standard software references

For authors publishing in Acta Crystallographica Section C, 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 (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.

or

  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.

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.


Special and virtual issues

Acta Crystallographica Section C is planning special issues on

The Structural Chemistry of Homogeneous and Heterogeneous Catalysts

NMR Crystallography

Full details are available on the special issues page.

The latest virtual issue, featuring Coordination polymers and with an introduction by Len Barbour, was published in July 2014.

What are the 'most read' articles from the recent special issues?

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