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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

July 2016 issue

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Cover illustration: A tetrahedral silver(I) molecule comprising coordinated bromide, two phosphanes and an S-bound benzenecarbothioamide is found in the compound (benzene­carbo­thio­amide-[kappa]S)bromido­bis­(tri­phenyl­phosphane-[kappa]P)silver(I). Stability to the coordination geometry is afforded by a hydrogen-bonded S(6) loop, i.e. {...BrAgSCNH...} leading to a quasi-chelate ring. Intermolecular N-H...Br, C-H...Br and C-H...[pi] interactions stabilize the molecular packing; these have also been analysed by Hirshfeld surface analysis. See: Ruangwut, Saithong & Pakawatchai [Acta Cryst. (2016). E72, 984-987].

research communications


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The mol­ecular structure of Ag2(SCN)2(NH3)4 consists of [Ag(SCN)(NH3)2]2 dimers with an Ag⋯Ag separation of 3.0927 (6) Å.


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The asymmetric unit of the monomeric cobalt complex, [Co(C11H13O2)2(C6H6N2O)2(H2O)2]·2H2O, contains one half of the complex mol­ecule, one coordinating and one non-coordinating water, one 4-tert-butyl­benzoate (TBB) ligand and one nicotinamide (NA) ligand; the Co atom lies on an inversion centre. The coordinating water mol­ecules are hydrogen bonded to the carboxyl O atoms [O ⋯ O = 2.6230 (17) Å], enclosing an S(6) hydrogen-bonding motif, while inter­molecular O—H⋯O hydrogen bonds link two of the non-coordinating water mol­ecules to the coordinating water mol­ecules and NA anions. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules, enclosing R_{2}^{2}(8), R_{2}^{2}(10) and R_{4}^{4}(12) ring motifs, forming layers parallel to (001).

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A cyanide-bridged anionic three-dimensional network solid is described, with mol­ecular formula {Cu2(CN)3}. Charge neutrality is provided by guest N-protonated N,N-di­ethyl­ethano­lamine mol­ecules.

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The title compound, [Sn(C4H9)2(C6H5COO)2], was synthesized in order to study the inter­action between di-n-butyl­tin(IV) oxide and some carb­oxy­lic acids. Di-n-butyl­tin(IV) dibenzoate, nBu2Sn(obz)2, exhibits the same structural features as other diorganotin(IV) dibenzoates characterized by an unsymmetrical bidentate bonding mode [Δ(Sn—O) ≃ 0.4 Å] of the two benzoate groups to tin.

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The title compound is a resolved chiral ester derivative of mandelic acid containing an acetate group and a carb­oxy­lic acid group, which engage in inter­molecular hydrogen bonding, forming chains extending parallel to [001].

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The title salt consists of isolated octa­hedrally shaped [Mn(DMSO)6]2+ cations (DMSO is dimethyl sulfoxide) and two I anions, held together through weak C—H⋯I inter­actions.

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In [Co(C8H8BrN4O)2]NO3·C3H7NO, the ligand mol­ecules are deprotonated at the phenol O atom and octa­hedrally coordinate the CoIII atoms through the azomethine N and phenolate O atoms in a mer configuration. In the crystal lattice, the cations are arranged in layers in the ab plane divided by the nitrate anions and solvent mol­ecules. All of the amine H atoms are involved in hydrogen bonding to nitrate, DMF or ligand O atoms or to one of the Br atoms, forming two-dimensional networks.

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In the title trans-di­chlorido­platinum(II) complexes, the central PtII atom is further coordinated by the p-chloro­aniline N atom and ethyl­enic double bond of alkyl­eugenoxyacetate.

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In the title solvate, the oxamide derivative presents the same conformation as in the unsolvated mol­ecule, but the lattice solvent introduces disorder for various functional groups.

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The crystal structure consists of discrete tetra­hedral complexes, that are linked by inter­molecular N—H⋯O, C—H⋯O and N—H⋯O hydrogen bonding.

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Three coumarin derivatives display intra­molecular N—H⋯O and weak C—H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol­ecules. The supra­molecular structures feature C—H⋯O hydrogen bonds and π–π inter­actions, as confirmed by Hirshfeld surface analyses.

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In the crystal of the title compound, a supra­molecular sheet structure is formed through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds.

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The mol­ecular structure of the piperazine[5,10,15,20-(tetra­phenyl­benzoate)porphyrinato-κ4N]zinc(II) complex is composed of parallel pairs of layers with an inter­layer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å.

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The crystal structure of disodium hydrogen citrate sesquihydrate has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques.

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In the title compound, C34H28O4, the cyclo­hexa­diene ring has a screw-boat conformation. All four phenyl rings in the two independent mol­ecules are arranged in a propeller-like conformation. The two mol­ecules exhibit S,R- and R,S- chirality and are connected via C—H⋯O inter­molecular inter­actions.

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The title p-hy­droxy Schiff base, is the product of a condensation reaction between benzocaine and vanillin. The benzyl­idine and benzoate rings are inclined to one another by 24.58 (8)°, and the conformation about the C=N bond is E.

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The title compounds C17H14BrNO2 (I), and C17H15NO3 (II), were obtained from the reaction of 6-meth­oxy-3,4-di­hydro-2H-naphthalen-1-one and 2-bromo­nicotinaldehyde in ethanol. Compound (I) was the expected product and compound (II) was the oxidation product from air exposure.

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The crystal structure of ruizite, ideally Ca2Mn3+2[Si4O11(OH)2](OH)2·2H2O was redetermined based on single-crystal X-ray diffraction data of a natural sample from the Wessels mine, Northern Cape Province, South Africa, in space group C2. All non-H atoms were refined with anisotropic displacement parameters and all hydrogen atoms were located, improving upon previous results and yielding a significantly lower R factor.

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The weak inter­molecular inter­actions in two indole derivatives are described.

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In the crystal, a combination of N—H⋯O and O—H⋯O hydrogen bonds links the mol­ecules of the title compounds into a chain of rings.

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The reaction of AgI with the pyridyl­imidazol ligand 4-(1-(5′-isopropyl-[1,1′:3′,1′′-terphen­yl]-2′-yl)-1H-imidazol-2-yl)pyridine, afforded a nitrate-free one-dimensional looped-chain polymeric structure. The AgI cation adopts a highly distorted tetra­hedral geometry coordinated by two pyridine N atoms and two imidazole N atoms from four individual ligands.

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The central cyclo­hexane ring has a chair conformation. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming layers parallel to (100).

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The title isonicotinohydrazides adopt an E conformation about the C=N bonds and in each mol­ecule there is an intra­molecular O—H⋯N hydrogen bond, forming an S(6) ring motif. In the crystals of both compounds, zigzag chains are formed via N—H⋯N hydrogen bonds, in the [10\overline{1}] the first compound and [010] for the other.

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The mononuclear complex exhibits a distorted tetra­hedral coordination geometry about the metal atom, arising from one S atom of the benzene­carbo­thio­amide ligand, two P atoms of two tri­phenyl­phosphane mol­ecules and one bromide ion. An intra­molecular N—H⋯Br hydrogen bond is observed and in the crystal structure, inversion dimers linked by pairs of N—H⋯Br and C—H⋯Br hydrogen bonds are observed. In addition, C—H⋯π inter­actions occur, leading to [101] chains.

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We report the syntheses and characterization of three solution-processable phen­oxy silicon phthalocyanines (SiPcs). The π–π inter­actions between the aromatic SiPc cores were studied. In all three cases, the solubility of the mol­ecules was increased by the addition of phen­oxy groups while maintaining π–π inter­actions between the aromatic SiPc groups.

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The title compound crystallizes in the space group P63mc and is isotypic with Li2SnMo3O8 and Li2InMo3O8. Its crystal structure contains triangular Mo3 clusters units whereby the tetra­valent oxidation state of the germanium atom leads to 8 electrons per Mo3 cluster.

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In the crystal of the inner salt of the title compound, N—H⋯O and C—H⋯O hydrogen bonds form an R_{2}^{2}(9) ring motif.

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The vanadium(IV) atom in the title compound is located on a twofold rotation axis and has a distorted octa­hedral coordination sphere made up from two symmetry-related oxalate ligands, one vanadyl O atom and a water mol­ecule.

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The title compound crystallizes with a trans-O—P⋯P—S geometry of the groups either side of the C=C double bond.

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A copper(II) complex of a pyridine-containing macrocycle (PyMAC) reveals a six-coordinated octa­hedral CuII complex with a tetra­dentate amino­pyridine macrocycle ligand surrounding the metal centre in a square-planar geometry. Two weakly bound perchlorate counter-ions occupy the axial sites above and below the macrocyclic plane.

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The title structure represents the tetra­gonal polymorph (the other known structure being monoclinic) and is isotypic with its [MBr4] analogues (M = Co, Ni, Zn).

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The transition metal orthovanadates Na2(Fe/Co)2Co(VO4)3 and Ag2(Fe/Co)2Co(VO4)3 are isotypic and crystallize in an alluaudite-type structure.

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The title compound has a bi­cyclo­[2.2.2] structure with the P atom at the prow and the bridge-head C atom, with the bonded methyl group, at the stern. The three six-membered rings in the bi­cyclo­[2.2.2] structure have essentially identical good boat conformations.

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The title mol­ecule is curved as seen in the dihedral angle [27.4 (2)°] between the outer rings. Supra­molecular chains about a 41 screw axis are formed by amide-N—H⋯O(carbon­yl) hydrogen bonding.


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The structures of two zinc complexes containing bidentate benzene-1,2-di­amine ligands are reported. (Benzene-1,2-di­amine-κ2N,N′)di­chloro­idozinc displays a distorted tetra­hedral geometry. The 1:1 co-crystal salt trans-di­aqua­bis­(4,5-di­methyl­benzene-1,2-di­amine- κ2N,N′)zinc chloride 4,5-di­methyl­benzene-1,2-di­amine exhibits a tetra­gonally distorted octa­hedral zinc coordination sphere.

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In the title salt, the cations and anions are linked through O—H⋯O,N—H⋯O, N—H⋯N and π–π stacking inter­actions, forming double layers parallel to (101). Weak C—H⋯O and C—H⋯S hydrogen bonds connect the double layers into a three-dimensional network.

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The crystal structure of bis­(tetra­methyl­guanidinium) tetra­chlorido­cuprate(II) contains distorted tetra­hedral [CuCl4]2− anions and tetra­methyl­guanidinium cations held together through N—H⋯Cl and C—H⋯Cl hydrogen bonds.

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The crystal structure of the new non-centrosymmetric organic–inorganic hybrid salt (C8H12NO)2[ZnCl4], consists of 4-meth­oxy­benzyl­ammonium cations sandwiched between tetra­chlorido­zincate anionic layers running parallel to the ac plane.

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The title compound, C15H11NO4, crystallizes in two polymorphic forms, centrosymmetric monoclinic and chiral ortho­rhom­bic. The geometry of the mol­ecules in the two polymorphs is slightly different, possibly due to inter­molecular inter­actions. A number of C—H⋯O inter­molecular inter­actions, involving both O atoms of the nitro as well the benzoyl groups, stabilize the crystal structures.

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The crystal structure of a new polytype of magnesiotaaffeite-2N′2S is described. The S (Mg2Al4O8) and N′ (BeMgAl4O8) modules have the stacking sequence NSSN′′.

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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