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Acta Cryst. (2014). A70, C659
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Advanced features of TLS analysis within Olex2 program package allow for a detailed analysis of electronic redistribution in supramolecular systems. Particularly, the possibility of calculating TLS tensors in user-defined coordinate systems along with qualitative graphical representation of difference thermal motion are especially useful for analysis of atomic asphericity and intra- and inter-molecular electron redistribution. In addition, these features allow for a directional dynamic analysis of intermolecular motions from variable-temperature experiments. We explored the exciting new possibilities analyzing supramolecular assemblies closely resembling modern electronic materials for a series of electron donor-acceptor complexes and ion-radical salts based on aromatic octamethyl-anthracene and anti-aromatic octamethyl-biphenylene substrates. The difference TLS analysis revealed intimate details of chemical bond polarization and electronic shell expansion for acceptor components along with electronic shell contraction for donor components of the complexes indicative of intra- and intermolecular charge transfer. Also, the variable-temperature analysis of relative thermal motion of the complex components in the crystals revealed some widening of the potential-energy minima in direction of the electronic overlap as a result of intermolecular pi-orbital coupling both in charge-transfer and charge-resonance supramolecular assemblies. A theoretical interpretation of the observed peculiarities was undertaken supported by respective spectroscopic data.

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Acta Cryst. (2014). A70, C1730
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Olex2 [1] is free, open source software which has been in the development at Durham University since 2004, with first public releases appearing in 2008. It is being actively developed and new versions are frequently released. Olex2 has established itself as a well-known, self-contained crystallographic package which, in additions to its own structure solution and refinement utilities, provides a unified user interface to external programs such as Sir, Superflip and the ShelX suit of programs. It provides number of tools for model building, structure and data analyses, CIF generation and reports preparation. From the beginning Olex2 was developed with visual feedback in mind and currently it provides `traffic-light' indications for data and the structure refinement and the default ADP rendering always gives an instant indication of the model quality. This presentation will focus on the aspects of the recent and future developments in Olex2.
Keywords: Software; open-source.
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