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Crystal Growth & Design
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Two novel drug-drug (1:1) cocrystals of berberine chloride (BER) with myricetin (MYR) and dihydromyricetin (DMY), BER-MYR(1) and BER-DMY(2) have been prepared and investigated systematically. The O-H…Cl- intermolecular interactions formed by hydroxyl groups of MYR and DMY with chloride anion dominated the formation of cocrystals 1 and 2. The values of energy gap (ΔE) and electrophilicity index (ω) computed by density functional theory calculations confirmed the chemical stability of molecules. B...
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A crystalline cadmium(II) coordination trimer with pyridine-4-propanamide (4-propy), [Cd3Cl4(H2O)4(4-propy)6](CH3CH2COO)2, readily responds to external stimuli while preserving crystal integrity. Two polymorphic forms, Polymorph-I (triclinic form) and Polymorph-II (monoclinic form), undergo a reversible single-crystal-to-single-crystal conformational polymorph transformation upon temperature change, while the triclinic form (Polymorph-I) additionally shows substantial reversible sorption/desorpt...
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Calcium oxalate minerals are broadly present in nature. They form through biogenic, geogenic, and pathogenic processes that lead to different pseudopolymorphs. Being the most common solid phase in human nephrolithiasis, calcium oxalate monohydrate (COM) in particular has been the focus of much investigation. It exists in several crystalline forms, two of which appear to be of biological and medical relevance: the low- and high-temperature forms (COM-LT and COM-HT, respectively). While there is b...
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Herein is presented the synthesis and characterization of copper-intercalated zirconium pentatelluride (ZrTe5). ZrTe5:Cu0.05 crystals are synthesized by the chemical vapor transport method in a vacuum. X-ray diffraction and elemental analysis techniques are utilized to validate the synthesis. The results indicate that the intercalation of the layered Zr/Te structure with copper atoms causes the contraction of the unit cell along all three crystalline directions, the shrinkage of the overall volu...
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Through cocrystallization of the broad-spectrum antifungal agent fluconazole (FLZ) with a number of nutraceuticals, we have isolated three distinct solid forms of the drug, namely anhydrous cocrystal with vanillic acid (VA), anhydrous and hydrated cocrystals of 4-hydroxybenzoic acid (4OHBA). The new cocrystals have been thoroughly investigated by different analytical techniques, including powder and single crystal X-ray diffractometry (XRD), differential scanning calorimetry (DSC), thermogravime...
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The SbF3•4,4′-dipyridyl N,N′-dioxide co-crystal is prepared and characterized via infrared spectroscopy and 121Sb and 123Sb nuclear quadrupole resonance. Single crystal X-ray analysis proves that a major role in co-crystal formation is played by Sb∙∙∙O pnictogen bonds, the attractive interactions wherein antimony and oxygen act as the electrophilic and nucleophilic sites, respectively. Molecular Electrostatic Potential and Natural Bond Orbital analyses confirm the relevance of this interaction i...
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UiO-66 is an archetypal metal-organic framework (MOF) with very high surface area as well as high thermal stability. It is found that the stability can be attributed to the metal oxide node being cuboctahedral allowing for 12 extension points for BDC coordination. Due to this and its exceptional tunability and functionality, which is largely due to defect control of both missing-cluster and missing-linker defects, UiO-66 has gained scientific popularity. The combination of these characteristics ...
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