The crystal structures of a series of Ag(I) complexes with 1,3-bis(imidazol-1-ylmethyl)-5-methylbenzene (L) and the counterions BF4− (1), PF6− (2), ClO4− (3), and CF3SO3− (4) were analysed to determine the effect of the latter on their formation. All...
The four compounds, namely: 5-nitro-2-furaldehyde thiosemicarbazone (1); 5-nitro-2-thiophene thiosemicarbazone (2); 5-nitro-2-furaldehyde semicarbazone (3); and 5-nitro-2-thiophene semicarbazone (4) were synthesized and crystallized. The three new cr...
To date, despite the crucial role played by cytosine, uracil, and thymine in the DNA/RNA replication process, no examples showing isomorphic and isostructural behavior among binary co-crystals of natural or modified pyrimidine nucleobases have been s...
A green method to synthesize cyclobutane derivatives has been developed over the past three decades in the form of solid-state [2+2] photochemical reactions. These solid-state reactions also play a major role in the structural transformation of hybri...
By introducing disordered molecules into a crystal structure, the motion of the disordered molecules easily induces the formation of multidimensional frameworks in functional crystal materials, allowing for structural phase transitions and the realiz...
Two Ag(I) complexes with 1,3-bis(imidazol-1-ylmethyl)benzene (bib) and counterions BF4¯ (1) and PF6¯ (2) were synthesized in order to check their behavior in forming molecular/crystal structures. This allows comparison with the final produc...
To address the inherent brittleness and insufficient wear resistance of conventional transition metal monoboride ceramics, as well as the application limitations caused by large interfacial mismatches triggered by adding heterogeneous secondary phase...
Single crystals of two polymorphic forms of 4′-methyl-2,4-dinitrodiphenylamine were obtained by crystallization and characterized by X-ray diffraction analysis. One of the forms is non-centrosymmetric (space group P21212), while the second is c...
In this paper, we present a comparative analysis of the solid state structures of three well-resolved hydrates of macrocyclic host molecules 1a, 1b, and 2 containing an intrannular amide-aryl substituent (lariat arm) connected to a fixed 26-membered...
A series of new Ag(I) complexes with 2,6-bis[(imidazol-2-yl)thiomethyl]naphthalene (L) and a range of counterions (X−) such as PF6− (1, 2), SbF6− (3), and CF3SO3− (4) was prepared. As shown by SCXRD studies, all of these are 1...
Scorpiand-like ligands combine the preorganization of the donor atoms of macrocycles and the degrees of freedom of the linear ligands. We prepared the complexes of several of these ligands with transition metal ions and made a crystallographic and wa...
Z-DNA and Z-RNA have long appeared as oddities to nucleic acid scientists. However, their Z-step constituents are recurrently observed in all types of nucleic acid systems including ribosomes. Z-steps are NpN steps that are isostructural to Z-DNA CpG...
Three complexes [Co(2-XPy)2Cl2] (X = Cl, Br, and I) were prepared and characterized, representing a rare case of isostructurality within the Cl-Br-I row. The nature of halogen bonding (XB) in a solid state was studied by DFT calculations, revealing a...
Zirconium (Zr) is an important industrial metal that is widely used in nuclear engineering, chemical engineering, and space and aeronautic engineering because of its unique properties. The high-pressure behaviors of Zr have been widely investigated i...
Four new isostructural 3d-4f mixed metal organic frameworks (MOFs) Cu Gd2 (BDC)4, compound 1, Cu Ho2 (BDC)4, compound 2, Cu Eu2 (BDC)4, compound 3, and Cu Dy2 (BDC)4, compound 4 were successfully synthesized. The structure, stability, and magnetic pr...
Two novel mixed ligand complexes with general formula [M2(4,4′-bpy)1.5(CBr2HCOO)6(H2O)2]n (where 4,4′-bpy = 4,4′-bipyridine) were synthesized. Thermal analysis was used to describe a solid intermediate and final products of thermoly...
Na2MoO4 and Na2WO4 are isostructural semiconductors, belonging to the spinel class. They have interesting properties and find applications in numerous sectors. These properties can be tuned by controlling the composition of their solid solutions. Her...
Halogenidoantimonate(III) monohydrates of the (C4H12N2)[SbX5]·H2O (X = Cl, 1 or Br, 2) formula, crystallizing in the same monoclinic space group of P21/n, are isostructural, with an isostructurality index close to 99%. The single crystal X-ray...
We report herein three novel complexes whose design was based on the approach that consists of combining commercially available antibiotics with metals to attain different physicochemical properties and promote antimicrobial activity. Thus, new isost...
The ortho-hydroxy aryl Schiff base 2-[(E)-(phenylimino)methyl]phenol and its deutero-derivative have been studied by the inelastic incoherent neutron scattering (IINS), infrared (IR) and Raman experimental methods, as well as by Density Functional Th...
Pyrazole-phenylmethanimines (Shiff bases), Py–N=CH–Ph, form molecular crystals whose supramolecular and self-assembly properties can be tuned according to the substitution made on the aromatic and pyrazole rings. In pursuit of the first p...
As part of an effort to characterize clusters and intermediate phases likely to be encountered along solution reaction pathways that produce iron and aluminum oxide-hydroxides from Fe and Al precursors, the complete structure of Al10O14(OH)2 (akdalai...
4-(4-Chlorophenyl)-2-(5-(4-fluorophenyl)-3-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole (4) and 4-(4-fluorophenyl)-2-(5-(4-fluorophenyl)-3-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-...
A couple of isostructural coordination polymers with the general formula [Ln4(pymca)4(AcO)8]n have been obtained from reactions between pyrimidine-2-carboxylate (pymca) ligand and rare-earth ions (Ln = Dy (1), Nd (2)). These two-dimensional compounds...
Tuning and controlling the solid-state photophysical properties of organic luminophore are very important to develop next-generation organic luminescent materials. With the aim of discovering new functional luminescent materials, new cocrystals of 9-...
Three metal complexes of mefenamato ligand 1 were synthesized: [Co2(mef)4(EtOH)2(H2O)4]: 2; [Co(mef)2(MeOH)4]∙2MeOH: 3; and [Ni(mef)2(MeOH)4]∙2MeOH: 4. Their compositions and properties were investigated by elemental analysis (EA), flame atomic absor...
The effect of a high magnetic field up to 12 T and a high hydrostatic pressure up to 12 kbar on the stability of the metamagnetic isostructural phase transition and the multicaloric effect of Fe49Rh51 alloy has been studied. The phase transition temp...
The two elements, yttrium and holmium, form a geochemical twin pair as their cations possess equivalent ratios of charge to radius. However, despite their equal electrostatics, a subtle difference in their fluoride or chloride affinity is known withi...
Two novel 1D coordination chains containing the curcuminoid (CCMoid) ligand 9Accm have been characterized: [CoII(9Accm)2(4,4´-bpy)]n (1) and [NiII(9Accm)2(4,4´-bpy)]n (2). The two compounds were synthesized by solvothermal and microwave (MW) assisted...
The correlation of the electrocatalytic activity with electrical conductivity, oxygen-vacancies, and electronegativity have been studied in a series of isostructural oxides, having the so-called Ruddlesden-Popper structure. The structures of these ma...
Three isostructural cyano-bridged 3d–4f linear heterotrinuclear compounds, (H2.5O)4{Ln[TM(CN)5(CNH0.5)]2(HMPA)4} (Ln = YIII, TM = [FeIII]LS (1); Ln = DyIII, TM = [FeIII]LS (2); Ln = DyIII, TM = CoIII (3)), have been synthesized and characterized by s...
Among their many applications, metal pincer complexes are of interest for their properties as catalysts in cross-coupling reactions. Pincer ligands exhibit tridentate coordination to the metal center and occupy the meridional positions forming two ch...
The 3:2 Charge Transfer (CT) co-crystal (Perylene)3(TCNQF1)2 is grown by the Physical Vapor Transport (PVT) method, and characterized structurally and spectroscopically. Infrared analysis of the charge sensitive modes reveals a low degree of charge t...
The Cambridge Structural Database was surveyed for crystals featuring I⋯Br secondary-bonding in their supramolecular assemblies occurring independently of other obvious supramolecular synthons and devoid of other halogen bonding interactions. In all,...
In this work, three series of micro-sized heterometallic europium-containing terephthalate MOFs, (Eu1-xLnx)2bdc3·nH2O (Ln = La, Gd, Lu), are synthesized via an ultrasound-assisted method in an aqueous medium. La3+ and Gd3+-doped terephthalates...
Prior to 2021, 4-bromo-1H-pyrazole (published in 1999) was the only structurally characterized 4-halogenated-1H-pyrazole in the Cambridge Crystallographic Data Center (CCDC). The structures of 4-chloro-1H-pyrazole and 4-fluoro-1H-pyrazole were publis...
The absolute structure of the 3D MOF anhydrous zinc (II) tartrate with space group I222 has been determined for both [Zn(L-TAR)] and [Zn(D-TAR)] by electron diffraction using crystals of sub-micron dimensions. Dynamical refinement gives a strong diff...
We report on high-pressure synchrotron X-ray diffraction measurements on Ni3V2O8 at room-temperature up to 23 GPa. According to this study, the ambient-pressure orthorhombic structure remains stable up to the highest pressure reached in the experimen...
We report the preparation, crystallization and solid state characterization of a cyclohexanemethylamine substituted spirobiphenalenyl radical; in the solid state the compound is iso-structural with its dehydro-analog (benzylamine-substitued compound)...
Using N2O4 donor symmetric ligand H2L and dca co-ligand, two new isostructural dinuclear CuII–LnIII complexes [Cu(Cl)(L)Ln(NO3)(CH3OH)(H2O)(dca)] [Ln=Ho (1CuHo), Gd (2CuGd)] [H2L = 6,6′-((1E,1′E)-(ethane-1,2-diylbis(azaneylylidene))...
Two new peroxosolvates of drug-like compounds were synthesized and studied by a combination of X-ray crystallographic, Raman spectroscopic methods, and periodic DFT computations. The enthalpies of H-bonds formed by hydrogen peroxide (H2O2) as a donor...
Three febuxostat-minoxidil salt solvates with acetone (ACE), tetrahydrofuran (THF) and isopropanol (IPA) are synthesized by solvent-assisted grinding and characterized by infrared (IR), nuclear magnetic resonance (1H-NMR), single crystal and powder X...
The trifluorides of the two high field strength elements yttrium and holmium are studied by periodic density functional theory. As a lanthanide, holmium also belongs to the group of rare earth elements (REE). Due to their equivalent geochemical behav...
Two isostructural pairs of supramolecular iodoantimonate(III) and iodobismuthate(III) complexes with I2 units “trapped” in solid state via halogen bonding—Cat3[[M2I9](I2)} (Cat = tetramethylammonium and 1-methylpyridinium, M = Sb(II...
Two new isostructural minerals udinaite and arsenudinaite with the end-member formulae NaMg4(VO4)3 and NaMg4(AsO4)3, respectively, are found in the Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia. They are associated with one another and a...
Barite (Ba[SO4]) is one of the promising candidates for sequestration of radioactive waste. Barite can incorporate radium (Ra) and form ideal solid solutions, i.e., (Ba,Ra)[SO4]. Together with isostructural celestite (Sr[SO4]), ternary solid solution...
The toxicity of lead in conventional perovskites and their inherent chemical instability impede the commercialization of perovskite-based optoelectronics. Therefore, it is vital to develop chemically stable and environmentally friendly Pb-free altern...
The new mineral species rüdlingerite, ideally Mn2+2V5+As5+O7·2H2O, occurs in the Fianel mine, in Val Ferrera, Grisons, Switzerland, a small Alpine metamorphic Mn deposit. It is associated with ansermetite and Fe oxyhydroxide in thin fract...
A family of Ruddlesden–Popper (n = 1) layered perovskite-related phases, Az2PbClxBr4−x with composition 0 ≤ x ≤ 4 were obtained using mechanosynthesis. These compounds are isostructural with K2NiF4 and therefore adopt the idealised n = 1 Ruddlesden–P...
The iron manganese nitride Fe2MnN was obtained by high-pressure–high-temperature synthesis from ζ-Fe2N and elemental Mn at 15(2) GPa and 1573(200) K. The phase crystallizes isostructural to binary ε-Fe3N. In comparison to the corre...
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