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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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