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IUCr 2021
Research reported at the 25th IUCr Congress
The triennial congresses of the IUCr are the major international scientific meetings for crystallographers worldwide. This virtual issue will present a collection of articles covering research reported at the 25th IUCr Congress. The 25th Congress was held in Prague, Czech Republic and online from 14 to 22 August 2021.
topical reviews
The history of the growth of the Protein Data Bank and the role that the community has played in developing standards and policies are described.
The rich solid-state chemistry of olanzapine uncovered during the development of this blockbuster drug has inspired the development and application of new tools and techniques for understanding molecular assembly during crystallization.
Open 
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Averaged quantities such as mean shelling numbers, scaling behaviour or diffraction for cut-and-project sets can conveniently be computed in internal space, also for systems with fractally bounded windows.
A review is presented on the strategic use of scattering and imaging tools to design immunologic complexes based on porous silica for oral vaccine formulations.
research articles
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The procedure for study of charge density at high pressures and/or high temperatures by the transferrable aspherical atom model (TAAM) is described and discussed. The experimental charge densities were verified and corroborated by periodic DFT computation. This method was tested on a salt of 5,6-dichloro-2,3-dicyanosemiquinone radical anion which comprises two-electron multicentre bonding between the radicals.
This article reviews current progress in the investigations of polyoxometalate clusters in minerals.
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A workflow to expand crystallographic fragment hits to higher affinity compounds using readily available analogs is described and successfully applied.
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Experimental charge density distribution of abiraterone acetate is reported. Intermolecular interactions in the crystals of abiraterone, abiraterone acetate and abiraterone complexes with cytochrome P450 binding pocket are compared.
CCDC reference: 2035079
Application of the PAIREF program providing automation of paired refinement is demonstrated on six data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.
Machine learning was employed on the Cambridge Structural Database to derive a general force field for all observed atom–atom interactions. The force field parameters, i.e. interatomic potentials and `critical bond distances', are derived to calculate the intermolecular Gibbs energy, which is important for the prediction of crystal structures, solubility and other thermodynamic properties.
computer programs
Open access
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The GIDInd software package is a MATLAB-based application for automated indexing of grazing-incidence X-ray diffraction data.
short communications
The group–subgroup structure of the symmetry groups describing the Diamond and Gyroid minimal surfaces in their conventional unit cells is presented.
methods communications
Support for the refinement engine phenix.refine has been implemented into PAIREF, a tool providing automatic paired refinement.
