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 \_.--._/
Mobile Phone/Voice Mail : 0412-1141-31 v
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