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  • 1
    Publication Date: 2021-03-29
    Description: Ditopic N-donor ligands with terminal 4-pyridyl groups are omnipresent in coordination-based selfassembly. The utilization of ligands with 3-pyridyl donor groups is significantly less common, because the intrinsic conformational flexibility of these ligands tends to favor the formation of small aggregates. Here, we show that large Pd6L12 12+ cages can be obtained by reaction of Pd(II) salts with metallo-ligands L bearing terminal 3-pyridyl groups. The easy-to-access metallo-ligands contain an Fe(II) clathrochelate core. These sterically demanding clathrochelate complexes prevent the formation of smaller aggregates, which is observed for less bulky analogous building blocks. The cages were shown to bind BF4 and BPh4 anions in aqueous solvent mixtures, whilst the lateral size of the clathrochelate significantly affects their guest encapsulation behavior.
    Keywords: Ditopic N-donor ligands; metallo-ligand; ; 551
    Language: English
    Type: article , publishedVersion
    Format: 7
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  • 2
    Publication Date: 2021-03-29
    Description: One of the remaining challenges in single-crystal structure refinement is the proper description of disorder in crystal structures. This paper describes a computer program that performs semi-automatic modelling of disordered moieties in SHELXL [Sheldrick (2015). Acta Cryst. C71, 3–8.]. The new program contains a database that includes molecular fragments and their corresponding stereochemical restraints, and a placement procedure to place these fragments on the desired position in the unit cell. The program is also suitable for speeding up model building of well ordered crystal structures.
    Keywords: X-ray structure; refinement; disorder; SHELXL; molecular fragments. ; 551
    Language: English
    Type: article , publishedVersion
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