A Simple Strategy for Crystal Engineering Water Clusters

Sansam, Benedict C. R.; Anderson, Kirsty M.; Steed, Jonathan W.

doi:10.1021/cg700932s

Cited by 46 publications

(23 citation statements)

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“…In the NH + -containing subgroup of pharmaceutical salts, hydrate formation was found to decrease with increasing ion size in the halide series, while secondary and tertiary amine salts tend to form fewer hydrates [23]. A hypothesis has been put forward by Steed and coworkers that allows some qualitative prediction of the likelihood of hydrate formation in salts based on anion-cation spacing and charge arguments [24]. Overall, these studies of the CSD show some strong trends in hydrate formation, which subsequently can be used as input for ab initio crystal structure prediction [25].…”

Section: Single Crystal X-ray Structures Of Hydratesmentioning

confidence: 99%

X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

Fucke

Steed

2010

Water

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A review. Diffraction methods are a powerful tool to investigate the crystal structure of organic compounds in general and their hydrates in particular. The laboratory standard technique of single crystal X-ray diffraction gives information about the molecular conformation, packing and hydrogen bonding in the crystal structure, while powder X-ray diffraction on bulk material can trace hydration/dehydration processes and phase transitions under non-ambient conditions. Neutron diffraction is a valuable complementary technique to X-ray diffraction and gives highly accurate hydrogen atom positions due to the interaction of the radiation with the atomic nuclei.Although not yet often applied to organic hydrates, neutron single crystal and neutron powder diffraction give precise structural data on hydrogen bonding networks which will help explain why hydrates form in the first place.

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Section: Single Crystal X-ray Structures Of Hydratesmentioning

confidence: 99%

X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

Fucke

Steed

2010

Water

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“…8,[10][11][12][13][14] It is increasingly apparent that many compounds can exist in more than one crystal form and identification and analysis of every form (particularly the thermodynamically stable form under a given set of conditions) 15 is essential for manufacturing, storage and intellectual property considerations. 3,16 Discovery of the full range of crystal forms of any given compound is usually timeconsuming and expensive, and even after extensive screening it is difficult to be certain that the process is complete and every possible form has been identified.…”

Section: Introductionmentioning

confidence: 99%

New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms

Fucke

McIntyre

Wilkinson

et al. 2012

Crystal Growth & Design

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'New insights into an old molecule : interaction energies of theophylline crystal forms.', Crystal growth design., 12 (3). pp. 1395-1401. Further information on publisher's website:http://dx.doi.org/10.1021/cg201499sPublisher's copyright statement:This document is the Accepted Manuscript version of a Published Work that appeared in nal form in Crystal growth design, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see http://dx.doi.org/10.1021/cg201499sAdditional information:Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO• the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. The asthma therapeutic theophylline exists in at least three anhydrous polymorphs and a monohydrate. The single-crystal X-ray structure of the high-temperature polymorph form I is presented for the first time and the energetic relationship between forms I and II is investigated using the partial charges and chemical hardness analysis (PACHA) algorithm. It is shown that the interactions in the form I crystal network are stronger, especially the hydrogen bond. The singlecrystal neutron structure of the monohydrate demonstrates static disorder of the water molecule as well as dynamic disorder of the methyl groups. PACHA investigations based on the neutron coordinates reveal that the homomeric interactions in this form are stronger than the interaction of the water with the host molecules. The dehydration of the hydrate should thus leave the theophylline network intact, explaining the isomorphic powder X-ray diffractograms of the monohydrate and its dehydrated form III.

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“…We have been working on a concept of “compartmentalized” coordination polymers in which van der Waals interactions between components of the coordination polymer framework are replaced by a cascade of more specific, directional interactions that limit the ways in which the coordination polymer strands can interact 18. 19 More generally, we have shown that such a strategy can be used to engineer the formation of discrete water clusters 20. 21 In the particular case of coordination polymers, we aim to engineer the creation of materials with a high surface area that contain void space for guest inclusion.…”

Section: Methodsmentioning

confidence: 99%