The extensivey used, very powerful and most readily available method
for characterising compounds which can be obtained as SINGLE Crystals (= with almost perfect periodicity of the molecules/ions/atoms). It gives extensive information about
compounds in solid state.
My Experiences are described below:
Operation of Enraf-Nonius CAD4 Diffractometer;
Structure Solution and Refinement using MULTAN-82, SHELX-76, SHELXS-86 & SHELXL-93 Programs;
Experienced from ~220 crystal structures during 1989-1999; AND
Operation of Nonius KappaCCD Single Crystal X-ray Diffractometer (660 datasets during 2000-2011)
Edited a NEW, Free Access Online book (Dec-2011): "Current Trends in X-ray Crystallography"
Written a MANUAL for Single crystal X-ray Crystallography:
Written a FORTRAN program for the data processing.
Use of PCs (DOS and Windows), VAX, MicroVax, DEC-1090, IBM RISC-6000 and some UNIX systems.
Writing programs in FORTRAN. (Little C and Turbo Basics)
Published Two Papers in Crystallography Journals:
- XTALDB.FOR ** To handle the recent KappaCCD's high output of datasets, this small database program has
been written. It stores some sample, cell and data information in ascii database and currently searches on cell, formula, crystal code.
Also it generates summary for: Space Groups, User/Group and Annual data.
- CIF2INS.FOR ** Creates .INS (and .HKL) files for SHELXS (and SHELXL) from KappaCCD's IMPORT.CIF file.
- XRAYACS.FOR ** CAD4 Single crystal X-ray data processing (Intensity calculation, LP correction & absortion corrections; either F or F2). More than 1500 lines.
- SELECT.FOR ** To select strong reflections in desired angle range for refining the cell.
- CHIACS.FOR ** For selecting reflections for PSI data collection (upto orthorhombic only additional octants are searched).
- DATAFALL.FOR ** To study the fall of intensity as a function of Theta.
- FOFC.FOR ** To convert the CIF format Fo-Fc output of SHELXL-93 to three reflections per line for WINWORD.
- CHNACS.FOR ** Calculation of elemental % from Empirical Formula
- NMRTC.FOR ** Calculation of activation energy from NMR Tc (Coalescense Temperature) and frequency difference; it can back calculate where the Tc will be
for peaks for which Tc was not observed but activation energy has been calculated from other peaks.
- XRAYACSC.CPP C version of XRAYACS. It can make all the required files directly to run the SHELXS program. But absorption correction routines are not included yet.
"Superstructural Variety from an Alkylated Triazine: Formation of One-Dimensional
Hydrogen-Bonded Arrays or Cyclic Rosettes", M.L. Highfill, A. Chandrasekaran,
D.E. Lynch, D.G. Hamilton, Crystal Growth & Design, 2002, 2, 15-20.
"Crystal Structure of the Protonated Salt of an (Amino)spirocyclic
Cyclotriphosphazene", A.Chandrasekaran, Acta Cryst. Sect. C, 1994,
COMPRESSED EXECUTABLE FILES FOR MSDOS & WINDOWS ARE ALSO AVAILABLE!
Including SHELXS, SHELXL and ORTEX programs (Totally complete for crystallography!).
Some Useful References are:
- Crystal structure determination, W. Clegg; Oxford University Press, New York, 1998; [QD945.C56]
- Computer modelling in inorganic crystallography, C.R.A. Catlow; Academic Press, San Diego,
- The basics of crystallography and diffraction, C. Hammond; Oxford University Press, New York,
- X-ray charge densities and chemical bonding, P. Coppens; Oxford University Press, New York,
- The crystal as a supramolecular entity, G.R.Desiraju; Wiley Publishers,
NewYork, 1996; [QD921.C755]
- Crystallography of supramolecular compounds, G. Tsoucaris, J.L. Atwood, J. Lipkowski;
Kluwer Academic Publishers, Boston, 1996; [QD381.9.S87 C79]
- Crystal growth for beginners: fundamentals of nucleation, crystal growth,
and epitaxy, I.V.Markov; world Scientific Publishers, River Edge, NJ, 1995; [QD921.M355]
- X-ray analysis and the structure of organic molecules, J.D. Dunitz;
VCH, New York, 1995; [QD945.D84]
- Introduction to crystallographic statistics, U. Shmueli, G.H. Weiss;
Oxford University Press, New York, 1995; [QD919.S55]
- Crystal structure analysis for chemists and biologists, J.P.Glusker, M.Lewis
& M.Rossi; VCH Publishers, NewYork, 1994; [QD945.G583]
- Modern crystallography, B.K.Vainshtein, 2nd English Edition, Springer-Verlag, NewYork,
1994; [QD905.2 M63]
- Principles of protein crystallography, J.Drenth, Springer-Verlag, NewYork, 1994; [QP551.D74]
- Practical protein crystallography, D.E.McRee, Academic Press, SanDiego, 1993; [QP551.M366]
- Structure determination by X-ray crystallography, M.F.C.Ladd & R.A.Palmer;
Plenum Press, NewYork, 3rd Edition, 1993; [QD945.L32]
- Crystallization, J.W.Mullin; Butterwoth-Heinemann, Boston, 1993; [TP156.C7 M85]
- Fundamentals of crystallography, C.Giacovazzo; Oxford Science Publishers,
- Introduction to crystallography, C.Hammond; Oxford University Press, NewYork, 1990;
- Physical methods of chemistry, 2nd Edition, volume 5, chapter 1, Wiley Publishers, NewYork, 1990; [QD61.P47]
- X-ray structure determination: a practical guide, G.H.Stout & L.H.Jensen;
2nd Edition, Wiley Publishers, NewYork, 1989; [QD945.S8]
- Modern crystallography, 4 volumes, Springer-Verlag, NewYork, 1981-1988; [QD905.2 S6813]
- Crystal structure analysis: a primer, J.P.Glusker and K.N.Trueblood, 2nd Ed,
Oxford University Press, NewYork, 1985; [QD945.G58]
- Random, non-random and periodic faulting in crystals, M.T.Sebastian & P.Krishna;
Gordon & Breach Science Publishers, Langhorne, PA, 1994; [QD931.S43]
- Symmetry in molecules and crystals, M.F.C.Ladd; Halsted Press, NewYork, 1989; [QD461.L23]
- Order and disorder in the world of atoms, A.I.Kitaigorodskii; Springer-Verlag, NewYork, 1967; [QC173.K46193]
- The control of difficult refinements, David Watkin, Acta Cryst., A50, 411-437, (1994). [Review]
- Some thoughts on choosing the correct space group, Richard E. Marsh, Acta Cryst., B51, 897-907 (1995). [Review]
- The perils of Cc: comparing the frequencies of falsely assigned space
groups with their general population, W.H.Baur & D.Kassner, Acta Cryst., B48, 356-369 (1992). [Review]
Some useful WWW connections for crystallography
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Created by Dr. A. Chandrasekaran
Department of Chemistry, University of Massachusetts, AMHERST, MA 01003, USA.