Related Instruction: ABST mu (NOCHECK)(LIST)
Where mu linear absorption coefficient (mm or cm depending on FACE)
NOCHECK Optional: for accepting direction cosines without checking. This option should be used with care.
LIST Optional listing of reflections with corrections.
See also Absorption Correction Menu
Analytical Absorption Correction following the de Meulenaer & Tompa algorithm (see. N.W. Alcock (1970). Crystallographic Computing, p 271)
The de Meulenaer,Tompa & Alcock code for numerical absorption correction has been implemented in PLATON and adapted to fit into the direction cosine regime introduced with SHELX-76 (compatible with SHELXL97).
Two files are needed for the calculations:
PLATON/ABST instruction file format:
TITL text
CELL lambda a b c alpha beta gamma
FACE h k l d
...(etc)...
ABST mu
Notes:
PLATON/ABST may be run for name.ins through:
platon name.ins
The corrected data are written to (SHELX HKLF 4 style): name.hkp
The standard published testdata (Alcock, N.W. (1974). Acta Cryst, A40, 332-335.) set 'abstest' is included below and may be run with:
platon abstest.ins
Three additional tests (test1, test2 & stand) are provided on the ftp-server illustrating the alternative use of 'absolute-psi'-values (Flack et al.) instead of direction cosines on 'shelxl.hkl' (Adapted from the Alcock distribution):
Contents of abstest.ins:
TITL ABSTEST CELL 1.5418 10.0006 11.0002 12.0012 95.81 101.31 106.8 FACE 1 0 0 1 FACE 0 1 1 1.5 FACE 0 -2 1 0.5 FACE -3 0 1 0.3 FACE 1 1 -4 1.3 ABST 1.0
Contents of abstest.hkl
0 1 1 734 2 1-0.76194 0.84042-0.24264 0.41352 0.44558-0.28769 0 1 1 734 2 1-0.87952 0.95800-0.01798 0.18886 0.19452-0.03663 0 0 1 454 2 1-0.83199 0.86344-0.69424 0.71659 0.06645 0.06645 0 0 -1 454 2 1 0.83199-0.86344 0.69424-0.71659-0.06645-0.06645 1 2 3 2255 2 1-0.53890 0.89307 0.01820 0.39840 0.68323-0.19531 1 2 -3 888 2 1 0.28445-0.11900 0.92766-0.64519 0.51498-0.82452 1 -2 3 1355 2 1-0.53152 0.69757-0.97176 0.79426-0.20838 0.59637 1 -2 3 1355 2 1-0.74569 0.91174-0.82812 0.65061-0.01234 0.40032 1 -2 -3 1851 2 1 0.82116-0.84382 0.44390-0.75554-0.30546-0.10401 -1 2 3 1851 2 1-0.82116 0.84382-0.44390 0.75554 0.30546 0.10401 -1 2 -3 1405 2 1 0.53152-0.69757 0.97176-0.79426 0.20838-0.59637 -1 -2 3 937 2 1-0.28445 0.11900-0.92766 0.64519-0.51498 0.82452 -1 -2 -3 2237 2 1 0.53890-0.89307-0.01820-0.39840-0.68323 0.19531
Summary of the calculations:
Crystal Face Defining Data ========================== Nr h k l Distance(mm) -------------------------------------------------------------------------------- 1 1.00 0.00 0.00 1.000 2 0.00 1.00 1.00 1.500 3 0.00 -2.00 1.00 0.500 4 -3.00 0.00 1.00 0.300 5 1.00 1.00 -4.00 1.300 Points of Intersection of Planes ================================ Crystal System Inters. of Planes -------------------------------------------------------------------------------- Vertex x y z Face No. -------------------------------------------------------------------------------- 1 = 1 0.10751 0.03693 0.17256 1 2 3 2 = 2 0.10751 0.23524 -0.02575 1 2 5 3 = 3 0.10751 -0.10472 -0.11074 1 3 5 4 = 4 0.02617 0.03693 0.17256 2 3 4 5 = 5 -0.05047 0.26684 -0.05735 2 4 5 6 = 6 -0.08677 -0.13247 -0.16625 3 4 5 NR EDGE LENGTH (mm) ============================== 1 1 2 3.387 2 1 3 3.594 3 1 4 0.813 4 2 3 3.775 5 2 5 1.694 6 3 6 1.849 7 4 5 4.037 8 4 6 4.090 9 5 6 4.343 Analytical Absorption Correction Program ------------------------------------------------------------------- (see. N.W. Alcock (1970). Cryst. Computing, p271) :: Mu = 1.000 mm(-1) Crystal Volume = 8.51033344209 mm3 H K L F**2 Sig(F**2) Transmission Volume (mm3) - - - ---- --------- ------------ ------------ 0 1 1 2191.85 5.97 0.33488 8.51033344209 0 1 1 2367.26 6.45 0.31006 8.51033344209 0 0 1 1336.56 5.89 0.33968 8.51033344209 0 0 -1 1336.56 5.89 0.33968 8.51033344209 1 2 3 7047.89 6.25 0.31995 8.51033344209 1 2 -3 5286.08 11.91 0.16799 8.51033344209 1 -2 3 5287.38 7.80 0.25627 8.51033344209 1 -2 3 4360.63 6.44 0.31073 8.51033344209 1 -2 -3 5513.00 5.96 0.33575 8.51033344209 -1 2 3 5513.00 5.96 0.33575 8.51033344209 -1 2 -3 5285.33 7.52 0.26583 8.51033344209 -1 -2 3 5283.90 11.28 0.17733 8.51033344209 -1 -2 -3 7045.97 6.30 0.31749 8.51033344209 :: Array Size Needed = 340 :: 13 Reflections Processed :: MIN Transmission = 0.16799 for the 1, 2, -3 :: MAX Transmission = 0.33968 for the 0, 0, 1 :: MEAN Transmission = 0.29318 :: Average Time per Reflection = 0.0013 Seconds