Standard software references

For authors publishing in Acta Crystallographica Sections C and E, this page provides details of how to cite commonly used computer programs.

In addition to the list given below, we recommend that authors use the more complete list of standard computer software references that is incorporated within publCIF to ensure that their references are in the correct format for publication.

ABSCOR:

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

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

  Bruker (2007). 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.]

CAD-4 Software:

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

Cambridge Structural Database:

  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, 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.

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.

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.

or

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

All programs beginning with SHELX:

  Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

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.

TEXSAN:

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

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.

XCAD4:

  Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS:

  Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

X-SEED:

  Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.