Shelxs97 & OMIT & "FMAP 1 for Patterson" problems?

Lachlan Cranswick lachlan at melbpc.org.au
Fri Oct 24 05:24:08 EST 1997


Hi All,

I am trying to use the OMIT instruction (OMIT 1 70) for Shelxs97 to
put a limit on ESDs and 2-theta angle.  This is for some data
extracted from powder diffraction data using the LeBail
method and Fullprof).
(looking at the ESDs, the quality of the data is not like 
that of a single crystal) The overall aim is to get
 a Patterson using the FMAP 1 instruction.

---

Problem is that while Shelxs97 seems to say it accepts the OMIT 
instruction, it does not seem to be applying it(?) as we get
the same result if the OMIT is excluded.

If we physically delete the high angle HKLs - we obtain a
different results as expected.
But then we are not sure about the number of ESDs for the 
intensities it is using (the default is 4 esds)?

Has anyone else encountered this problem or is there an obvious fix?
The ins file and PART of the hkl file is given below:

Cheers,

Lachlan.


=================
TITL   intergrowth   C 2/m               
CELL   1.5406    9.9270    3.7668   21.1417   90.0000   93.1114   90.0000
ZERR    1    0.0010    0.0010    0.0010    0.0000    0.0300    0.0000
LATT   7
SYMM  -X, +Y, -Z     
SFAC  TI  O
UNIT  24  44
OMIT 1   70
FMAP 1
PLAN  50
HKLF 3
END  


=================

   0   0   4    0.00    0.00
   2   0   0   15.95    5.01
   2   0  -1   17.09    3.61
   2   0   1   14.85    4.18
   2   0  -2    0.00    0.00
   2   0   2   22.29    4.68
   0   0   5   24.44    4.10
   2   0  -3   22.59    4.22
   2   0   3    7.39    9.48
   2   0  -4    0.01    0.00
   1   1   0   40.23    1.81
   0   0   6   67.36    2.96
   2   0   4   66.61    2.93
   1   1  -1    7.93    0.65
   1   1   1   16.43    2.02
   1   1  -2    5.62    2.74
   1   1   2    8.92    2.52
   2   0  -5   25.84    5.82
   1   1  -3    5.54    7.52
   2   0   5   18.61    8.85
   1   1   3    5.03    2.51
   0   0   7   10.75   10.45
   1   1  -4   23.87    4.84
   2   0  -6   14.71    2.84
   1   1   4   22.09    4.75
   2   0   6   43.69    8.08
   1   1  -5    5.34    8.19
   1   1   5    0.00    0.00
   2   0  -7    3.46    3.66
   0   0   8   14.37   13.83
   2   0   7   21.84    6.52
   1   1  -6   14.31    3.77
   3   1   0   27.72    4.07
   3   1  -1   11.40    1.48
   4   0   0   16.10    2.07
   4   0  -1   14.73    1.87
   1   1   6   19.36    2.37
   3   1   1   32.40    3.77
   4   0   1   21.85    3.13
   4   0  -2   13.98    2.37
   3   1  -2    7.96    1.51
   3   1   2   13.49    4.99
   2   0  -8   17.31    5.07
   4   0   2   18.32    5.34
   4   0  -3    7.98    2.82
   3   1  -3    0.96    0.48
   0   0   9    0.00    0.00
   1   1  -7   18.91    3.94
   3   1   3   18.67    3.94
   4   0   3   43.40    6.41
   4   0  -4   21.85    3.69
   3   1  -4    9.73    2.35
   2   0   8    9.85    3.04
   1   1   7   11.01    5.20
   3   1   4    5.07    9.08
   4   0   4   12.47   10.86
   4   0  -5   12.14    8.05
   3   1  -5   10.61    6.75
   2   0  -9   14.98   13.25
   1   1  -8    0.10    0.89
   0   0  10    0.00    0.00
   3   1   5    0.11    0.44
   1   1   8    9.74   11.58
   4   0   5    9.95    9.07
   4   0  -6    7.59    6.01
   2   0   9    9.75    7.53
   3   1  -6   11.56    9.53
   3   1   6   22.50    8.59
   2   0 -10   35.26    8.25
   4   0   6   22.89    5.21
   1   1  -9   13.22    3.61
   4   0  -7   17.20    5.14
   3   1  -7   10.89    6.06
   1   1   9    0.00    0.00
   0   0  11    0.00    0.00
   2   0  10    0.00    0.00
   0   2   0   17.77    2.15
   3   1   7   47.57    4.25
   0   2   1   81.32    6.00
   4   0   7   26.59    3.32
   4   0  -8   16.48    3.67
   0   2   2   11.59    3.09
   3   1  -8   10.76    4.34
   1   1 -10    7.02    4.90
   2   0 -11    7.63    4.70
   0   2   3   15.48    8.82
   1   1  10    4.79   10.35
   0   2   4    0.00    0.00
   3   1   8    0.00    0.00
   2   2   0    0.01    0.00
   0   0  12    0.09    0.13
   4   0   8    0.11    0.15
   2   0  11    0.57    0.62
   2   2  -1    0.55    0.56
   5   1  -1    2.17    1.62
   5   1   0    3.84    2.49
   4   0  -9   22.93   10.39
   2   2   1   18.11    8.22
   5   1  -2   26.39    8.57
   3   1  -9    2.91    1.14
   2   2  -2    4.31    1.58
   5   1   1    2.76    1.06
   2   2   2    1.29    1.39
   5   1  -3   13.21    9.69
   0   2   5   10.46    7.04
   5   1   2    8.06    5.45
   2   2  -3    8.70    6.40
   2   2   3    0.52    0.86
   1   1 -11    1.06    1.63
   5   1  -4   14.78    7.41
   2   0 -12   23.48    8.81
   5   1   3   24.28    6.56
   2   2  -4   25.38    6.24
   1   1  11   15.49    4.99
   3   1   9   15.40    4.95
   0   2   6   15.03    4.76
   2   2   4   15.87    5.03
   4   0   9   17.43    5.18
   6   0  -1   21.13    4.95
   4   0 -10   24.10    5.14
   6   0   0   26.19    5.63
   5   1  -5   23.87    4.59
   6   0  -2   32.67    6.14
   3   1 -10   17.73    3.46
   5   1   4   15.88    3.14
   6   0   1   23.94    4.88
   2   2  -5   22.43    5.22
   2   0  12   31.15    9.14
   6   0  -3   21.27    7.02
   0   0  13   16.13    7.73
   6   0   2    8.95    7.28
   2   2   5    8.08   10.27
   6   0  -4    0.00    0.00
   5   1  -6    0.00    0.00
   0   2   7    0.00    0.00
   5   1   5    0.00    0.00
   6   0   3    0.00    0.00
   2   2  -6    0.01    0.00
   1   1 -12    0.20    0.57
   3   1  10   24.55   16.89
   2   0 -13    6.32    5.13
   6   0  -5    6.38    5.21
   4   0  10   10.90    8.49
   2   2   6    9.41    6.06
   1   1  12    9.36    5.74
   4   0 -11   25.65   13.51
   6   0   4   27.97   16.02
   3   1 -11    4.20    3.45
   5   1  -7    2.86    2.51
   5   1   6    0.00    0.00
   2   2  -7    0.00    0.00
   0   2   8    0.00    0.00
   6   0  -6    8.29   23.09
   2   0  13   17.13   22.34
   6   0   5   15.30   10.58
   0   0  14   20.05   10.52
   2   2   7   14.85    7.75
   4   2   0   20.90    6.83
   4   2  -1   21.03    6.76
   5   1  -8   15.88    4.38
   4   2   1   16.51    4.44
   4   2  -2   17.37    4.65
   3   1  11   18.79    5.10
   1   1 -13   15.02    4.63
   5   1   7   14.17    4.33
   6   0  -7   19.38    6.79
   4   0  11   14.80    6.67
   2   2  -8    9.45    4.58
   4   2   2    9.71    4.68
   4   2  -3    7.88    4.14
   4   0 -12   15.11   10.34
   0   2   9    5.68    4.91
   2   0 -14    6.85    5.88
   6   0   6    5.63    4.87
   3   1 -12    6.06    5.02
   1   1  13    6.48    5.32
   4   2   3   19.78    7.56
   4   2  -4   24.72    7.62
   2   2   8   32.67    9.01
   5   1  -9   17.74   14.21
   6   0  -8    5.15    4.62
   4   2   4    7.38    9.73
   5   1   8    8.31   11.31
   4   2  -5    3.64    5.68
   2   2  -9    6.18   16.57
   2   0  14    6.24   16.72
   0   0   0    0       0


Lachlan Cranswick  - Melbourne, Australia                    _--_|\  
Phone/Fax : (613) 9455-1345                                 /      \
E-mail : lachlan at melbpc.org.au                              \_.--._/
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