J. Appl. Cryst.の発刊に際して

Although homogeneous gold catalysis was known previously, an exponential growth was only induced 12 years ago. The key findings which induce that rise of the field are discussed. This includes early reactions of allenes and furanynes and intermediates of these conversions as well as hydroarylation reactions. Other substrate types addressed are alkynyl epoxides and N-propargyl carboxamides. Important vinylgold intermediates, the transmetalation from gold to other transition metals, the development of new ligands for gold catalysis, and significant contributions from computational chemistry are other crucial points for the field highlighted here.

Gold-Catalyzed Organic Reactions

This critical review presents a comprehensive study of transition-metal carboxylate clusters which may serve as secondary building units (SBUs) towards construction and synthesis of metal–organic frameworks (MOFs). We describe the geometries of 131 SBUs, their connectivity and composition. This contribution presents a comprehensive list of the wide variety of transition-metal carboxylate clusters which may serve as secondary building units (SBUs) in the construction and synthesis of metal–organic frameworks. The SBUs discussed here were obtained from a search of molecules and extended structures archived in the Cambridge Structure Database (CSD, version 5.28, January 2007) which included only crystals containing metal carboxylate linkages (241 references).

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Secondary building units, nets and bonding in the chemistry of metal–organic frameworks

Interpretation of X-ray Powder Diffraction Patterns . By H. Lipson and H. Steeple. Pp. viii + 335 + 3 plates. (Mac-millan: London; St Martins Press: New York, May 1970.) £4.

X-Ray Diffraction

Cyanines during the 1990s: A Review

Single crystal of furazolidone (FZL) has been successfully obtained, and its crystal structure has been determined. Common and distinctive features of furazolidone and nitrofurantoin (NFT) crystal packing have been discussed. Combined use of QTAIMC and Hirshfeld surface analysis allowed characterizing the non-covalent interactions in both crystals. Thermophysical characteristics and decomposition of NFT and FZL have been studied by differential scanning calorimetry (DSC), thermogravimetric analysis (TG) and mass-spectrometry. The saturated vapor pressures of the compounds have been measured using the transpiration method, and the standard thermodynamic functions of sublimation were calculated. It was revealed that the sublimation enthalpy and Gibbs energy of NFT are both higher than those for FZL, but a gain in the crystal lattice energy of NFT is leveled by an entropy increase. The solubility processes of the studied compounds in buffer solutions with pH 2.0, 7.4 and in 1-octanol was investigated at four temperatures from 298.15 to 313.15 K by the saturation shake-flask method. The thermodynamic functions of the dissolution and solvation processes of the studied compounds have been calculated based on the experimental data. Due to the fact that NFT is unstable in buffer solutions and undergoes a solution-mediated transformation from an anhydrate form to monohydrate in the solid state, the thermophysical characteristics and dissolution thermodynamics of the monohydrate were also investigated. It was demonstrated that a combination of experimental and theoretical methods allows performing an in-depth study of the relationships between the molecular and crystal structure and pharmaceutically relevant properties of nitrofuran antibiotics.

https://www.mdpi.com/1420-3049/26/11/3444/pdf

A Combined Experimental and Theoretical Study of Nitrofuran Antibiotics: Crystal Structures, DFT Computations, Sublimation and Solution Thermodynamics.

Four new thiophosphoryl ligands containing NNPS or CNPS connectivities have been prepared and three of them characterised by single-crystal X-ray diffraction. The complexation of these ligands with salts of CuI, CuII, NiII and ZnII has been studied by electrospray mass spectrometry and uv-visible spectrophotometry in acetonitrile and methanol solution. Evidence for 1∶1 and 2∶1 complexation is presented. Two copper(I) complexes were isolated including a mixed chloride–bromide copper(I) complex in which a dimeric structure is adopted with a 22-membered metallacycle.

Dimethylthiophosphoryl hydrazone ligands and their copper complexes: crystal structures and analysis of their solution complexation behaviour by electrospray mass spectrometry

New zirconium sandwich complexes (η5-C9H5Ph2)2ZrCl2 (1) and (η5-C9H5Ph2)-(η5-C5(CH3)5)ZrCl2 (2) were synthesized and characterized. The molecular structures of complexes 1 and 2 were established by X-ray diffraction. The reduction of 1 and 2 does not stop at the formation of the ZrII derivatives with the η9-coordinated indenyl ligand; instead the reaction results in the destruction of the metallocene structure.

1,3-Diphenylindenyl zirconium complexes. Synthesis, structure, and reduction reactions

In the title compound, [Au(C 8 H 4 NO 2 )(C 18 H 15 P)], the AuPPh 3 group is located at the amino group. The Au-N and Au-P bond lengths are 2.047(3) and 2.2461(11)A, respectively. In the crystal, indolinedione rings of two adjacent molecules related by an inversion centre have interplanar distances of 3.29A. Two short intermolecular Au...C distances (3.351 and 3.555 A) are observed between the pairs of molecules.

(2,3-Dioxoindolinyl-N)(triphenylphosphine-P)gold(I)

Racemic 4-hydroxy-3-isobornyl-5-methylbenzaldehyde was separated into particular enantiomers via transformation into diastereoisomeric Schiff bases by reaction with (R)-1-phenylethanamine. The absolute configuration of the products was determined on the basis of the X-ray diffraction data for camphanate derived from one enantiomer of 4-hydroxy-3-isobornyl-5-methylbenzaldehyde.

Andrei V. Churakov

Papers

A Combined Experimental and Theoretical Study of Nitrofuran Antibiotics: Crystal Structures, DFT Computations, Sublimation and Solution Thermodynamics.

Dimethylthiophosphoryl hydrazone ligands and their copper complexes: crystal structures and analysis of their solution complexation behaviour by electrospray mass spectrometry

1,3-Diphenylindenyl zirconium complexes. Synthesis, structure, and reduction reactions

(2,3-Dioxoindolinyl-N)(triphenylphosphine-P)gold(I)

Optical resolution of racemic 4-hydroxy-3-isobornyl-5-methylbenzaldehyde