issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

July 2015 issue

Highlighted illustration

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


link to html
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).

link to html
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.

link to html
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

link to html
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].

link to html
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.


link to html
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.

link to html
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.

link to html
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].

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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).

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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).

link to html
[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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
[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.

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

link to html
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.

data reports

inorganic compounds


metal-organic compounds




organic compounds






















































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.

rescomm.gif

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds