Communication
ChemComm
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and their electron density maps were very easily obtained using
routine X-ray data from standard laboratory diffractometers. As such
we believe this approach is interesting for the field as it is currently
underutilizing the available X-ray data. This is because this approach
for instance showed that it was possible to explore the characteristics
of the included guests/PSM and the electron density analysis gives
much more information than is not normally available from
standard crystallographic methods including the observations that:
(1) the guests with acidic protons were localized near the zinc cluster
motifs; (2) the PSMs with bigger or more rigid moieties could make
the guests more stabilized; (3) 2D electron density maps showed
more clearly how guests become disordered at higher temperatures.
This research therefore opens up the way for researchers to use X-ray
data collected from conventional laboratory equipment to help
evaluate the nature of the as-synthesized and crystallized MOFs, as
well as to aid modeling approaches/simulations used to explore the
‘inner-space’ of many MOFs in an effort to understand, design and
predict their physical properties (as well as to discuss the limitations
of such an approach).9 We are now attempting to develop model
systems to directly compare both routine laboratory and high
intensity/high resolution data gained from synchrotron sources.
We thank the ESPRC, WestCHEM, and University of Glas-
gow. L.C. thanks the Royal Society and the Wolfson Foundation
for a Merit Award.
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2274 | Chem. Commun., 2014, 50, 2271--2274
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