How to citate a crystallographic software

A journal references for crystallographic software:

X-Seed

L. J. Barbour, X-Seed – A Software Tool for Supramolecular Crystallography J. Supramol. Chem., 1, (2001) 189-191.
http://dx.doi.org/10.1016/S1472-7862(02)00030-8

ShelXle

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

http://dx.doi.org/10.1107/S0021889811043202

OLEX2

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.

Discamb2tsc

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. https://doi.org/10.1107/S2053273319000482

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. https://doi.org/10.1107/S1600576717015825

http://4xeden.uw.edu.pl/software/discamb/

WinGX

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

JANA2006

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

http://dx.doi.org/10.1515/zkri-2014-1737

SHELXS-90

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

http://dx.doi.org/10.1107/S0108767390000277

SHELXL

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

http://dx.doi.org/10.1107/S2053229614024218 (Open Access)

SHELX

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

http://dx.doi.org/10.1107/S0108767307043930

SHELXT

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

http://dx.doi.org/10.1107/S2053273314026370

EXPO

http://www.ba.ic.cnr.it/softwareic/

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.

ANODE

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

http://dx.doi.org/10.1107/S0021889811041768

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.

http://dx.doi.org/10.1107/S0021889807029238

Charge-flipping algorithm (CFA)

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

http://dx.doi.org/10.1107/S2052519212051366

Platon

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

http://dx.doi.org/10.1107/S090744490804362X

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.

http://dx.doi.org/10.1107/S2053229614024929

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

CrysAlisPro

 

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.

http://dx.doi.org/10.1007/978-1-4020-2102-2_7

ISBN: 978-1-4020-1954-8

SIR2004

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.

POV-Ray

Persistence of Vision Pty. Ltd. (2004). Persistence of Vision (TM) Raytracer. Persistence of Vision Pty. Ltd., Williamstown, Victoria, Australia. http://www.povray.org/

Oscail 2016

 

VESTA

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

http://dx.doi.org/10.1107/S0021889811038970

Diamond

 

 

Powder diffraction data

QualX2

http://www.ba.ic.cnr.it/softwareic/

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.

http://dx.doi.org/10.1107/S0021889808016956

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

http://rruff.info/about/press_publications.php

Fityk

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

http://dx.doi.org/10.1107/S0021889810030499

Comment: curve fitting, Pawley refinement

Fityk

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

Endevour

FullProf

Materials Studio (X-Cell)

 

TOPAS

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.

http://dx.doi.org/10.1107/S0108767303027569

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

http://dx.doi.org/10.1107/S0108767307036112

EVA

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

Absorb

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

ReX

http://www.rexpd.com/rexpd/

Bortolotti M., Lutterotti L., Lonardelli I.
ReX: a computer program for structural analysis using powder diffraction data.
J. Appl. Cryst. 42, (2009) 538-539.
http://dx.doi.org/10.1107/S0021889809008309

ReX.Cell

http://www.rexpd.com/rexcell/

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.:

DICVOL

Boultif A., Louër, D.
Powder pattern indexing with the dichotomy method,
J. Appl. Cryst. 37, (2004) 724-731,
doi:10.1107/S0021889804014876

ITO

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

J. Appl. Cryst. 2, (1969). 89-95,
doi:10.1107/S0021889869006649

TREOR

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

http://www.crystallography.net/cod/

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

http://www.crystallography.net/pcod/

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

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