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STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Crystallography in Latin America: a vibrant community

Edited by Maria Rosales-Hoz and Renata Diniz

The growth of the number of articles published by Latin American researchers has been important in recent years. Part of this growth is represented by structural chemistry papers. This special issue of Acta Crystallographica Section C will help to give visibility to the work carried out by the crystallographic communities in these countries and will coincide with the Sixth Latin American Crystallographic Association (LACA) Meeting.

invited articles

A brief review on computer simulations of chalcopyrite surfaces: structure and reactivity

G. R. Nascimento, S. F. Bazan and G. F. de Lima

Review of computational simulations of the chalcopyrite structure, oxidations and interactions with collectors.

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Molecular structure and selective theophylline complexation by conformational change of diethyl N,N′-(1,3-phenylene)dicarbamate

J. S. González-González, A. Martínez-Santos, M. J. Emparán-Legaspi, A. Pineda-Contreras, F. J. Martínez-Martínez, M. Flores-Alamo and H. García-Ortega

The diethyl N,N′-(1,3-phenylene)dicarbamate–theophylline (1–TEO) complex was obtained by mechanochemistry involving the conformational change of one of the ethyl carbamate groups of 1 from the endo conformation to the exo conformation to allow the formation of intermolecular interactions.

CCDC references: 2328711; 2328710

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Synthesis, characterization and structural analysis of complexes from 2,2′:6′,2′′-terpyridine derivatives with transition metals

D. A. Fajardo, D. Arteaga, J. Ellena, P. H. O. Santiago, R. F. D'Vries and L. A. Lenis

A series of compounds were synthesized from a 1:2 mixture of a metal and a terpyridine (TPY) ligand, with the general formula [M(R-TPY)₂](ClO₄)₂ (where M = Co²⁺, Fe²⁺, Mn²⁺ and Ni²⁺, and R-TPY = Ph-TPY, ClPh-TPY and MeOPh-TPY). All compounds were characterized spectroscopically and three, [Ni(Ph-TPY)₂](ClO₄)₂, [Mn(MeOPh-TPY)₂](ClO₄)₂ and [Mn(Ph-TPY)₂](ClO₄)₂, were determinated by single-crystal X-ray diffraction.

CCDC references: 2331329; 2331330; 2331331

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Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid

A. D. Sánchez-Pacheco, E. H. Huerta, J. B. Espinosa-Camargo, E. V. Rodríguez-Nájera, D. Martínez-Otero, S. Hernández-Ortega and J. Valdés-Martínez

Using a cocrystal of a molecule that does not crystallize, we reveal that π–π interactions between aromatic rings are present with only two F atoms in the aromatic ring.

CCDC reference: 2359735

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Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex

C. R. Araujo Junior, W. X. C. Oliveira, C. B. Pinheiro, E. F. Pedroso, W. C. Nunes, A. A. de Almeida, M. Knobel, M. Julve and C. L. M. Pereira

The synthesis, crystal structure and magnetic properties are reported for an erbium(III) oxamate complex which can be considered a novel spin qubit candidate.

CCDC reference: 2358484

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Synthesis of organotin(IV) heterocycles containing a xanthenyl group by a Barbier approach via ultrasound activation: synthesis, crystal structure and Hirshfeld surface analysis

J. V. García-González, J. G. Alvarado-Rodríguez, N. Andrade-López, E. Zamora-Martínez, V. Jancik and D. Martínez-Otero

An approach to form Sn—C bonds based on Barbier-type reactions assisted by sonochemical activation of the Mg surface is an easy and successful option to yield organotin mononuclear heterocyclic compounds when a xanthenyl moiety is used.

CCDC references: 2359515; 2359516

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Further evaluation of the shape of atomic Hirshfeld surfaces: M⋯H contacts and homoatomic bonds

C. B. Pinto, L. H. R. Dos Santos and B. L. Rodrigues

The sensitivity of atomic Hirshfeld surfaces is further validated through the evaluation of contacts of type M⋯H and through the variations in curvature for C—C bonds depending on the hybridization of the C atoms.

CCDC references: 2372982; 2372983; 2372984; 2372985

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2,4-Diarylpyrroles: synthesis, characterization and crystallographic insights

M. Farfán-Paredes and R. Santillan

The crystallographic analysis of two novel pyrroles is reported. A nitrosyl derivative revealed strong hydrogen-bond interactions and bifurcated halogen bonds that lead to interstitial voids.

CCDC references: 2361143; 2361144

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Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2′-biimidazole)] and malonate building blocks

R. Atencio, M. M. Linares, T. González and A. Briceño

This study unveils the intricate crystal structures and diverse supramolecular architectures of four novel Cu^II complexes with 2,2′-biimidazole and malonate ligands, showcasing their unique hydrogen-bonded networks and their potential for use in materials science applications.

CCDC references: 2358575; 2358576; 2358577; 2358578

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Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone

B. Dival, L. Pitinato, L. Develly and W. X. C. Oliveira

Two benzodiazepines, obtained in attempts to crystallize vicinal amines from acetone, are examined. The findings are relevant to understanding the role of solvents during crystallization processes.

CCDC references: 2358756; 2358757

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Coordination structure and intermolecular interactions in copper(II) acetate complexes with 1,10-phenanthroline and 2,2′-bipyridine

S. P. Guimaraes, L. H. R. Dos Santos and B. L. Rodrigues

This study uses geometric parameters and Hirshfeld surfaces to understand and compare the coordination and the geometric distortion of a series of copper complexes exhibiting one acetate and two nitrogenous ligands (bipy or phen). It also focuses on understanding how the O atoms of the acetate ligand interact with the metal centre and the role this ligand can play in the geometry distortion.

CCDC references: 2375111; 2375112; 2379507; 2379508; 2379509; 2379510

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Experimental and theoretical structural investigation of an ionic Nd coordination polymer

V. F. M. Calisto, H. A. De Abreu and R. Diniz

We have successfully synthesized a novel ionic neodymium coordination polymer with 4-sulfobenzoate and pyridine-4-carbohydrazide ligands. The network is characterized by an anionic one-dimensional chain within a cationic three-dimensional polymer, which has potential voids if the one-dimensional net is changed for a smaller anionic species. The structural characterization was achieved by single-crystal X-ray diffraction and computational calculations.

CCDC reference: 2359486

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Synthesis, crystal structure, magnetic behaviour and thermal stability of a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate ligands

M. M. Bermúdez, F. G. Muller, R. Baggio and F. D. Cukiernik

A binuclear paddle-wheel copper(II) complex containing substituted benzoates as equatorial bridging ligands and ethanol as axial ligands exhibits an antiferromagnetic exchange coupling of 2J = −288 cm⁻¹, which fits well into a previously suggested magneto-structural correlation.

CCDC reference: 2380034

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Dinuclear zinc(II) acetate complexes derived from N,N′,S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis

O. Anaya-Avila, O. Muñoz-Granados, N. Andrade-López, J. G. Alvarado-Rodríguez and D. Martínez-Otero

The structural study and Hirshfeld surface analysis of dinuclear zinc(II) acetate complexes of Schiff bases synthesized by ring-opening reactions of three benzothiazoline precursors are described.

CCDC references: 2377146; 2377147; 2377148

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Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA)

K. Monge-Hoyos, R. Moreno-Fuquen, K. Arango-Daraviña, J. Ellena and P. H. O. Santiago

The properties of N-(5-nitrothiazol-2-yl)furan-2-carboxamide, as a potential inhibitor of the DHODH (dihydroorotate dehydrogenase) enzyme, were evaluated by molecular docking, showing coupling energies very close to those obtained with the control drug for rheumatoid arthritis, i.e. leflunomide.

CCDC reference: 2391539

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Bonding properties and crystal packing in β-(SeCl₄)₄ derived from Hirshfeld Atom Refinement

J. de D. Guzmán-Hernández and V. Jancik

Hirshfeld Atom Refinement was used to determine the electron-density distribution in the tetrameric molecule of β-SeCl₄. Deformation density, ELF and QTAIM analyses were used to locate the lone electron pair and evaluate the bonding situation and interaction energy.

CCDC reference: 2394345

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issue contents

Crystallography in Latin America: a vibrant community

Edited by Maria Rosales-Hoz and Renata Diniz

invited articles

A brief review on computer simulations of chalcopyrite surfaces: structure and reactivity

Molecular structure and selective theophylline complexation by conformational change of diethyl N,N′-(1,3-phenylene)dicarbamate

Synthesis, characterization and structural analysis of complexes from 2,2′:6′,2′′-terpyridine derivatives with transition metals

Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid

Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex

Synthesis of organotin(IV) heterocycles containing a xanthenyl group by a Barbier approach via ultrasound activation: synthesis, crystal structure and Hirshfeld surface analysis

Further evaluation of the shape of atomic Hirshfeld surfaces: M⋯H contacts and homoatomic bonds

2,4-Diarylpyrroles: synthesis, characterization and crystallographic insights

Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2′-biimidazole)] and malonate building blocks

Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone

Coordination structure and intermolecular interactions in copper(II) acetate complexes with 1,10-phenanthroline and 2,2′-bipyridine

Experimental and theoretical structural investigation of an ionic Nd coordination polymer

Synthesis, crystal structure, magnetic behaviour and thermal stability of a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate ligands

Dinuclear zinc(II) acetate complexes derived from N,N′,S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis

Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA)

Bonding properties and crystal packing in β-(SeCl₄)₄ derived from Hirshfeld Atom Refinement

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