standard software references

This page provides details of how to cite commonly used computer programs.

Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

APEX, APEX2, SMART, SAINT, SAINT-Plus:

Bruker (2012). Program name(s). Bruker AXS Inc., Madison, Wisconsin, USA. [Older versions (pre-1997) should refer to Siemens Analytical X-ray Instruments Inc. instead of Bruker AXS.]

ATOMS:

Dowty, E. (2006). ATOMS. Shape Software, Kingsport, Tennessee, USA.

CAD-4 Software:

Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS). Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database::

Groom, C. R. & Allen, F. H. (2014). Angew. Chem. Int. Ed. 53, 662-671. [Older reference: Allen, F. R. (2002). Acta Cryst. B58, 380-388.]

CAMERON:

Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON. Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs::

Oxford Diffraction (2006). Program name(s). Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.

CrysAlis PRO:

Agilent (2014). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, Oxfordshire, England.

CrystalMaker:

Palmer, D. C. (2014). CrystalMaker. CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.

CRYSTALS:

Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT:

Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft, The Netherlands.

DENZO/SCALEPACK:

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND:

Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
[avoid using the reference 'W. T. Pennington (1999). J. Appl. Cryst. 32, 1028-1029' as this is just a software review]

DIF4 and REDU4:

Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt, Germany.

DIRAX:

Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

enCIFer:

Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD:

Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000:

Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic.

Mercury:

Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.

Mogul:

Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell, W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris, S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII:

Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA.

ORTEPIII:

Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3:

Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

PARST:

Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON:

Spek, A. L. (2009). Acta Cryst. D65, 148-155.

PLATON SQUEEZE:

Spek, A. L. (2015). Acta Cryst. C71, 9-18.

PROCESS:

Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO:

Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

publCIF:

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

SADABS, TWINABS:

Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (1996). Program name. University of Göttingen, Germany.

All programs beginning with SHELXL:

Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.

SHELXT:

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.

SIR92:

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97:

Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002:

Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SUPERFLIP:

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.

TEXSAN:

Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC, The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

TOPOS:

Blatov, V. A. (2004). TOPOS. Samara State University, Russia.

WinGX:

Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

X-AREA, X-RED, X-RED32, X-SHAPE:

Stoe & Cie (2002). Program name(s). Stoe & Cie, Darmstadt, Germany.