Acta crystallographica Section B, Structural science, crystal engineering and materials最新文献

{"title":"Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine.","authors":"Zahrasadat Momenzadeh Abardeh, Faezeh Bahrami, Artem R Oganov","doi":"10.1107/S205252062401000X","DOIUrl":"https://doi.org/10.1107/S205252062401000X","url":null,"abstract":"<p><p>Crystal structure prediction (CSP) calculations were carried out to examine potential formation of co-crystals between N-halide phthalimides (Cl, Br or I) and 3,5-dimethylpyridine (35DMP). The co-crystal structure of N-bromophthalimide (nbp) with 35DMP (nbp-35DMP) is known, and the generated co-crystal structure of rank 1 is identical to experimental structure (VELXES). For the unknown crystal structure of N-iodophthalimide (nip), structure of rank 1 is suggested as a likely co-crystal structure. On the other hand, our calculations suggest the improbability of co-crystal formation between ncp and 35DMP. The CSP findings indicate that strong N-X...N interactions consistent with similar experimental structures in the Cambridge Structural Database play a major role in crystal structures of the studied compounds.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.","authors":"Marielsys Moya, Gustavo R Liendo-Polanco, Reinaldo Atencio, Pedro Silva, Jose A Henao, Julia Bruno-Colmenares","doi":"10.1107/S2052520624009934","DOIUrl":"https://doi.org/10.1107/S2052520624009934","url":null,"abstract":"<p><p>Hydrothermal synthesis led to four novel 3D pillared-layer metal-organic frameworks: [Cu₄(4,4'-bipy)₄(MoO₄)₄·0.3H₂O]_n (1), [Cu(4,4'-bipy)_0.5(MoO₄)·0.25H₂O]_n (2), [Cu(4,4'-bipy)(MoO₄)·0.1H₂O]_n (3), and [{Cu(4,4'-bipy)}₂(Mo₈O₂₆)_0.5]_n (4). These compounds exhibit diverse supramolecular isomerism within their 3D coordination networks, each incorporating bimetallic {CuMoO} layers linked by 4,4'-bipyridine, demonstrating a remarkable structural diversity. Compound 1 features a 3D network derived from conformational supramolecular isomerism. Its bimetallic layer comprises fused 16-membered {Cu₄Mo₄O₈} and eight-membered {Cu₂Mo₂O₄} rings, with varying O-Cu-O bond angles affecting the network puckering and Cu-Cu distances. In contrast, the coordination networks observed in 2, 3, and 4 correspond to structural supramolecular isomers from the earlier stated networks. In 2, centrosymmetric Cu²⁺ dimers with distorted square-pyramidal geometry are linked along the c axis by 4,4'-bipyridine, forming 1D {Cu₂(4,4'-bipy)}_n chains with a Cu-Cu distance of 2.95 Å. Its oxide substructure comprises bilayers of fused 12-membered {Cu₃Mo₃O₆} rings. Crystal structures 3 and 4 are particularly notable for their construction at the Cu⁺ centers. In compound 4, this isomerism is further influenced by the interplay between the distortion of the coordination geometry of both the Cu and Mo ions. The propensity to form these supramolecular isomers primarily stems from the flexible coordination environment of copper ions. Electron paramagnetic resonance measurements corroborated the structural descriptions of the paramagnetic compounds 1 and 2.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.","authors":"Manimurugan Kanagavel, Sridhar Balasubramanian, Sunil Kumar Nechipadappu","doi":"10.1107/S2052520624010278","DOIUrl":"https://doi.org/10.1107/S2052520624010278","url":null,"abstract":"<p><p>New cocrystals and a salt-cocrystal intermediate system involving the antifungal drug flucytosine (FCY) and various coformers including caffeic acid (CAF), 2-chloro-4-nitrobenzoic acid (CNB), hydroquinone (HQN), resorcinol (RES) and catechol (CAL), are reported. The crystal structures of the prepared multicomponent systems were determined through SC-XRD analysis and characterized by different solid-state techniques. All FCY multicomponent systems crystallize in anhydrous form with different stoichiometric ratios. The cocrystals FCY-HQN, FCY-RES and FCY-CAL crystallize in 2:0.5, 2:0.5 and 3:2 stoichiometric ratios respectively. In contrast, FCY-CAF and FCY-CNB crystallize in a 1:1 stoichiometric ratio. The FCY-CAF cocrystal is formed via an acid-pyrimidine heterosynthon. Due to the partial proton transfer from the acid group of CNB to FCY, a three-point homosynthon is observed between two FCY molecules and the molecules interact via an N-H...O hydrogen bond between FCY and CNB. In FCY phenolic cocrystals, a single-point O-H...O hydrogen bond is observed. The formation of cocrystals and salt-cocrystal intermediate was further confirmed by difference Fourier map analysis and bond angle differences. Except for FCY-CAL, all the multicomponent systems were reproduced in the bulk scale for further characterization. A detailed Crystal Structural Database search was carried out on the multicomponent systems of FCY with acid coformers and we evaluated the formation of cocrystals/salt based on the ΔpK_a values, the difference in the bond distances and bond angles. Additionally, the prepared multicomponent systems exhibited hydration stability for one month under accelerated conditions [40 (2) °C and relative humidity 90-95 (5)%].</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure.","authors":"Keishiro Yamashita, Kazuki Komatsu, Takanori Hattori, Shinichi Machida, Hiroyuki Kagi","doi":"10.1107/S205252062400903X","DOIUrl":"10.1107/S205252062400903X","url":null,"abstract":"<p><p>The odd hydration number has so far been missing in the water-rich magnesium chloride hydrate series (MgCl₂·nH₂O). In this study, magnesium chloride heptahydrate, MgCl₂·7H₂O (or MgCl₂·7D₂O), which forms at high pressures above 2 GPa and high temperatures above 300 K, has been identified. Its structure has been determined by a combination of in-situ single-crystal X-ray diffraction at 2.5 GPa and 298 K and powder neutron diffraction at 3.1 GPa and 300 K. The single-crystal specimen was grown by mixing alcohols to prevent nucleation of undesired crystalline phases. The results show orientational disorder of water molecules, which was also examined using density functional theory calculations. The disorder involves the reconnection of hydrogen bonds, which differs from those in water ice phases and known disordered salt hydrates. Shrinkage by compression occurs mainly in one direction. In the plane perpendicular to this most compressible direction, oxygen and chlorine atoms are in a hexagonal-like arrangement.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11789165/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe₂(M = Ga, In) chalcopyrite compounds.","authors":"N Boucerredj, F Semari, S Ghemid, H Oughaddou, R Khenata, A Bouhemadou, M Boucharef, H Meradji, Z Chouahda, S Bin-Omran, S Goumri-Said","doi":"10.1107/S2052520624010473","DOIUrl":"https://doi.org/10.1107/S2052520624010473","url":null,"abstract":"<p><p>We explored the pressure-induced structural phase transitions and elastic properties of AuMTe₂ (M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both generalized gradient and local density approximations. Thermodynamic properties were further assessed through the quasi-harmonic model. We determined the transition pressures for the phase shift from the chalcopyrite structure to the NaCl rock-salt phase in both AuGaTe₂ and AuInTe₂. Additionally, we calculated and analyzed mechanical properties, such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, ductility versus brittleness, and hardness for the polycrystalline forms of AuMTe₂ (M = Ga, In). The study also examined how temperature and pressure affect the Debye temperature, heat capacities, thermal expansion, entropy, bulk modulus, Grüneisen parameter, and hardness, utilizing the quasi-harmonic Debye model.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetic crystallography comes of age.","authors":"Carolyn P Brock, Anthony Michael Glazer","doi":"10.1107/S2052520624010461","DOIUrl":"https://doi.org/10.1107/S2052520624010461","url":null,"abstract":"<p><p>A special issue of Acta Crystallographica Section B reports the great progress made recently in the determination, reporting, and archiving of magnetic structures, of which there are now more than 2000. The infrastructure needed to support the field is now in place. The special issue also highlights new science made possible by these developments.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.","authors":"R Alex Mayo, Alastair J A Price, Alberto Otero-de-la-Roza, Erin R Johnson","doi":"10.1107/S2052520624002774","DOIUrl":"10.1107/S2052520624002774","url":null,"abstract":"<p><p>The seventh blind test of crystal structure prediction (CSP) methods substantially increased the level of complexity of the target compounds relative to the previous tests organized by the Cambridge Crystallographic Data Centre. In this work, the performance of density-functional methods is assessed using numerical atomic orbitals and the exchange-hole dipole moment dispersion correction (XDM) for the energy-ranking phase of the seventh blind test. Overall, excellent performance was seen for the two rigid molecules (XXVII, XXVIII) and for the organic salt (XXXIII). However, for the agrochemical (XXXI) and pharmaceutical (XXXII) targets, the experimental polymorphs were ranked fairly high in energy amongst the provided candidate structures and inclusion of thermal free-energy corrections from the lattice vibrations was found to be essential for compound XXXI. Based on these results, it is proposed that the importance of vibrational free-energy corrections increases with the number of rotatable bonds.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11789164/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.","authors":"Gregory J O Beran, Cameron J Cook, Pablo A Unzueta","doi":"10.1107/S2052520624005043","DOIUrl":"10.1107/S2052520624005043","url":null,"abstract":"<p><p>Accurate modeling of conformational energies is key to the crystal structure prediction of conformational polymorphs. Focusing on molecules XXXI and XXXII from the seventh blind test of crystal structure prediction, this study employs various electronic structure methods up to the level of domain-local pair natural orbital coupled cluster singles and doubles with perturbative triples [DLPNO-CCSD(T1)] to benchmark the conformational energies and to assess their impact on the crystal energy landscapes. Molecule XXXI proves to be a relatively straightforward case, with the conformational energies from generalized gradient approximation (GGA) functional B86bPBE-XDM changing only modestly when using more advanced density functionals such as PBE0-D4, ωB97M-V, and revDSD-PBEP86-D4, dispersion-corrected second-order Møller-Plesset perturbation theory (SCS-MP2D), or DLPNO-CCSD(T1). In contrast, the conformational energies of molecule XXXII prove difficult to determine reliably, and variations in the computed conformational energies appreciably impact the crystal energy landscape. Even high-level methods such as revDSD-PBEP86-D4 and SCS-MP2D exhibit significant disagreements with the DLPNO-CCSD(T1) benchmarks for molecule XXXII, highlighting the difficulty of predicting conformational energies for complex, drug-like molecules. The best-converged predicted crystal energy landscape obtained here for molecule XXXII disagrees significantly with what has been inferred about the solid-form landscape experimentally. The identified limitations of the calculations are probably insufficient to account for the discrepancies between theory and experiment on molecule XXXII, and further investigation of the experimental solid-form landscape would be valuable. Finally, assessment of several semi-empirical methods finds r²SCAN-3c to be the most promising, with conformational energy accuracy intermediate between the GGA and hybrid functionals and a low computational cost.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11789167/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Seed layer formation by deposition of microcrystallites on a revolving substrate: modeling of the effective linear elastic, piezoelectric, and dielectric coefficients.","authors":"Arthur Ballato, John Ballato","doi":"10.1107/S2052520624010436","DOIUrl":"10.1107/S2052520624010436","url":null,"abstract":"<p><p>Averaging of material coefficients of crystallites deposited at an angle to a rotating substrate is considered. A simple model is proposed, and applied to determine effective linear dielectric, piezoelectric, and elastic constants of all Laue groups. While these represent tensors of rank 2, 3, and 4, the method applies generally to tensors of any rank. Results are then particularized for 6mm point symmetry crystals, and applied numerically to zinc oxide, ZnO. It is shown that, by means of the rotating substrate method, depositions may be achieved having the equivalent of hexagonal anisotropy, enabling the creation of `engineered' structures.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11789169/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of new quaternary intermetallic compounds R₂MoSi₂C (R = Y, Gd).","authors":"Anne Vernière, Léopold V B Diop, Ibrahima Sarr, Thierry Schweitzer, Bernard Malaman","doi":"10.1107/S2052520624007017","DOIUrl":"10.1107/S2052520624007017","url":null,"abstract":"<p><p>The discovery of novel quaternary intermetallic compounds R₂MoSi₂C (R = Y, Gd) in the R-Mo-Si-C system is reported. Their crystal structure was investigated using single-crystal X-ray diffraction. It is shown that the Y₂MoSi₂C and Gd₂MoSi₂C compounds crystallize in the tetragonal space group P4/mbm (Pearson symbol tP12) with unit-cell parameters a = 6.9525 (18) Å, c = 4.1962 (16) Å, and a = 6.9945 (16) Å, c = 4.2020 (14) Å, respectively.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"504-508"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}