1.7 - References for programs and algorithms in the WinGX system

Farrugia, L. J. (1999) J. Appl. Cryst. 32, 837-838.

Individual program references (also available from the REFERENCES menu item)

1. ABSEN - McArdle, P.(1996) J. Appl. Cryst. 29, 306.
2. ANALYTICAL - de Meulenaar, J., Tompa, H. (1965) Acta Cryst. A19, 1014-1018.
3. CAD4 Express Software. (1994) Enraf-Nonius, Delft, The Netherlands.
4. CAMEL JOCKEY - (a) Flack, H. D. (1974) Acta Cryst. A30, 569-573. (b) Flack, H. D. (1975) J. Appl. Cryst. 8, 520-521. (c) Flack, H. D. (1977) Acta Cryst. A33, 890-898.
5. CAMERON - Watkin, D. M., Pearce, L. and Prout, C. K. A Molecular Graphics Package. (1993) Chemical Crystallography Laboratory, University of Oxford, England.
6. DIFABS - Walker, N. and Stuart, D. (1983) Acta Cryst. A39, 158-166.
7. DIFRAC - Flack, H. D. and Schwarzenbach, D. (1992) J. Appl. Cryst. 25, 455-459.
8. DIRDIF96 program system. Beurskens, P. T., Beurskens, G., Bosman, W. P., de Gelder, R., Garcia-Granda, S., Gould, R. O., Israel, R. and Smits, J. M. M. (1996). The DIRDIF96 Program System, Technic
9. GX program system. Mallinson, P. R. and Muir, K. W. (1985) J. Appl. Cryst. 18, 51-53.
10. IDEAL - Gould, R. O., Moulden, N. and Taylor, P. (1988) Department of Chemistry, University of Edinburgh, Scotland.
11. MISSYM (ADDSYM) Algorithm - (a) LePage, Y. (1987) J. Appl. Cryst. 20, 264-269. (b) Spek, A. L. (1988) J. Appl. Cryst., 21, 578-579.
12. MULTISCAN - Blessing, R. H. (1995) Acta Cryst. A51, 33-38.
13. ORTEP3 for Windows - Farrugia, L. J. (1997) J. Appl. Cryst. 30, 565.
14. PATSEE - Egert, E. and Sheldrick, G. M. (1985) Acta Cryst. A41, 262-268.
15. PARST - (a) Nardelli, M. (1983) Comput. Chem. 7, 95-97. (b) Nardelli, M. (1995) J. Appl. Cryst. 28, 659.
16. PLATON/PLUTON - Spek, A. L. (1990) Acta Cryst. A46, C34
17. PROFIT - Profile fitting data reduction. (a) Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580. (b) Strel'tsov, V. A. and Zavodnik, V. E. (1989) Sov. Phys. Cryst. 34, 824-828. (c) Stre
18. PSISCANS - North, A. C. T., Phillips, D. C. and Mathews, F. S. (1968) Acta. Cryst. A24, 351-359.
19. RASTEP - Raster3D Graphical Package. (a) Merritt, E. A. and Bacon. D. (1997) J. Meth. Enzym. 277, 505-524. (b) Merritt, E. A. and Murphy, M. E. P. (1994) Acta. Cryst. D50, 869-873. (c) Bacon. D.
20. SHELXL93 - Sheldrick, G.M. (1993) SHELXL93. Program for the Refinement of Crystal Structures. University of Göttingen, Germany.
21. SHELX97 [Includes SHELXS97, SHELXL97, CIFTAB (and SHELXA?) ] - Sheldrick, G. M. (1997). SHELX97. Programs for Crystal Structure Analysis (Release 97-2). University of Göttingen, Germany.
22. SIR92 - A program for crystal structure solution. Altomare, A., Cascarano, G., Giacovazzo, C. and Guagliardi, A. (1993) J. Appl. Cryst. 26, 343-350.
23. SQUEEZE - Sluis, P. v.d. and Spek, A. L. (1990) Acta Cryst. A46, 194-201.
24. STRUPLO - Fischer, R. X. (1985) J. Appl. Cryst. 18, 258-262.
25. THMA11 - TLS Thermal Motion Analysis. (a) Schomacher, V. and Trueblood, K. N. (1968) Acta Cryst. B24, 63-76. (b) Dunitz, J. D. and White, D. N. J. (1973) Acta Cryst. 1973, A29. 93-94.
26. XABS2 - Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56
27. XCAD4 - CAD4 Data Reduction. Harms, K. and Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4 Diffractometer Data. University of Marburg, Germany.
28. XHYDEX - Orpen, A. G. (1980) J. Chem. Soc., Dalton Trans. 2509.

Other useful crystallographic references

• ABSORPTION CORRECTION (ANALYTICAL) - Katayama, C. (1986) Acta Cryst. A42, 19-23.
• ABSORPTION CORRECTION (NUMERICAL) - (a) Busing, W. R. and Levy, H. A. (1957) Acta Cryst. 10, 180-182. (b) Coppens, P., Leiserowitz, L. and Rabinovich, D. (1965) Acta Cryst. 1965, 1035-1038.
• CAMBRIDGE DATA BASE - Allen, F. H., Kennard, O. and Taylor, R. (1983) Acc. Chem. Res. 16, 146-153.
• CHOOSING A CENTRE OF SYMMETRY - Marsh, R. E. (1995) Acta Cryst. B51, 897-907.
• CIF FORMAT - Hall, S. R., Allen, F. H. and Brown, I. D. (1991) Acta Cryst. A47, 655-685.
• DATA REDUCTION - (a) Blessing, R. H. (1987) Cryst. Rev. 1, 3-58. (b) Blessing, R. H. and Langs, D. A. (1987) J.Appl. Cryst. 20, 427-428.
• DECOMPOSITION CORRECTIONS - (a) Abrahams, S. C. and Marsh, P. (1987) Acta Cryst. A43, 265-269. (b) Ibers, J. A. (1969) Acta Cryst. B25, 1667-1668.
• DIFFICULT REFINEMENTS - Watkin, D. (1994) Acta Cryst. A50, 411-437.
• EXTINCTION CORRECTIONS - (a) A. C. Larson In "Crystallographic Computing" Ed. F. R. Ahmed, Munksgaard, Copenhagen, 1970, pp. 291-294. (b) Larson, A. C. (1967) Acta Cryst. 23, 664-665. (c) Zachari
• FLACK X-PARAMETER - (a) Flack, H.D. (1983) Acta Cryst. A39, 876-881. (b) Bernardinelli, G. and Flack, H. D. (1985) Acta Cryst. A41, 500-511.
• INTERNATIONAL TABLES VOL A - Hahn, T. Ed., International Tables for Crystallography, Volume A, Kluwer Academic Publishers, Dordrecht, The Netherlands, 1995.
• INTERNATIONAL TABLES VOL C - Wilson, A.J.C., Ed., International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands, 1995.
• LATTICE SYMMETRY DETERMINATION - (a) Mighell, A. D. and Rodgers, J. R. (1980) Acta Cryst. A36, 321-326. (b) Baur, W. H., Tilmanns, E. (1986) Acta Cryst. B42, 95-111.
• LEARNT PROFILE ANALYSIS - (a) Diamond, R. (1969) Acta Cryst. A25, 43-55. (b) Clegg, W. (1981) Acta Cryst. A37, 22-28.
• OBLIQUE CELL ERRORS - Muir, K. W. and Mallinson, P. R. (1993) J. Appl. Cryst. 26, 142-143.
• ORIGIN FIXING IN POLAR SPACE GROUPS - Flack, H. D. and Schwarzenbach, D. (1988) Acta Cryst. A44, 499-506.
• ORTEP-I - Johnson, C.K. (1965) Report ORNL-3794. Oak Ridge National Laboratory, Oak Ridge, Tennessee, U.S.
• ORTEP-II - Johnson, C.K. (1976) Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, Tennessee, U.S.
• ORTEP-III - Burnett, M. N. and Johnson, C.K.(1996) Report ORNL-6895. Oak Ridge National Laboratory, Oak Ridge, Tennessee, U.S.
• PEANUT COMPUTER GRAPHICS- (a) Hummel, W., Hauser, J. and Bürgi, H.-B. (1990) J. Mol. Graph. 8. 214-220. (b) Hummel, W., Raselli, A. and Bürgi, H.-B. (1990) Acta Cryst. B46, 683-692.
• PHASE ANNEALING in SHELXS - Sheldrick, G. M. (1990) Acta Cryst. A46, 467-473.
• QUARTERNION FITTING - Mackay, A. L. (1984) Acta Cryst. A40, 165-166.
• RACEMIC TWINNING - Flack, H. D. (1983) Acta Cryst. A39, 876-881.
• RING PUCKERING ANALYSIS- Cremer, D. and Pople, J. A. (1975) J. Am. Chem. Soc. 97, 1354-1358.
• SAINT: Area-Detector Integration Software. (1995) Siemens Industrial Automation, Inc.: Madison, WI.
• SADABS: Area-Detector Absorption Correction. (1996) Siemens Industrial Automation, Inc.: Madison, WI..
• SCHAKAL : Keller, E. (1989) J. Appl. Cryst. 22, 12-22.
• SHELXS86 - Sheldrick, G. M., In "Crystallographic Computing 3", Ed. G. M. Sheldrick, C. Kruger and R. Goddard, Oxford University Press. pp. 175-189, 1985.
• SHELXS86 - Program for Crystal Structure solution. Sheldrick, G. M., Institüt für Anorganische Chemie der Universität, Tammanstrasse 4, D-3400 Göttingen, Germany, 1986.
• SMART: Area-Detector Software Package. (1993) Siemens Industrial Automation, Inc.: Madison, WI.
• STANDARD BOND DISTANCES - Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G. and Taylor, R. (1992) International Tables for Crystallography, Volume C.
• STATISTICAL DESCRIPTORS IN CRYSTALLOGRAPHY - Schwarzenbach, D., Abrahams, S. C., Flack, H. D., Gonschorek, W., Hahn, T., Huml, K., Marsh, R. E., Prince, E., Robertson, B. E., Rollet, J. S. and Wil
• STRUCTURE INVERSION FOR SPECIAL SPACE GROUPS - (a) Parthe, E. and Gelato, L. M. (1984) Acta Cryst. A40, 169-183. (b) Bernardinelli, G and Flack, H. D. (1985) Acta Cryst. A41, 500-511.
• teXsan : Single Crystal Structure Analysis Software, Version 1.6 (1993). Molecular Structure Corporation, The Woodlands, Texas 77381.
• THERMAL MOTION IN CRYSTALS (REVIEWS) - (a) Dunitz, J. D., Schomaker, V. and Trueblood, K. N. (1988) J. Chem. Phys. 92, 856-867. (b) Dunitz, J. D., Maverick, E. F. and Trueblood, K. N. (1988) Angew