermined from the data published by Benali-Cherif, Falek & Direm [Acta Cryst. (2009), E65, o3058–o3059]. The improvement of the present redetermination consists in the discovery of the disorder of one of the H atoms with occupancies equal to 0.55 (2) and 0.45 (2), respectively. These H atoms are involved in an N⋯N hydrogen bond and are shifted towards its centre.

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The title structure, 2-amino-4,6-di­meth­oxy­pyrimidine-(μ2-hydrogen)-4-amino­benzoate, has been redetermined from the data published by Thanigaimani, Mu­thiah & Lynch [Acta Cryst. (2006), E62, o2976–o2978]. The improvement of the present redetermination consists in a released geometry of the primary amine groups, which were originally been assumed as planar, as well as in a redetermination of the position of the hy­droxy H atom. This H atom, whose parameters were originally constrained, turns out to be situated about the centre of the O⋯N hydrogen bond in two disordered positions, each with 0.5 occupancy.

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Two almost planar residues in the title thione are orientated perpendicularly [dihedral angle = 82.72 (5)°]; the conformation about the imine bond is E. In the crystal, centrosymmetric aggregates are formed via {⋯HNCS}2 synthons which are linked into supra­molecular layers by C—H⋯O inter­actions.

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The title compound consists of a substituted 2-[(E)-2-aryl­ethen­yl]-3-aryl­quinazolin-4(3H)-one skeleton. The substituents at the ethyl­ene fragment are located in trans positions. In the crystal, mol­ecules are connected via O—H⋯O hydrogen bonds forming a 21 helix propagating along the a-axis direction.

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The complex cation of the title salt, [Cd(C6H15NO3)2](C9H6NO3S)2, has a CdII atom coordinated in a bicapped trigonal–prismatic fashion by two tetra­dentate tri­ethano­lamine (TEA) ligands. The supra­molecular inter­actions between cations and anions lead to a two-dimensional network structure parallel to (001).

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In the title compound, the hydrogen phosphate anions are linked by O—H⋯O hydrogen bonds into chains parallel to [100]. The inorganic anionic chains and the organic cations are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming a two-dimensional supra­molecular network extending parallel to (001).

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In the title compound, [Pd(C11H9N)(C13H14N2)Cl2], the PdII ion is coordinated by two Cl anions, one carbene C atom and one pyridine N atom in a slightly distorted square-planar geometry. In the crystal, the mol­ecules are linked through weak C—H⋯Cl hydrogen bonds into a tape structure.

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Trinuclear nickel complexes have been isolated and characterized. These complexes resulted from reaction with the constrained α–β dioxime congener of phenanthrene-9,10-dione.

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Bis[2-(pyridin-2-yl)phen­yl]rhodium(III) complexes bearing aceto­nitrile or monodeprotonated thyminate (Hthym) were characterized by X-ray analysis, and in the latter complexes it was revealed that Hthym coordinated to an RhIII centre through the N1 atom together with a hydrogen-bonded methanol or ethanol co-ligand in the cis position.

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The one-dimensional coordination polymer, self-assembled from bis­(acetyl­acetonato)cobalt(II) units as metal–complex connectors and 1,4-di­aza­bicyclo­[2.2.2]octane (DABCO) as linkers, can serve for a comparative investigation of the magnetic behaviour of analogous compounds. Space filling more symmetric than atom positions leads to pronounced orientational disorder for the DABCO ligand.

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The asymmetric unit of the title compound comprises two independent 5-fluoro­cytosine mol­ecules and one half-mol­ecule of melamine. The 5-fluoro­cytosine mol­ecules are linked through two different homosynthons; one is formed via a pair of N—H⋯O hydrogen bonds and the second via a pair of N—H⋯N hydrogen bonds. The 5-fluoro­cytosine and melamine mol­ecules inter­act via N—H⋯O, N—H⋯N and N—H⋯O, N—H⋯N, C—H⋯F hydrogen bonds.

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In the title compound, two imidazolyl groups are separated by a zigzag –CH=N—N=CH– linkage. Each mol­ecule forms four N—H⋯N hydrogen bonds with two neighbouring mol­ecules to constitute a one-dimensional ladder-like structure along the a axis.

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The crystal structure of the title compound shows that the 1,2-di­amino­cyclo­hexane fragment has a chair conformation with the N atoms in an anti­periplanar conformation. The packing is stabilized via N—H⋯Br, C—H⋯Br and C—H⋯π inter­actions.

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The terminal rings in the title compound have an anti disposition in contrast to a syn conformation calculated in the energy-minimized structure. Supra­molecular layers in the ab plane and sustained by methyl­ene-C—H⋯N(triazol­yl) and carbo­nitrile-N⋯π(benzene) inter­actions feature in the mol­ecular packing.

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The title compound, which comprises an isoquinolinium cation and 5-(2,4-di­nitro­phen­yl)-1,3-di­methyl­babriturate anion, exhibits anti­convulsant and hypnotic activities. 3D Hirshfeld surface analysis establishes the predominant O⋯H/H⋯O inter­molecular contacts in the crystal lattice.

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The crystal structures of three N-(aryl­sulfon­yl)-4-fluoro­benzamides, namely 4-fluoro-N-(2-methyl­phenyl­sulfon­yl)­benzamide, (I), N-(2-chloro­phenyl­sulfon­yl)-4-fluoro­benzamide, (II), and N-(4-chloro­phenyl­sulfon­yl)-4-fluoro­benzamide monohydrate, (III), are described and compared with related structures. The conformation of the three mol­ecules is very similar with the aromatic rings being inclined to one another by 82.83 (11) and 85.01 (10)° in the two independent mol­ecules of (I), 89.91 (10)° in (II) and 81.82 (11)° in (III).

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Enanti­opure imines synthesized starting from 2-naphthaldehyde and chiral liquid amines were characterized by X-ray diffraction.

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The title mol­ecule consists of an Re(CO)3+ fragment, an aqua ligand and one N,O-chelating valinate anion to complete a slightly distorted coordination sphere.

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The extended structure consists of infinite [010] chains linked by Ow—H⋯O (w = water) hydrogen bonds. These chains are cross-linked by the dications via N—H⋯Ow and weak C—H⋯O hydrogen bonds, thus forming a three-dimensional supra­molecular network. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint maps reveal that the structure is dominated by H⋯O/O⋯H and H⋯H contacts.

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In the title compound, the symmetry-unique terminal CuII ion is O,N,N′-coordinated by a 2-{[(2,2,6,6-tetra­methyl­piperidin-4-yl)imino]­meth­yl}phenolate ligand and an O atom from an acetate group in a slightly distorted tetra­hedral coordination environment. The symmetry-unique central CuII ion is coordinated by a different O atom of the same acetate group and by four bridging acetate ligands, which connect the asymmetric unit into a dimeric complex and form a slightly distorted square-pyramidal coordination environment.

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The geometry of the title hemibi­quinone is different from previous examples and may be correlated with the weak inter­actions in the crystal.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

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