How to citate a crystallographic software

A journal references for crystallographic software:


L. J. Barbour, X-Seed – A Software Tool for Supramolecular Crystallography J. Supramol. Chem., 1, (2001) 189-191.


C. B. Hübschle, G. M. Sheldrick and B. Dittrich, ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284.


O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: A complete structure solution, refinement and analysis program. J. Appl. Cryst., 42, (2009) 339-341.


P. Kumar, B. Gruza, S. A. Bojarowski and P. M. Dominiak. Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies. Acta Cryst. A75, (2019) 398-408.

Chodkiewicz, M. L., Migacz, S., Rudnicki, W., Makal, A., Kalinowski, J. A., Moriarty, N. W., Grosse-Kunstleve, R. W., Afonine, P. V., Adams, P. D. and Dominiak, P. M. DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs. J. Appl. Cryst. 51, (2018) 193-199.


L. J. Farrugia, WinGX and ORTEP for Windows: an update. J. Appl. Cryst.,45, (2012) 849-854.


V. Petricek, M. Dusek, and L. Palatinus, Crystallographic Computing System JANA2006: General features Z. Kristallogr. 229, (2014) 345-352.


G. M. Sheldrick Phase annealing in SHELX-90: direct methods for larger structures Acta Cryst., A46, (1990) 467-473.


G. M. Sheldrick, Crystal structure refinement with SHELXL Acta Cryst., C71, (2015) 3-8. (Open Access)


George M. Sheldrick, A short history of SHELX Acta Cryst., A64, (2008) 112-122.


G. M. Sheldrick SHELXT – Integrated space-group and crystal-structure determination Acta Cryst., A71, (2015) 3-8.


A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni, R. Rizzi, N. Corriero and A. Falcicchio, EXPO2013: a kit of tools for phasing crystal structures from powder data,
J. Appl. Cryst. 46, (2013) 1231-1235.


A. Thorn and G. M. Sheldrick ANODE: anomalous and heavy-atom density calculation J. Appl. Cryst., A44, (2011) 1285-1287.

Superflip (also implemented in JANA2006, WinGX, Crystals, FullProf)

L. Palatinus and G. Chapuis, SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions, J. Appl. Cryst., 40, (2007) 786-790.

Charge-flipping algorithm (CFA)

L. Palatinus, The charge-flipping algorithm in crystallography Acta Cryst., B69, (2013) 1-16.


A. L. Spek, Structure validation in chemical crystallography Acta Cryst., D65, (2009) 148-155.

SQUEEZE (Platon)

A. L. Spek, PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors Acta Cryst., C71, (2015) 9-18.

Comment: Platon Squeeze is a tool, that determines the contribution of a disordered solvent or ion to the calculated structure factors.



Strategy of X-ray measurements for High Pressure experiments

A. Budzianowski and A. Katrusiak, Book Section: High-Pressure Crystallographic Experiments with a CCD-Detector in High-Pressure Crystallography NATO Science Series 140, (2004), 101-112. Eds.: A. Katrusiak, P. McMillan. Kluwer Academic Publishers, Springer, the Netherlands, Dordrecht (2004), 101-112.

ISBN: 978-1-4020-1954-8


M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori and R. Spagna, J. Appl. Cryst., 38,  (2005) 381-388.


Persistence of Vision Pty. Ltd. (2004). Persistence of Vision (TM) Raytracer. Persistence of Vision Pty. Ltd., Williamstown, Victoria, Australia.

Oscail 2016



K. Momma and F. Izumi,
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data.
J. Appl. Crystallogr., 44, (2011) 1272-1276.




Powder diffraction data


A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni and R. Rizzi, QUALX: a computer program for qualitative analysis using powder diffraction data J. Appl. Cryst., 41, (2008) 815-817.

Crystal Sleuth

T. A. Laetsch, R. T. Downs,
Software for identification and refinement of cell parameters from powder diffraction data of minerals using the RRUFF Project and American Mineralogist Crystal Structure Databases.
Program and Abstracts of the 19th General Meeting of the International Mineralogical Association in Kobe, Japan (2006). P08-25


M. Wojdyr, Fityk: a general-purpose peak fitting program J. Appl. Cryst., 43, (2010) 1126-1128.

Comment: curve fitting, Pawley refinement


Oishi R., Yonemura M., Nishimaki Y., Torii S., Hoshikawa A., Ishigaki T., Morishima T., Mori K., Kamiyama T.
Rietveld analysis software for J-PARC,
Nuclear Instruments and Methods A600, (2009) 94–96.

Oishi-Tomiyasu R., Yonemura M., Morishima T., Hoshikawa A., Torii S., Ishigaki T., Kamiyama T.
Application of matrix decomposition algorithms for singular matrices to the Pawley method in Z-Rietveld
J. Appl. Cryst. 45, (2012) 299–308



Materials Studio (X-Cell)



A. Coelho,
TOPAS Academic, Version 4.1. Coelho Software, (2007) Brisbane. A. Coelho, TOPAS Academic Technical Reference. Coelho Software, (2012) Brisbane.

Charge-flipping algorithm (CFA) in TOPAS

G. Oszlányi and A. Sütő,
Ab initio structure solution by charge flipping Acta Cryst., A60, (2004) 134–141.

A. A. Coelho,
A charge-flipping algorithm incorporating the tangent formula for solving difficult structures
Acta Cryst., A63, (2007) 400-406.


EVA 14, DIFFRACplus BASIC Evaluation Package, Bruker AXS User’s Manual, Release 2008


AbsorbDX 1.1.4, DIFFRACplus BASIC Evaluation Package, Bruker AXS User’s Manual, Release 2008


Bortolotti M., Lutterotti L., Lonardelli I.
ReX: a computer program for structural analysis using powder diffraction data.
J. Appl. Cryst. 42, (2009) 538-539.


Bortolotti M., Lonardelli I.,
ReX.Cell: a user-friendly program for powder diffraction indexing
J. Appl. Cryst. 46, (2013) 259-261.

Also, don’t forget to report the particular indexing engine used, e.g.:


Boultif A., Louër, D.
Powder pattern indexing with the dichotomy method,
J. Appl. Cryst. 37, (2004) 724-731,


Visser J. W.,
A fully automatic program for finding the unit cell from powder data,

J. Appl. Cryst. 2, (1969). 89-95,


Werner P.-E., Eriksson L., Westdahl, M.
TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries,
J. Appl. Cryst. 18, (1985) 367-370, doi:10.1107/S0021889885010512

Data bases:

COD – Crystallography Open Database

Merkys, A., Vaitkus, A., Butkus, J., Okulič-Kazarinas, M., Kairys, V. & Gražulis, S.
COD::CIF::Parser: an error-correcting CIF parser for the Perl language.
J. Appl. Cryst. 49 (2016).

Gražulis, S., Merkys, A., Vaitkus, A. & Okulič-Kazarinas, M.
Computing stoichiometric molecular composition from crystal structures.
J. Appl. Cryst. 48, (2015) 85-91.

Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L., Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T. & LeBail, A.
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration.
Nucleic Acids Research 40, (2012) D420-D427.

Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P. & Le Bail, A.
Crystallography Open Database – an open-access collection of crystal structures.
J. Appl. Cryst. 42, (2009) 726-729.

Downs, R. T. & Hall-Wallace, M.,
The American Mineralogist Crystal Structure Database.
American Mineralogist 88, (2003) 247-250.

PCOD – Predicted Crystallography Open Database

Le Bail
Inorganic structure prediction with GRINSP.
J. Appl. Cryst. 38, (2005) 389-395

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