Werner clathrate formation with polyaromatic hydrocarbons: comparison of different crystallisation methods

CrystEngComm ◽  
2016 ◽  
Vol 18 (14) ◽  
pp. 2509-2516 ◽  
Author(s):  
Merrill M. Wicht ◽  
Hong Su ◽  
Nikoletta B. Báthori ◽  
Luigi R. Nassimbeni
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Polyaromatic Hydrocarbons ◽  
Kinetic Properties ◽  
Clathrate Formation ◽  
Werner Clathrates ◽  
Single Crystal Structures ◽  
Solution Crystallization ◽  
Werner Clathrate

Werner clathrates of bis-isothiocyanato tetrakis-vinylpyridine nickel(ii), with polyaromatic hydrocarbons were formed by a variety of methods such as solution crystallization, grinding, slurrying and co-melting; single crystal structures and kinetic properties are discussed.

scholarly journals Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction

2020 ◽  
Author(s):  
Xizhen Li ◽  
Xiao Ou ◽  
Bingquan Wang ◽  
Haowei Rong ◽  
Bing Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Melt Crystallization ◽  
Efficient Tool ◽  
Single Crystal Structures ◽  
Solution Crystallization

<p>Here, we reported nicotinamide (NIC), a long-known vitamin, was revealed in fact to be a highly polymorphic compound with nine solved single-crystal structures by performing melt crystallization. A CSP calculation successfully identified all six Z’ = 1 and 2 experimental structures. Melt crystallization has turned out to be an efficient tool for exploring polymorphic landscape, especially in regions inaccessbile by solution crystallization.</p>

scholarly journals Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction

2020 ◽  
Author(s):  
Xizhen Li ◽  
Xiao Ou ◽  
Bingquan Wang ◽  
Haowei Rong ◽  
Bing Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Melt Crystallization ◽  
Efficient Tool ◽  
Single Crystal Structures ◽  
Solution Crystallization

<p>Here, we reported nicotinamide (NIC), a long-known vitamin, was revealed in fact to be a highly polymorphic compound with nine solved single-crystal structures by performing melt crystallization. A CSP calculation successfully identified all six Z’ = 1 and 2 experimental structures. Melt crystallization has turned out to be an efficient tool for exploring polymorphic landscape, especially in regions inaccessbile by solution crystallization.</p>

scholarly journals Manipulating the Conformation of 3,2′:6′,3″-Terpyridine in [Cu2(μ-OAc)4(3,2′:6′,3″-tpy)]n 1D-Polymers

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 182-198
Author(s):  
Dalila Rocco ◽  
Samantha Novak ◽  
Alessandro Prescimone ◽  
Edwin C. Constable ◽  
Catherine E. Housecroft
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Metal Binding ◽  
Polymer Chains ◽  
X Ray Diffraction ◽  
Face To Face ◽  
Single Crystal Structures ◽  
Π Stacking ◽  
Metal Binding Domain ◽  
Packing Interactions

We report the preparation and characterization of 4′-([1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (1), 4′-(4′-fluoro-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (2), 4′-(4′-chloro-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (3), 4′-(4′-bromo-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (4), and 4′-(4′-methyl-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (5), and their reactions with copper(II) acetate. Single-crystal structures of the [Cu2(μ-OAc)4L]n 1D-coordination polymers with L = 1–5 have been determined, and powder X-ray diffraction confirms that the single crystal structures are representative of the bulk samples. [Cu2(μ-OAc)4(1)]n and [Cu2(μ-OAc)4(2)]n are isostructural, and zigzag polymer chains are present which engage in π-stacking interactions between [1,1′-biphenyl]pyridine units. 1D-chains nest into one another to give 2D-sheets; replacing the peripheral H in 1 by an F substituent in 2 has no effect on the solid-state structure, indicating that bifurcated contacts (H...H for 1 or H...F for 2) are only secondary packing interactions. Upon going from [Cu2(μ-OAc)4(1)]n and [Cu2(μ-OAc)4(2)]n to [Cu2(μ-OAc)4(3)]n, [Cu2(μ-OAc)4(4)]n, and [Cu2(μ-OAc)4(5)]n·nMeOH, the increased steric demands of the Cl, Br, or Me substituent induces a switch in the conformation of the 3,2′:6′,3″-tpy metal-binding domain, and a concomitant change in dominant packing interactions to py–py and py–biphenyl face-to-face π-stacking. The study underlines how the 3,2′:6′,3″-tpy domain can adapt to different steric demands of substituents through its conformational flexibility.

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