Crystallographic Computing System JANA2006: General features

@article{Petek2014CrystallographicCS,
  title={Crystallographic Computing System JANA2006: General features},
  author={V{\'a}clav Petř{\'i}{\vc}ek and Michal Du{\vs}ek and Luk{\'a}{\vs} Palatinus},
  journal={Zeitschrift f{\"u}r Kristallographie - Crystalline Materials},
  year={2014},
  volume={229},
  pages={345 - 352}
}
Abstract JANA2006 is a freely available program for structure determination of standard, modulated and magnetic samples based on X-ray or neutron single crystal/ powder diffraction or on electron diffraction. The system has been developed for 30 years from specialized tool for refinement of modulated structures to a universal program covering standard as well as advanced crystallography. The aim of this article is to describe the basic features of JANA2006 and explain its scope and philosophy… 

Figures from this paper

Crystallographic computing system Jana2006: solution and refinement of twinned structures

Abstract Twinning is a phenomenon complicating structure analysis of single crystals of standard as well as modulated structures. Jana2006 as a software for advanced structure analysis contains tools

Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction.

Results are compared with results from the high-quality synchrotron single-crystal study by Birkedal et al. demonstrating that powder X-ray diffraction potentially provides a viable alternative for electron density determination in simple molecular crystals where high- quality single crystals are not available.

Symmetry-Based Computational Tools for Magnetic Crystallography

In recent years, two important advances have opened new doors for the characterization and determination of magnetic structures. Firstly, researchers have produced computer-readable listings of the

Computational Tools for Magnetic Crystallography

In recent years, two important advances have opened new doors for the characterization and determination of magnetic structures. Firstly, researchers have produced computer-readable listings of the

Nuclear structures: Twinning and modulation in crystals

Crystal structure analysis is a standard technique routinely applied to single crystals as well as powders. However the process is not so straightforward if the crystal sample is affected by twinning

Spin-resolved charge density and wavefunction refinements using MOLLYNX: a review

MOLLYNX is a new crystallographic tool developed to access a more precise description of the spin-dependent electron density of magnetic crystals, taking advantage of the richness of experimental

Structure determination of small molecule compounds by an electron diffractometer Synergy-ED

MicroED has extended the limits of crystallography by enabling the determination of 3D-molecular structures from sub-μm microcrystals. However, measurements using microED require experts in both

Solution and Refinement of Magnetic Structures with Jana2006

Structure analysis of standard crystals is becoming more and more a routine task due to considerable improvements in equipments complemented by the use of modern methods such as charge flipping [1].

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data.

A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å, which is significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities.
...

References

SHOWING 1-10 OF 33 REFERENCES

Refinement of modulated structures against X-ray powder diffraction data with JANA2000

JANA is a computer program for the refinement and analysis of periodic and aperiodic (incommensurately modulated structures and composite crystals) crystal structures. Here a new module is introduced

Methods of structural analysis and computer program JANA2000

Abstract State of the art is presented in the field of structure analysis of aperiodic crystals. Based on the superspace theory that recovers translation periodicity of aperiodic crystals in a (3 +

Structure analysis of displacively modulated molecular crystals

A structure-factor formalism for incommensurate modulated structures is derived. It allows for several simultaneous translational and rotational displacements of molecules or molecular segments,

SUPERFLIP– a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions

SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm and has been successfully compiled and tested on a variety of operating systems.

SIR2004: an improved tool for crystal structure determination and refinement

SIR2004 is the evolution of the SIR2002 program [Burla, Camalli, Carrozzini, Cascarano, Giacovazzo, Polidori & Spagna (2003). J. Appl. Cryst. 36, 1103]. It is devoted to the solution of crystal

Generalized atomic displacements in crystallographic structure analysis

An attempt is made to summarize both theoretical and experimental aspects of generalized atomic displacement parameters (ADP's) in crystalline matter. Generalized displacement parameters are used to

Advances in solution of modulated structures reflected by Jana system

The latest development in the x-ray diffractometers makes modulated structures more frequent and accessible than ever before. The last version of Jana software, Jana2006, contains improvements

Structure analysis of modulated crystals. III. Scattering formalism and symmetry considerations: extension to higher-dimensional space groups

Formalisms are developed for the scattering intensities of d-dimensional modulated molecular crystals, in which molecules or groups of atoms displace as rigid bodies. Expressions are given for the

EXPO2009: structure solution by powder data in direct and reciprocal space

The program EXPO2009 is the evolution of EXPO2004 [Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst. 37, 1025–1028]. EXPO2009 performs all the steps of ab

Structure analysis of modulated molecular crystals. V: Symmetry restrictions for one-dimensionally modulated crystals

Symmetry restrictions that apply to amplitudes of displacement waves when atoms or rigid molecules are located at special positions in a modulated structure are tabulated for various crystallographic