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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

July 2015 issue

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Cover illustration: Chiral molecular conductors can display interesting properties such as the magneto-chiral anisotropy effect. To access these materials, a straightforward a priori approach consists of combining, through electrocrystallization experiments, chiral counter-anions, existing in enantiopure form, to TTF-based radical-cations. Electro-oxidation of tetramethyltetrathiafulvalene (TMTTF) in the presence of the chiral anion (1S)-camphor-10-sulfonate (S-camphSO3-), in tetrahydrofuran/water medium, afforded the title 1/1 salt, formulated as TMTTFS-camphSO3·2H2O. In this salt, two types of TMTTF units are present as TMTTF.+ radical cations forming one-dimensional stacks in which they are associated two by two, forming dimers with short S...S contacts. The S-camphSO3- anions also form stacks and are connected with each other via O-H...O hydrogen bonds. See: Sommer, Allain, Mézière, Pop & Giffard [Acta Cryst. (2015). E71, 748-751].

research communications


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The title compound, has an E conformation about the C=N bond and the mol­ecules is planar (r.m.s. deviation for all non-H atoms = 0.021 Å). In the crystal, the lattice water mol­ecule (Ow) links the mol­ecules via Ow—H⋯O, Ow—H⋯N and N—H⋯Ow hydrogen bonds, forming sheets lying parallel to (100).

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In the crystal of the title co-crystalline adduct, the 1,3,6,8-tetra­aza­tri­cyclo­[4.4.1.13,8]dodecane (TATD) and 4-chloro-3,5-di­methyl­phenol are linked by inter­molecular O—H⋯N hydrogen bonds and C—H⋯π inter­actions.

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The title compound crystallized with two independent mol­ecules (A and B) in the asymmetric unit. In the crystal, separate chains of A and B mol­ecules, propagating along the b-axis direction, are formed via N—H⋯O, C—H⋯S and C—H⋯O hydrogen bonds

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In the title compounds, the planes of the two aromatic rings are inclined to one another by 7.60 (8) and76.19 (8)°. In the crystals of both compounds, mol­ecules are linked via N—H⋯O hydrogen bonds, forming chains along [010].

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In this salt, two types of TMTTF units are present as TMTTF.+ radical cations which form one-dimensional stacks in which they are associated two by two, forming dimers with short S⋯S contacts. The S-camphSO3 anions also form stacks and are connected with each other via O—H⋯O hydrogen bonds. The columns of cations and anions are connected through C—H⋯O hydrogen bonds.


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The title compound has a disordered structure with two equally populated conformations of the amine fragment. A pair of weak C—H⋯O inter­molecular inter­actions between the CH2 and SO2 groups gives a one-dimensional supra­molecular structure running along the a-axis direction.

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The crystal structure of the title compound consists of an equal mixture of the cluster units Mo6Sei8Sea6 and Mo9Sei11Sea6 separated by deficient In+ and Sc3+ cations.

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In the title compound, the central pyrazole ring adopts a twisted conformation on the –CH—CH2– bond and its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with the attached thio­phene and toluene rings, respectively. In the crystal, mol­ecules are linked by N—H⋯S hydrogen bonds, forming chains propagating along [010].

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The title fused heterocycles arose from an unexpected intra­molecular cyclization reaction. Each mol­ecule features an intra­molecular O—H⋯O hydrogen bond. In the crystal, chains mediated by C—H⋯O inter­actions arise.

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The structure of the title compound, consists of a tert-butyl­calix[4]arene with a five-carbon bridge connecting two proximal phenolic O atoms, and with a bromo­pent­oxy chain on one of the remaining phenolic O atoms.

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Between the tosyl­ate anions and the octa­hedral complex cations consisting of FeII, four aqua and two N-bound 2-chloro­pyrazine ligands, weak O—H⋯O as well as π–π inter­actions play important roles in the mol­ecular self-assembly, resulting in the formation of a three-dimensional structure.

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The NiII atom in the title compound, bonded to four N atoms of the aza­macrocylic ligand and two N atoms of the thio­cyanate ions, shows a slightly distorted octa­hedral coordination geometry. In the crystal, mol­ecules are connected by hydrogen bonds, forming chains along the b-axis direction.

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The 1,10-phenanthrolinium cation and 3-hy­droxy-2,4,6-tri­nitro­phenolate anion are held together through an N—H⋯O hydrogen bond. In the crystal, cation–anion pairs are connected by C—H⋯O hydrogen bonds, forming a chain structure along [101]. Spectroscopic data also support the formation of a mol­ecular salt. Sensitivity tests and thermal testing indicate that it is an insensitive high energy density material (IHEDM).

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Nonavanadoplatinate [PtIVV9O28]7−, which is the first heteropolyoxovanadate in the deca­vanadate framework, [V10O28]6−, has been investigated crystallographically. The title compound, Na9[H2PtIVV9O28][H3PtIVV9O28]·40H2O, was obtained by a hydro­thermal reaction at pH = 2 and contains two different protonated heteropolyoxovanadates.

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In a new Ba–Zn dimeric coordination complex which has 2-meth­oxy­ethanol as well as tri­phenyl­acetate and chlorido ligands, the BaO8Cl and ZnO2Cl2 complex centres are separated by 3.9335 (1) Å and are connected through two carboxyl O,O1 bridges and one bridging chloride anion.

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The title compound is twisted in such a way that the almost planar [Car—C(=O)—N(H)—C(H2] and [C(H2)—C(=O)N(H)—N=C(H)—Car] segments are inclined to on another by 77.36 (8)°, while the benzene rings are inclined to one another by 89.69 (9)°. In the crystal, mol­ecules are linked via pairs of N—H⋯O hydrogen bonds, forming inversion dimers which are linked by O—H⋯O hydrogen bonds, involving the crystal water mol­ecule, forming chains propagating along the a-axis direction.

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High-precision structural parameters for Na2MoO4·2D2O and Na2WO4·2D2O 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 crystal structure of the title compound, previously reported as `Pd20Sn13' on basis of powder X-ray data, was redetermined on basis of single-crystal X-ray data, resulting in a model with higher precision and accuracy.

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Metronidazole (MET) reacts with HAuCl4·H2O to give metronidazolium tetra­chlorido­aurate(III), [H(MET)][AuCl4], in which the cation and anion are linked via an O—H⋯Cl hydrogen-bonding inter­action.

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NaMg3(PO4)(HPO4)2 crystallizes in the alluaudite-type structure. Two types of [MgO6] octa­hedra, one [NaO10] polyhedron, one orthophosphate and one hydrogenphosphate tetra­hedron form the structural set-up.

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4,4′-Diethynylbiphenyl crystallizes with four unique mol­ecules in the asymmetric unit. The crystal structure is stabilized by weak C—H⋯π(ring) and C C—H⋯π(alkyne) contacts.

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The di­hydro­pyrimidine ring in the title ester adopts a flattened envelope conformation. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring. Mol­ecules are linked via pairs of N—H⋯O hydrogen bonds, forming inversion dimers.

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The title compound is relatively planar with the benzene ring being only slightly twisted with respect to the mean plane of the 4H-chromene-4-one moiety (r.m.s. deviation = 0.0191 Å) by 10.53 (8)°. In the crystal, mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(10) ring motif.

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Two dioxala-benzena­cyclo­nona­phanes differ principally by the presence of a pyrrolizine ring system in one and a pyrrolo­thia­zole ring system in the other. In the crystal of the former, mol­ecules are linked via C—H⋯N and C—H⋯O hydrogen bonds, forming sheets parallel to (10\overline{1}) while in the latter, mol­ecules are linked via C—H⋯N, C—H⋯O and C—H⋯S hydrogen bonds, forming slabs parallel to (001).

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[Zn(HPO4)(L-met)]n is a rare example of a one-dimensional zincophosphate compound with a homochiral structure. Ladder-like chains of alternating ZnO4 and (HO)PO3 tetra­hedra are bedecked on each side by zwitterionic L-me­thio­nine ligands, which inter­act with the inorganic framework via Zn—O coordination bonds.

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The title compound was obtained in crystalline form after preparative HPLC. Conformation of the proposed mol­ecular structure was obtained by single-crystal X-ray analysis at 173 K. The mol­ecules do not take advantage of the twofold axis provided as an available symmetry option by the Fdd2 space group. Instead, there are two mol­ecules in the asymmetric unit, and both of them display a pseudo-trans conformation.

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The salt 3-amino-2H,4H-1,2,4-triazolium pyrazine-2-carboxyl­ate was isolated by reacting 5-amino-1H-1,2,4-triazole-3-carb­oxy­lic acid and pyrazine-2,3-di­carb­oxy­lic acid in the presence of silver nitrate and 1-butyl-3-methyl­imidazolium bromide in ionothermal conditions.

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The title compound is an example of a `false conglomerate' with two mol­ecules of opposite handedness in the asymmetric unit. Each mol­ecule exists as a zwitterion, with proton transfer from the amino acid carb­oxy­lic acid group to the amine group. In the crystal, the components are linked by N—H⋯O and O—H⋯O hydrogen bonds, generating (100) sheets.

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In the crystal, weak Cu⋯Cl inter­actions between symmetry-related mol­ecules create a dimerization with a chloride occupying the apical position of the square-pyramidal geometry typical of many copper(II) chloride hetero-scorpionate complexes.

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The crystal structures of two chloro­cyano­pyridines, namely 4-chloro­pyridine-2-carbo­nitrile and 6-chloro­pyridine-2-carbo­nitrile, exhibit unique inter­molecular C—H⋯Nnitrile, C—H⋯Npyridine and offset face-to-face π-stacking inter­actions.

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In the crystal of this brominated and fluorinated 3-formyl­chromone derivative, mol­ecules are linked through stacking inter­actions, C—H⋯O hydrogen bonds and short C⋯O contacts. Unsymmetrical halogen⋯halogen inter­actions between the bromine and fluorine atoms are also formed, giving a meandering two-dimensional network propagating in the (041) plane.

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A 1:1.4 molar equivalent of benzene-1,3,5-tri­carb­oxy­lic acid cocrystallized with 4-hy­droxy­pyridine yields the 4-hy­droxy­pyridin-1-ium 3,5-di­carb­oxy­benzoate salt.

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The asymmetric unit of the title compound contains two crystallographically independent mol­ecules with the similar conformation, the piperidine rings in both mol­ecules adopt a similar distorted chair conformation and have pseudo mirror planes passing through the N—O bond.

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[Mg(H2P2O6)(H2O)4] is the first alkaline earth hypodiphosphate to be structurally determined. It consists of (H2P2O6)2− anions that are bridged by Mg2+ cations into a chain structure. Water mol­ecules complete the octa­hedral coordination sphere of the metal and built up a three-dimensional hydrogen-bonding network.

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The crystal structure of a nitroxide-substituted terpyridine mol­ecule is presented and discussed.

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The characteristic structural feature of the title compound is the formation of cationic chains extending parallel to [001], with the Br counter-anions located in between. Inter­molecular N—H⋯O, N—H⋯Br, O—H⋯O and O—H⋯Br hydrogen bonds stabilize the structure.

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organic compounds