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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

June 2015 issue

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Cover illustration: Anhydrous alkaline-earth perchlorates have important uses in electrochemistry, but due to the difficulty in growing single crystals, little is known about their structures. Lee, Kang, Lim & Hong [Acta Cryst. (2015). E71, 588-591] dehydrated a sample of [Ba(ClO4)2·xH2O] and determined the structure of Ba(ClO4)2 ab initio from laboratory powder X-ray data to reveal a new structure type built up from corner- and edge-sharing BaO12 and ClO4 polyhedra.

research communications


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The title compound has an E conformation with respect to the azomethine C=N bond and the aromatic rings are inclined to one another by 3.29 (4)°. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming zigzag chains along [10-1].

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Three thio­chromeno[4,3-b]pyrrole esters have very similar conformations. Structurally two of the compounds differ only by the substituent on the benzene ring, i.e. 4-iso­propyl­phenyl and o-tolyl, while two of the compounds differ only in that one has a pyrrole ring and one has an isoxazole ring.

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In the title compound, the Ni2+ cation is coordinated by two deprotonated amido N atoms and two carboxyl­ate O atoms, setting up a square-planar coordination environment. The cations and the anion are linked by weak intra- and inter­molecular C—H⋯O and C—H⋯F hydrogen bonds.

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The structures of three disaccharide mol­ecules, precursors to novel therapeutics, as determined from weakly diffracting crystals are presented. The crystal packing depends mainly on weak C—H⋯O hydrogen-bond inter­actions, augmented by C—H⋯π contacts in the best-defined structure.

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The previously unknown crystal structure of barium perchlorate anhydrate, determined and refined from laboratory X-ray powder diffraction data, represents a new structure type. The structure can be described as a three-dimensional polyhedral network resulting from the corner- and edge-sharing of BaO12 polyhedra and ClO4 tetra­hedra.

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High-precision structural parameters for cubic Na2MoO4 and Na2WO4 are reported based on refinement of high-resolution time-of-flight neutron powder diffraction data. Complementary Raman spectra are also provided.

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The anionic framework of (Na0.4,Li0.6)(Fe,Li2)(MoO4)3 is built up from two distinct MO6 octa­hedra, each containing disordered Li+ and Fe3+ ions, and two MoO4 tetra­hedra, which link by vertex-sharing of their O atoms. These tetra­meric units are further linked by sharing edges between octa­hedra and by formation of M—O—Mo (M = Fe/Li) bridges, forming ribbons propagating in the [100]. The ribbons are cross-linked in both the b- and c-axis directions, giving rise to a three-dimensional framework having [100] tunnels in which the monovalent Na+/Li+ cations lie.

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The title aryl­sulfonyl glycinyl hydrazone Schiff base compound crystallizes as a monohydrate. In the crystal, a series of O—H⋯O and N—H⋯O hydrogen bonds leads to the formation of corrugated sheets lying parallel to (100).

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The crystal stucture of 3-amino-4-nitro­benzyl displays intra­molecular resonance-assisted hydrogen bonding between the ortho amino and nitro groups in addition to an inter­molecular network of hydrogen bonding and π-stacking.

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Five closely related (2-chloro­quinlin-3-yl)methyl ethers all exhibit different patterns of direction-specific inter­molecular inter­actions, leading to the formation of different types of chain in four of them and sheets in the fifth.

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The title mol­ecular salt, consists of a sulfamethoxazolium (SMZ) cation and a 3,5-di­nitro­salicylate (DNS) anion, which are linked by an N—H⋯O hydrogen bond. In the crystal, the cations and anions are linked via N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds, forming a three-dimensional framework.

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In the cation of the title mol­ecular salt, the N atom is protonated with sp3-hybridization and has a tetra­hedral geometry. In the crystal, the cations are bridged by the Cl anions via N—H⋯Cl hydrogen bonds, forming four-centred inversion dimers with an R_{4}^{2}(8) ring motif.

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The structure of a previously unknown form of di­chlorido­(4,4′-dimethyl-2,2′-bi­pyridine)­copper(II) was obtained via a DMSO-mediated dehydration of Cu(4,4′-dimethyl-2,2′-bi­pyridine)­copper(II)·0.25H2O. The crystal structure reveals chloride-bridged copper(II) chains connected via inter­molecular C—H⋯Cl hydrogen bonds.

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To investigate the predominant inter­molecular inter­actions in 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts, five salts were prepared and crystallographically characterized. The halide ions generally inter­act with the H atoms of the triazolium cation forming extended sheets. When the aryl ring lies on the plane of the triazolium cation, the cationic core formed two-dimensional networks that lead into layer-like assembled structures. The triazolium core exhibits π–π inter­actions with the iodide and/or the aryl ring of another layer. The melting-point temperatures of each salt were also determined.

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The structure of CsCrAs2O7 can be described as a three-dimensional [CrAs2O7] anionic framework in which the Cs+ cations are located in empty channels running along [001].

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The compound with the idealized composition Ba2CaFeAl2F14 crystallizes in the usovite structure type. Two models with different treatment of the disordered Fe site are presented.

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The packing of the title compound features N—H⋯Cl hydrogen bonds and π–π stacking inter­actions, which form one-dimensional chains of mol­ecules parallel to [001] further linked via N—H⋯O inter­actions.

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The polyanion in K5[H2PtV9O28]·9H2O has approximate mm2 (C2v) symmetry. The two platinum-bound μ2-O atoms are protonated in the polyanion. The heteropolyanions form inversion-generated dimers, {[H2PtV9O28]2}10−, held together by μ2-O—H⋯μ2-O and μ2-O—H⋯μ3-O hydrogen bonds.

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The centrosymmetric CrIII ion in the title compound shows a distorted octa­hedral coordination with four N atoms of two ethane-1,2-di­amine ligands in the equatorial plane and two N-coordinated NCS groups in trans-axial positions. The ethane-1,2-di­amine ligand in the complex cation and the ClO4 anion are both disordered.

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The crystal structures of four indole derivatives with various substituents at the 2-, 3- and 5-positions of the ring system are described. The dominant inter­molecular inter­action in each case is an N—H⋯O hydrogen bond, which generates either chains or inversion dimers. Weak C—H⋯O, C—H⋯π and π–π inter­actions occur in these structures but there is no consistent pattern amongst them. Two of these compounds act as modest enhancers of CB1 cannabanoid signalling and two are inactive.

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In the crystal structure of 1-[(6-chloro­pyridin-3-yl)sulfon­yl]-1,2,3,4-tetra­hydro­quinoline, the tetra­hydro­pyridine ring of the quinoline system adopts a half-chair conformation and the bond-angle sum at the N atom is 350.0°.

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The structure of (NH4)[La(SO4)2(H2O)] comprises LaO9 polyhedra and SO4 tetra­hedra, which are linked by common edges and vertices, forming a three-dimensional network with the hydrogen-bonded NH4+ ions in the cavities.

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The N-[3-(di­methyl­amino)­prop­yl]-N′-(2-hy­droxy­phen­yl)oxamide trianion bridges two CuII cations to form the binuclear complex, in which the CuII cations have distorted square-planar and square-pyramidal coordination geometries.

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The anhydrous tryptaminium salts of isomeric (2,4-di­chloro­phen­oxy)acetic acid and (3,5-di­chloro­phen­oxy)acetic acid give one-dimensional hydrogen-bonded chain structures which differ both in their cation–anion conformations and modes of inter-ion inter­action.

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Reactions of L- and DL-proline with CaI2 yields two crystalline products. The zwitterionic proline bridges the Ca cations with its carboxyl­ate group in different coordination modes to form one-dimensional coordination polymers.

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The crystal structure of 1,1,2,2-tetra­chloro­ethane (TCE)-solvated 1,13,14-tri­aza­dibenz[a,j]anthracene (dibenzo[c,h]-1.9,10-anthyridine, dbanth) was determined by X-ray diffraction study. Two H atoms in the solvated TCE mol­ecule form inter­molecular C—H⋯(N,N) hydrogen bonds with three N atoms in dbanth. π–π inter­actions link the dbanth mol­ecules to form a one-dimensional columnar structure.

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In the title salt, [Zn(C8H4NO2)(C6H6N2O)(H2O)3](C8H4NO2), inter­molecular O—H⋯O hydrogen bonds link two of the coordinating water mol­ecules to two free 4-cyano­benzoate anions. N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds link the mol­ecular components, enclosing R_{2}^{2}(12), R_{3}^{3}(8) and R_{3}^{3}(9) ring motifs and forming layers parallel to (001).

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During synthesis of the corresponding aldehyde, 4-(tri­methyl­germ­yl)benzoic acid was obtained as a side-product. It crystallizes with two independent mol­ecules in the asymmetric unit which exhibit slightly different geometries. In the crystal structure, centrosymmetric hydrogen-bonded dimers of the mol­ecular pairs are formed.

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The transition-metal orthophosphate Na1.67Zn1.67Fe1.33(PO4)3 cristallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are then built up from [M2O10] (M = Fe/Zn) units alternating with [ZnO6] octa­hedra. This structure is characterized by a cationic disorder in one tunnel and in the general position.

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Two new nickel and copper tri­cyano­methanide (tcm) complexes with 1,4,7,10-tetra­aza­cyclo­dodecane (cyclen) as a co-ligand have been synthesized and structurally characterized.

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The title compound, [Ag2(CN)3(C9H8N2)2], is a mixed-valence disilver mol­ecular complex. The Ag+ ion has the expected linear coordination geometry, while the Ag2+ centre is six-coordinated with a distorted [AgN5C] octa­hedral geometry. This compound belongs to class 1 or class 2 complexes in the Robin–Day classification.

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The title compound, [MoO2(C14H9N2O2Br)H2O]·C3H7NO, has a three-dimensional supra­molecular arrangement via a number of inter­molecular C—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds, as well as C—H⋯π and π–π inter­actions.

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In the title complex, the CuII atom exhibits a square-planar coordination geometry and is located on a crystallographic inversion centre, leading to a trans configuration of the N,S-chelating ligands.

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The binuclear coordination polymer consists of two nickel cations with different coordination environments. One has a square-planar environment whereas the other has an octa­hedral environment. Cyanide ligands bridge the cations into a polymeric layer structure.

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Mol­ecules of 1-ethyl-5-iodo­indolin-2-one are arranged in columns extending along the a axis and inter­act with the mol­ecules in adjacent columns via inter­molecular C—H⋯O hydrogen bonds and I⋯I short contacts. A one-dimensional zigzag iodine chain along the a axis can be recognized between two neighbouring columns.

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In the title salt, [Cu(C4H12P2S2)2]BF4, both diphosphine di­sulfide mol­ecules bind to the CuI atom as chelating ligands via the S atoms, forming a monovalent cation with a slightly distorted tetra­hedral coordination around the CuI atom. The ligand chelate rings are twisted in opposite directions, with one in the λ and one in the δ configuration. In the crystal, possible C—H⋯F hydrogen bonds may stabilize the orientation.

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In the title indole derivative, the chloro­phenyl ring is almost perpendicular to the indole moiety, making a dihedral angle of 87.59 (6)°. In the crystal, mol­ecules are linked via C—H⋯π inter­actions, forming C(9) chains along the [10\overline{1}] direction.

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In the crystal of title mol­ecular salt, the protonated N atom of the 4-methyl­morpholin-4-ium cation forms a hydrogen bond with a carbonyl O atom of the barbiturate anion. This N—H⋯O hydrogen bond contributes to the good stability of the reported salt, which exhibits noticeable anti­convulsant and hypnotic activity.

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The crystal structure of seleno-L-cystine, in its hydro­chloric acid salt, is isotypic with the common analogue with Se atoms replaced by sulfur, i.e. L-cystine hydro­chloride.

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The title compound, an aryl­sulfonyl glycinyl aryl hydrazone Schiff base, crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, a series of N—H⋯O and C—H⋯O hydrogen bonds and C—H⋯π and slipped parallel π–π inter­actions link the mol­ecules, forming a three-dimensional structure.

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inorganic compounds


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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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