Examples of input for EXPO2004

Example 1

    The following example is used in case of unindexed pattern. Diffraction data are in the file crox.pow in the default format (10f8.0). The content of the file crox.exp is

%window
%structure crox
%job CROX- data from home diffractometer
%initialize
%data
  pattern crox.pow
  range 6.0 80.0 0.02
  wavelength 1.3922
  peaksearch
%ntreor
%continue

Default "profile counts file" name: crox.pow
crox.pow content:
1166.
1179.
1224.
1172.
1221.
1159.
1204.
1347.
1295.
1146.
1353.
1188.
1214.
1250.
1253.
1240.
1285.
1344.
1314.
1324.
1438.
1444.
1463.
1522.
1664.
1548.
1836.
1865.
1913.
2160.
2367.
2412.
2856.
3186.
3681.
4280.
4941.
5883.
7298.
8978.
11248.
14375.
20187.
25377.
23771.
15690.
8496.
6385.
5553.
5022.
4643.
4371.
4202.
3840.
3684.
3296.
3199.
3047.
2833.
2710.
.........
.........
.........
.........
.........
.........
.........
.........
.........
.........

The command "%continue" enables the user to carry out the full pathway of the structure solution.

 

Example 2

The peak search procedure is applied and the indexing process is performed.

% window
% structure gapo
% job GAPO - Synchrotron data
% initialize
% data
  wavelength 1.24012
  pattern gapo.pow
  range 7.0 63.69 0.010
  record 1
  format (10x, f12.0)
  synchrotron
  peaksearch
% ntreor
% end

 

Example 3

If a set of d (or 2 q) values is already available, the peak search procedure is skipped:

%window
% structure mes
% job MES - data from home diffractometer
%initialize
% data
  pattern mes.pow
  range 5.0 88.0 0.02
  wavelength 1.5406
  double
  2-theta
  extefile mes.pea
% ntreor
  VOL = 6000, CEM = 40,
% end

 

Example 4

To find the space group.

% window
%structure cf3br
%job CF3BR - Neutron data
%initialize
%data
  range 6.0000 150.0 0.05
  pattern cf3br.pow
  cell 8.146 5.85 7.962 90. 111.722 90.
  content c 4 br 4 f 12
  wavelength 1.911
  neutron
  double
  findspace
%continue

 

Example 5

    The following example shows the default use of EXPO2004 in case of indexed pattern. Most of the structures can be solved in this way. The content of the file crox.exp is

%window
%structure crox
%job CROX- data from home diffractometer
%initialize
%data
  pattern crox.pow
  range 6.0 80.0 0.02
  cell 5.447 6.5576 12.1147 106.382 95.715 77.970
  content Cr 8 O 21
  wavelength 1.3922
  spacegroup p -1
%continue

Example 6

Data are from neutron source and the profile counts file format is not the default one.


%window
%structure cfcl
%job CFCL - data from neutron source
%initialize
%data
  pattern cfcl.pow
  range 5.0 150.0 0.05
  cell 10.168 14.964 5.100 90.000 90.000 90.000
  content C 8 F 16 Cl 16
  spacegroup f d d 2
  wavelength 1.595
  neutron
  double
%continue

"cfcl.pow" content:

50000.
50500.
51000.
51500.
52000.
52500.
53000.
53500.
54000.
54500.
391.
403.
422.
427.
438.
443.
482.
470.
490.
502.
55000.
55500.
56000.
56500.
57000.
57500.
58000.
58500.
59000.
59500.
516.
510.
515.
531.
528.
527.
515.
518.
527.
535.
60000.
60500.
61000.
61500.
62000.
62500.
63000.
63500.
64000.
64500.
561.
556.
551.
539.
539.
516.
523.
523.
512.
517.
.........
.........
.........
.........
.........
.........
.........
.........
.........
.........

 

Example 7

The profile counts file name is not the default one and the Ka2 stripping with a 3 bars histogram is requested.

%window
%structure dada
%job DADA- data from home diffractometer
%initialize
%data
  spacegroup p 21 21 21
  range 10.00 95.00 0.02
  cell 7.13115 9.9077 12.9256 90.0 90.0 90.0
  content Si 12 Ti 4 K 8 O 40
  wavelength 1.540562
  pattern dada.pow
  record 1
  format (f11.3)
  alpha2
  histogram 3
%continue

 

Example 8

A Pseudo-Voigt function will be used and the background in each interval will be described by a constant. The counts file format is not the default one and the graphic window is suppressed.

 

%nowindow
%structure mes
%job MES - data from home diffractometer
%initialize
%data
  pattern mes.pow
  range 5.0 88.0 0.02
  cell 8.588 9.931 11.105 90.0 93.754 90.0
  content C 24 N 4 O 20 S 4 H 52
  spacegroup p 21/c
  wavelength 1.5406
  double
%extraction
  pvoigt
  polynomial 0
%end

 

Example 9

The starting values of the integrated intensities in the extraction step are supplied by the user in the file "yono.ext" and the number of least-square cycles is set to 40.

 

%window
%structure yono
%job YONO - Synchrotron data
%initialize
%data
  pattern yono.pow
  range 7.0 80.0 0.01
  cell 9.385 16.394 3.627 90.000 101.067 90.000
  content Y 8 O 26 N 2 H 18
  spacegroup p 21
  wavelength 1.2323
  synchrotron
%extraction
  fstarting yono.ext
  ncycle 40
%end

 

Example 10

The preliminary fitting of the standard peak is skipped and the starting 2q shift value is supplied by the user (the program refines it).

%window
%structure agpz
%job AGPZ - data from home diffractometer
%initialize
%data
  pattern agpz.pow
  range 5.0 80.0 0.02
  cell 6.526 20.059 6.464 90.000 90.000 90.000
  spacegroup p b c a
  content Ag 8 N 16 C 24 H 24
 

wavelength 1.54056
%extraction
  nosing
  zeroprof 0.02
%continue

 

Example 11

Neutron data and a deuterium atom in the cell content are used. Fast graphic interaction for the integrated intensities extraction process is activated.

%window
%structure baco
%job BACO - Neutron data
%initialize
%data
  neutron
  isotope H 0.67
  range 20.7 150.0 0.05
  pattern baco.pow
  cell 10.0632 7.9330 6.8487 90.0 122.3423 90.0
  spacegroup C 2/m
  content Ba 4 C 8 O 20 H 8
  wavelength 1.909
%extraction
  fast
%continue

 

Example 12

The program restarts from the PHASE procedure.

A random approach is used and the best 100 sets of phases, over 250 trials, are retained in the direct access file. No Fourier is required.

%window
%structure nizr
%phase
  random
  maxtrials 250
  minfom 1.0 100
%end

 

Example 13

Only the E-map corresponding to the set number 7 and the complete FOURIER/LEAST-SQUARES procedure for set number 10 are requested by the user.

%window
%structure nbpo
%fourier
  set 7
  recyc 0
%fourier
  set 10
%continue

 

Example 14

To view only the structure previously produced by FOURIER routine.

%window
%structure crox
%menu
%end



Example 15

Use of the pseudotranslational symmetry (if it is present) as prior information for a new extraction process is inhibited.

%nowindow
%structure agpz
%job AGPZ - data from home diffractometer
%initialize
%data
  pattern agpz.pow
  range 5.0 80.0 0.02
  cell 6.526 20.059 6.464 90.000 90.000 90.000
  spacegroup p b c a
  content Ag 8 N 16 C 24 H 24
  wavelength 1.54056
%extraction
%normal
  nopseudo
%continue

 

Example 16

Use of the triplets estimation as prior information for a new extraction process.

%nowindow
%structure mes
%job MES - data from home diffractometer
%initialize
%data
  pattern mes.pow
  range 5.0 88.0 0.02
  cell 8.588 9.931 11.105 90.0 93.754 90.0
  content C 24 N 4 O 20 S 4 H 52
  spacegroup p 21/c
  wavelength 1.5406
  double
%extraction
%normal
  nopseudo
%invariants
  estimation
%continue

 

Example 17

Use of the Patterson map inversion as prior information for a new extraction process.

%nowindow
%structure lasi
%job lasi - Neutron data
%initialize
%data
  pattern lasi.pow
  range 10.0 115.724 0.0529
  cell 5.4059 8.7934 14.2754 90.000 112.731 90.00
  content La 8 Si 8 O 8
  spacegroup p 21/c
  wavelength 2.3400
  neutron
%extraction
%normal
  nopse
%patterson
  inverse
%continue

 


Example 18

A known fragment is used to complete the structure by appling the FOURIER/LEAST-SQUARES procedure. The binary file "sapo.bin" must exist.

%structure sapo
%fourier
  fragment SAPO.FRA
%continue

Coordinates are in the file "SAPO.FRA" which contains

Si .00000 .00000 .00000

'mes.pea' is an ASCII file containing the 2q peak positions.

The N-TREOR directives 'VOL = 6000' and 'CEM = 40' activate a search for a cell having a maximum volume of 6000 Å3 and maximum axis value of 40 Å.

 

Example 19

Use of the label change procedure to relabel the peaks of an electron density map obtained by applying the FOURIER procedure. The binary file "vfi.bin" must exist.

% window
% structure vfi
% job VFI - Synchrotron data
% changelab
  label 3 al 3 p
  coord 4 4
  dwei 3.1 0.5
  dlig 1.9 0.5
% continue

 

Example 20

The POLPO1 procedure is applied to locate the light atoms around each specified heavy atom. The crox.fra file contains the cations coordinates.
The binary file 'crox.bin' must exist.

% window
%structure crox
%job CROX - home diffractometer data
%polyhedra
  fragment crox.fra
  octahedron 1 1.92 0.2 0.2
  tetrahedron 2 1.75 0.2 0.2
  tetrahedron 3 1.75 0.2 0.2
  tetrahedron 4 1.75 0.2 0.2
%continue

 

Example 21

The POLPO2 procedure is applied to locate one or more missing cations and surronding anions. The sapo.fra file contains the located cations coordinates.
The binary file 'sapo.bin' must exist.

% window
%structure sapo
%job SAPO - data from home diffractometer
%polyhedra
  fragment sapo.fra
  tetrahedron Si 1 1.6 0.2 0.2
  tetrahedron Si 2 1.6 0.2 0.2
  missing 1 2 Si tetrahedron 1.6 0.2 0.2
  missing 1 2 Si tetrahedron 1.6 0.2 0.2
%continue

 

Example 22

The EDM procedure is applied successively to a default run.

% window
%structure crox
%job CROX - home diffractometer data
% fourier
edmo
set 1
%continue

 

Table 1

Classes of reflections corresponding to the low index pseudo-translational symmetry.

1)
 h+k+l= 1n
2)
 h= 2n
3)
 k= 2n
4)
 l= 2n
5)
 h+k+l= 2n
6)
h+k= 2n
7)
 h+l= 2n
8)
 k+l= 2n
9)
 h= 3n
10)
 k= 3n
11)
 l= 3n
12)
 h+k= 3n
13)
 h+l= 3n
14)
 k+l= 3n
15)
 h+k+l= 3n
16)
 h+k+2l= 3n
17)
 h+2k+l= 3n
18)
 2h+k+l= 3n
19)
 h+2k= 3n
20)
h+2l= 3n
21)
k+2l= 3n
22)
 l= 4n
23)
 k= 4n
24)
 h= 4n
25)
 h+k= 4n
26)
 h+l= 4n
27)
k+l= 4n
28)
 h+k+l= 4n
29)
 2h+2k+l= 4n
30)
2h+k+2l= 4n
31)
 h+2k+2l= 4n
32)
 2h+k+l= 4n
33)
h+2k+l= 4n
34)
 h+k+2l= 4n
35)
 h+2k= 4n
36)
 h+2l= 4n
37)
k+2l= 4n
38)
2h +k= 4n
39)
 2h+l= 4n
40)
2k+l= 4n
41)
3h+3k+l= 4n
42)
 3h+k+3l= 4n
43)
 h+3k+3l= 4n
44)
 h+2k+3l= 4n
45)
h+3k+2l= 4n
46)
 3h+k+2l= 4n
47)
h+3k= 4n
48)
 h+3l= 4n
49)
 k+3l= 4n
50)
 3k+2l= 6n
51)
2k+3l= 6n
52)
2h+3k= 6n
53)
 3h+2k= 6n
54)
3h+2l= 6n
55)
 2h+3l= 6n
56)
 2h+2k+3l= 6n
57)
 3h+2k+3l= 6n
58)
3h+3k+2l= 6n
59)
4k+3l=12n
60)
4h+3l=12n
61)
 4h+3k=12n
62)
 3k+4l=12n
63)
 3h+4k=12n
64)
 3h+4l=12n
65)
 h = 2n & k = 2n
66)
h = 2n & l = 2n
67)
k = 2n & l = 2n
68)
 h = 2n & k+l = 2n
69)
 k = 2n & h+l = 2n
70)
 l = 2n & h+k = 2n
71)
h+k = 2n & h+l = 2n
72)
 h = 2n & k= 2n & l= 2n