Crystal engineering articles within Nature Communications

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  • Article
    | Open Access

    The development of supramolecular porous crystalline frameworks with architectures from secondary building units remains challenging. Here, the authors report ammonium node-assembled clusters as supramolecular secondary building units to sustain a body centered cubic hydrogenbonded framework with octahedral cages for haloform encapsulation and reversible photochromism.

    • Xiaojun Ding
    • , Jing Chen
    •  & Gang Ye

  • Article
    | Open Access

    Organic co-crystals are useful in the fabrication of functional materials, but it is challenging to achieve structural diversity of co-crystals. Here, the authors report nine sets of macrocycle cocrystals with diverse structures and stoichiometric ratios giving different luminescence properties.

    • Bin Li
    • , Lingling Liu
    •  & Chunju Li

  • Article
    | Open Access

    Globally important BTEX hydrocarbons are separated using a T-shaped host with the shape and crystal tiling characteristics of a pentomino. A strategy based on designing and applying crystalline molecular ominos to perform separations of hydrocarbons and other environmentally-relevant compounds is outlined.

    • Christopher J. Hartwick
    • , Eric W. Reinheimer
    •  & Leonard R. MacGillivray

  • Article
    | Open Access

    Single crystal X-ray diffraction is one of the most powerful structure elucidation tools, but it’s challenging to determine complex structures. Here the authors report a metal-organic framework for encapsulation and immobilization of various guests using highly ordered internal water network, obtaining high quality atomic-resolution data.

    • Yuki Wada
    • , Pavel M. Usov
    •  & Masaki Kawano

  • Article
    | Open Access

    Accurate end-to-end deep learning models for adsorption prediction in porous materials would help its discovery. Here, the authors present DeepSorption, a spatial atom interaction learning network to predict structure-adsorption from atomic coordinates and chemical element types.

    • Jiyu Cui
    • , Fang Wu
    •  & Huabin Xing

  • Article
    | Open Access

    Three-component dehydrogenative coupling reactions represent important and practical methodologies for forging new C–N bonds and C–C bonds but achieving all-in-one dehydrogenative coupling functionalization by a single catalytic system remains a great challenge. Here, the authors develop a rigid flexible-coupled copper using a tridentate N-heterocyclic carbene ligand to achieve dehydrogenative coupling using a single catalyst system.

    • Teng Jia
    • , Yi-Xin Li
    •  & Shuang-Quan Zang

  • Article
    | Open Access

    Co-crystals of donor-acceptor functional material pairs give switchable optical properties despite challenging aggregation-caused quenching effects. Here, the authors report several organic co-crystals with thermally-activated delayed fluorescence, waveguiding and bio-imaging application.

    • Debasish Barman
    • , Mari Annadhasan
    •  & Parameswar Krishnan Iyer

  • Article
    | Open Access

    There are many potential applications for non-centrosymmetric molecular crystals, but due to their typical brittle nature, efficiency of applications declines on prolonged use. Here, the authors report an autonomous self-healing ability of dibenzoate derivative single crystals that can retain its non-linear optical response.

    • Saikat Mondal
    • , Pratap Tanari
    •  & C. Malla Reddy

  • Article
    | Open Access

    Chiral receptors with an endo-functionalized cavity for chiral recognition are of interest in the field of molecular recognition. Here, the authors develop chiral naphthotubes containing a bis-thiourea endo-functionalized cavity to effectively recognize neutral chiral molecules with high enantioselectivity.

    • Song-Meng Wang
    • , Yan-Fang Wang
    •  & Liu-Pan Yang

  • Article
    | Open Access

    Metalloligands provide a potent strategy for manipulating the surface metal arrangements of metal nanoclusters (NCs), but their synthesis and subsequent installation onto metal NCs remains a significant challenge. Here, the authors demonstrate the synthesis of two atomically precise silver NCs by controlling reaction temperature and demonstrate thermal induced structure transformation between the clusters during a temperature-dependent assembly process.

    • Zhi Wang
    • , Yan-Jie Zhu
    •  & Di Sun

  • Article
    | Open Access

    Perylene bisimide dyes are high-performance pigments that have red, maroon or black colors, but with typically only weak fluorescence in the solid state. Here, the authors report a series of π-stacked PBI derivatives that show highly efficient deep-red fluorescence in the solid state.

    • Ningning Tang
    • , Jiadong Zhou
    •  & Zengqi Xie

  • Article
    | Open Access

    Organic macrocycles and cages have been well-developed as porous solids for gas detection but balancing adaptability and robustness in these materials remains challenging. Here, the authors report a dynamic 3D covalent organic framework that can undergo concerted and adaptive structural transitions upon adsorption of gas and vapours.

    • Lei Wei
    • , Tu Sun
    •  & Yue-Biao Zhang

  • Article
    | Open Access

    In nature, HIV capsid consists of single class of protein unit by self-complementarity. Here, the authors find that a molecular tweezer forms a cyclic hexamer by its continuous host-guest behavior, and constructs a large cuboctahedron by hierarchical assembly.

    • Yuta Sawanaka
    • , Masahiro Yamashina
    •  & Shinji Toyota

  • Article
    | Open Access

    Engineered crystal architectures from DNA have become a foundational goal for nanotechnological precise arrangement. Here, the authors systematically investigate the structures of 36 immobile Holliday junction sequences and identify the features allowing the crystallisation of most of them, while 6 are considered fatal.

    • Chad R. Simmons
    • , Tara MacCulloch
    •  & Hao Yan

  • Article
    | Open Access

    Developing theoretical frameworks to predict new polymorphs is highly desirable. Here the authors present an ab initio based force-field approach for crystal structure prediction offering a dramatic computational speed-up over fully ab initio schemes.

    • Rahul Nikhar
    •  & Krzysztof Szalewicz

  • Article
    | Open Access

    The synthesis of atomically precise gold nanoclusters is highly desired for fundamental studies and applications. Here, the authors report the formation of a superfluorinated gold nanocluster stabilized by a multi-branched highly fluorinated thiol ligand, and characterize its crystal structure and molecule-like spectroscopic properties.

    • Claudia Pigliacelli
    • , Angela Acocella
    •  & Giancarlo Terraneo

  • Article
    | Open Access

    The preparation of materials that display macro-mechanical responses to external stimuli is challenging. Here, the authors synthesize metal-organic rotaxane frameworks that contain photoactive axles as linkers; light irradiation triggers photodimerization of the ligands, which leads to macroscopic photomechanical bending of individual bulk crystals.

    • Jun-shan Geng
    • , Lei Mei
    •  & Wei-qun Shi

  • Article
    | Open Access

    Gaining control over the structure of metal organic–frameworks can be challenging. Here the authors report the modulation of the spatial distribution of mixed building blocks in a metal–organic framework from a uniform to a core–shell distribution; temperature control plays a crucial role.

    • Seok Jeong
    • , Junmo Seong
    •  & Myoung Soo Lah

  • Article
    | Open Access

    All-organic perovskites exhibit structural tunability and solution-processability, but are disadvantaged by a lower coercive field compared to inorganic ones. Here, the authors demonstrate that modulating hydrogen bond strength in such perovskites can generate a large coercive field.

    • Hwa Seob Choi
    • , Shunning Li
    •  & Kian Ping Loh

  • Article
    | Open Access

    Hydrogen-bonded inorganic frameworks are porous structures that may lead to novel materials with unprecedented properties and functionalities. Here the authors report the solid-state structures of orthosilicic acid-based hydrogen-bonded inorganic frameworks that can encapsulate small unsaturated cyclic molecules such as benzene, which are found stacked in parallel.

    • Masayasu Igarashi
    • , Takeshi Nozawa
    •  & Kazuhiko Sato

  • Article
    | Open Access

    Hierarchically ordered chiral crystals have attracted intense research efforts but the need of enantiomeric pure building blocks and difficulties in the precise control of chirality transfer poses a barrier to their application. Here, the authors describe a process which allows preferred formation of one enantiomorph from a racemic solution and the specific oriented attachment of this enantiomorph by balancing stereoselective and non stereoselective interactions.

    • Xichong Ye
    • , Bowen Li
    •  & Xinhua Wan

  • Article
    | Open Access

    Supramolecular tessellation has gained increasing interest in supramolecular chemistry for its structural aesthetics and potential applications in optics, magnetics and catalysis. Here, the authors expand the examples of molecular building blocks for supramolecular tessellation and fabricate supramolecular tessellations using the exo-wall interactions of pagoda[4]arene.

    • Xiao-Ni Han
    • , Ying Han
    •  & Chuan-Feng Chen

  • Article
    | Open Access

    Experimental determination of new cocrystals remains challenging due to the need of a systematic screening with a large range of coformers. Here the authors develop a flexible deep learning framework based on graph neural network demonstrated to quickly predict the formation of co-crystals.

    • Yuanyuan Jiang
    • , Zongwei Yang
    •  & Xuemei Pu

  • Article
    | Open Access

    Mechanically flexible single crystals are promising materials for advanced technological applications. Here, the authors study the high pressure response of a plastically flexible coordination polymer and provide indication of an overall disparate mechanical response of bulk flexibility and quasi-hydrostatic compression within the same crystal lattice.

    • Xiaojiao Liu
    • , Adam A. L. Michalchuk
    •  & Colin R. Pulham

  • Article
    | Open Access

    In hybrid perovskites, the driving forces of an order–disorder transition that arise from the organic cation and inorganic framework cannot be easily untangled. Here, the authors introduce a cage-in-framework structure in which reorientation of the cage cation does not alter the cubic symmetry of the perovskite lattice.

    • Zhifang Shi
    • , Zheng Fang
    •  & Qixi Mi

  • Article
    | Open Access

    The coexistence of single-crystallinity with a multidomain morphology is a paradoxical crystallographic phenomenon. Here, the authors introduce a crystallographic morphology never reported before. The single-crystals with a curved and hollow morphology offer opportunities to generate a class of synthetic multidomain crystals.

    • Maria Chiara di Gregorio
    • , Merna Elsousou
    •  & Milko E. van der Boom

  • Article
    | Open Access

    Two-photon excited near-infrared fluorescence materials have garnered considerable attention because of their superior optical properties compared with other optical materials. Here, the authors use a convenient and efficient supramolecular approach to synthesize a two-photon excited near-infrared emissive co-crystalline material.

    • Yu Wang
    • , Huang Wu
    •  & J. Fraser Stoddart

  • Article
    | Open Access

    Carbon atoms of various species typically function as acceptors of noncovalent interactions when they are part of a π-system. Here, the authors report their discovery of a noncovalent halogen bond involving the isocyano carbon lone pair, which results in adducts with strongly reduced isocyanide odor.

    • Alexander S. Mikherdov
    • , Alexander S. Novikov
    •  & Vadim Yu. Kukushkin

  • Article
    | Open Access

    Although polymers have been studied for well over a century, there are few examples of covalently linked polymer crystals synthesized directly from solution. Here, the authors demonstrate a strategy to synthesize single crystalline 1D metallo-covalent organic frameworks by combining dynamic covalent chemistry and metal-ligand coordination.

    • Hai-Sen Xu
    • , Yi Luo
    •  & Kian Ping Loh

  • Article
    | Open Access

    Host-guest solid state molecular motion is a critical but underexplored phenomenon which can be used to control molecular machines that function in the solid state. Here, the authors describe a solid state machine that shows solvent vapour- and mechanically-induced molecular motion that allows access to different crystalline and amorphous forms.

    • Yu-Dong Yang
    • , Xiaofan Ji
    •  & Han-Yuan Gong

  • Article
    | Open Access

    Single crystal X-ray diffraction is an invaluable tool for molecular structure determination, but growing single crystals is often an arduous process. Here the authors find that the structures of a wide array of molecules can be determined by SCXRD when included in hydrogen-bonded guanidinium organosulfonate host frameworks in a single-step crystallization.

    • Yuantao Li
    • , Sishuang Tang
    •  & Michael D. Ward

  • Article
    | Open Access

    Halogen bonding can be exploited for the design of functional supramolecular materials, but heavier elements that are known to accept a halogen bond remain limited. Here, the authors demonstrate the formation of two-component cocrystals based on halogen bonds with phosphorus, arsenic and antimony.

    • Katarina Lisac
    • , Filip Topić
    •  & Dominik Cinčić

  • Article
    | Open Access

    Controlling chirality and function in metal organic frameworks has been an achievement, but very difficult to carry out in covalent organic frameworks. Here the authors show chiral covalent organic frameworks that are crystallized from achiral precursors by chiral catalytic induction.

    • Xing Han
    • , Jie Zhang
    •  & Yong Cui

  • Article
    | Open Access

    The crystal engineering of metal–organic frameworks has led to the construction of complex structures, but has yet to reach the same level of sophistication as organic synthesis. Here, Zhou and colleagues use retrosynthetic chemistry to design and produce complex multi-component frameworks.

    • Shuai Yuan
    • , Jun-Sheng Qin
    •  & Hong-Cai Zhou

  • Article
    | Open Access

    Mechanical motions of molecular crystals have been limited to in-place movement or slow crawling. Here, the authors describe chiral azobenzene crystals that walk or roll quickly forward in response to heating or cooling, offering new modes of material locomotion.

    • Takuya Taniguchi
    • , Haruki Sugiyama
    •  & Hideko Koshima

  • Article
    | Open Access

    Deuterating a hydrogen bond can change the bond’s geometry, a phenomenon known as the geometric isotope effect (GIE). Here, the authors find that a hydrogen-bonded host–guest crystal, imidazolium hydrogen terephthalate, exhibits significant GIE on its hydrogen bonds, changing its crystal phases and bulk dielectric properties.

    • Chao Shi
    • , Xi Zhang
    •  & Wen Zhang

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