Literature References for Software

Literature References for Software used in Structural Analyses at the NCSU X-ray Structural Facility

DIFABS, the controversial "absorption" correction program.
DIFFRAC, Eric Gabe's and Peter White's diffractometer control program.
DIRAX, Albert Duisenberg's direct space indexing program.
DIRDIF, Paul Beurskens' Structure Solution Package
NRCVAX, Eric Gabe, et. al. crystallographic program package.
PATSEE, Ernst Egert's structure solution package
PLATON, Ton Spek's exhaustive geometric analysis & plotting program.
Psi Scan Empirical Absorption Corrections
SHELXS, George Sheldrick's strucuture solution program.
SHELXL, George Sheldrick's structure refinement program.
SIR92, Carlo Giacovazzo et. al. structure solution program with cool graphic user interface.
SIR97, Carlo Giacovazzo et. al. updated version of SIR92
Molecular Bond Lengths, Frank Allen et. al.

Reference for DIFABS:
Walker, N. and Stuart, D. Acta Cryst. 1983, A39, 158-166.

Reference for DIFFRAC:
"DIFFRAC -- A Diffractometer Independent Control Program."
E. J. Gabe, Institute for Environmental Research and Technology, National Research Council of Canada, Ottawa, Ontario K1J 8L9 and
P. S. White, Dept. of Chemistry, University of North Carolina, Chapel Hill, NC, 276599-3290

Presented at: American Crystallographic Association Annual Meeting 1994, Atlanta, Georgia, June 25 - July 1.

Reference for DIRAX:
Duisenberg, A. J. M. J. Appl. Cryst. 1992, 25, 92-96.

Reference for DIRDIF92:
DIRDIF: A Computer Program System for Crystal Structure Determination by Patterson Methods and Direct Methods Applied to Difference Structure Factors.

Beurskens, P. T.; Admiraal, G.; Beurskens, G.; Bosman, W. P.; Garcia-Granda, S.; Gould, R. O.; Smits, J. M. M. and Smykalla, C.

Crystallography Laboratory, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands

References relevant to the NRCVAX System.

1. Full System Reference :
Gabe, E. J.; Le Page, Y.; Charland, J. P.; Lee, F. L. and White, P. S. J. Appl. Cryst. 1989, 22, 384-387.

2. Scattering Factors from Int. Tab. Vol. 4 :
International Tables for X-ray Crystallography, Vol. IV, 1974 Kynoch Press, Birmingham, England.

The following references may also be relevant.

3. ORTEP Plotting :
Johnson, C. K., (1976) ORTEP - A Fortran Thermal Ellipsoid Plot Program, Technical Report ORNL-5138, 1976 Oak Ridge

4. Pluto Plotting :
Motherwell, S. University Chemical Laboratory, Cambridge, 1978

5. Missing Symmetry Treatment by MISSYM :
Le Page, Y., J. Appl. Cryst. 1988, 21, 983-984.

6. Grouping of Equivalent Reflections in DATRD2 :
Le Page, Y. and Gabe, E.J., J. Appl. Cryst. 1979, 12, 464-466.

Reference for PATSEE:
Egert, E.; Sheldrick, G. M. Acta Cryst. 1985, A41, 262-268.

Reference for PLATON:
Spek, A. L. Acta Cryst. 1990, A46, C34.

Reference for Psi-scans:
North, A. C. T.; Phillips, D. C. and Mathews, F. S. Acta Cryst. 1968, A24, 351-359.

Reference for SHELXS-86:
Robinson, W. T.; Sheldrick, G. M. Crystallographic Computing 4. Techniques and New Technologies. 1988 edited by N. W. Isaacs & M. R. Taylor, pp. 366-377. International Union of Crystallography, Oxford Univ. Press

Reference for SHELXL-93:
I know I have it somewhere in the documentation.

Reference for SIR92:
Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A.; Burla, M. C.; Polidori, G.; Camalli, M. J. Appl. Cryst. 1994, 27, 435.

Reference for SIR97:
Altomare, A.; Burla, M. C.; Camalli, M.; Cascarano, G. L.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Polidori, G.; Spagna, R. J. Appl. Cryst. 1999, 32, 115-119.

Good Reference for standard Molecular Bond Lengths:
Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; and Taylor, R., J. Chem. Soc. Perkin Trans. 2 1987, S1-S19.
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