Examples of input

The following example shows the default use of EXPO2014 in case of indexed pattern. Most of the structures can be solved in this way. Diffraction data are in the file crox.pow. The content of the file crox.exp is

%structure crox
%job CROX- data from home diffractometer
%initialize
%data 
        pattern crox.pow 
        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

Default “profile counts file” name: crox.pow
crox.pow content:

 6.0000 0.02  100.0
    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.
    2567.   2334.   2412.   2156.   2163.   2134.   1981.   1981.   2033.   1901.
    1849.   1768.   1761.   1709.   1654.   1616.   1580.   1629.   1561.   1609.
    1658.   1609.   1493.   1334.   1298.   1331.   1305.   1289.   1292.   1214.
    1149.   1182.   1081.   1146.   1094.   1065.   1030.   1055.    981.   1020.
    1046.    981.    971.   1049.    975.    965.    900.    929.    861.    858.
     874.    929.    835.    793.    839.    787.    907.    858.    822.    826.

Example 2
The Kα2 stripping with a 3 bars histogram is requested.

%structure dada
%job DADA- data from home diffractometer
%initialize
%data 
       spacegroup p 21 21 21 
       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 
       alpha2 
       histogram 3
%continue

dada.pow content is:

10.00 0.02   95.00
       457.0
       437.0
       421.0
       475.0
       469.0
       425.0
       465.0
       405.0
       447.0
       461.0
       433.0
       433.0
       433.0
       415.0
       453.0
       451.0
       429.0
       453.0
       427.0

Example 3
Data are from neutron source.

%structure cfcl
%job CFCL - data from neutron source
%initialize
%data 
       pattern cfcl.pow 
       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 
%continue

Example 4
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.

%structure mes
%job MES - data from home diffractometer
%initialize
%data 
       pattern mes.pow 
       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 
%extraction 
       pvoigt 
       polynomial 0
%end

Example 5
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.

%structure yono
%job YONO - Synchrotron data
%initialize
%data 
       pattern yono.pow 
       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 
       frecycle yono.ext 
       ncycle 40
%end

Example 6
The preliminary fitting of the standard peak is skipped and the starting 2q shift value is supplied by the user (the program refines it).

%structure agpz
%job AGPZ - data from home diffractometer
%init
%data 
       pattern agpz.pow 
       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 7
Neutron data and a deuterium atom in the cell content are used. Fast graphic interaction for the integrated intensities extraction process is activated.

%structure baco
%job BACO - Neutron data
%initialize
%data
neutron
isotope H 0.67
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 8
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.

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

Example 9
The program restarts from the FOURIER procedure. 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.

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

Example 10
To view only the structure previously produced by FOURIER routine.

%window
%structure crox
%menu
%end

Example 11
Use of the pseudotranslational symmetry (if it is present) as prior information for a new extraction process is inhibited. Use of nopse directive after command %normal.

%structure agpz
%job AGPZ - data from home diffractometer
%initialize
%data 
       pattern agpz.pow 
       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 12
Use of the triplets estimation as prior information for a new extraction process.

%structure mes
%job MES - data from home diffractometer
%initialize
%data 
       pattern mes.pow 
       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 
%extraction
%normal 
       nopseudo
%invariants 
       estimation
%continue

Example 13
Use of the Patterson map inversion as prior information for a new extraction process.

%structure lasi
%job lasi - Neutron data
%initialize
%data 
       pattern lasi.pow 
       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 14
A known fragment is used to complete the structure by applying 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

Example 15
The indexing process is performed.

%structure gapo
%job GAPO - Synchrotron data
%initialize
%data 
       wave 1.24012 
       pattern gapo.pow 
       synchrotron 
%ntreor
%continue

Example 16
If a set of d (or 2 θ) values is already available, the automatic peak search procedure is skipped:

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

‘mes.pea’ is an ASCII file containing the 2θ peak positions.
The N-TREOR09 directives ‘VOL = 6000’ and ‘CEM = 40’ activate a search for a cell having a maximum volume of 6000 Å
3 and maximum axis value of 40 Å.

Example 17
Use of the change label procedure to relabel the peaks of an electron density map obtained by applying the FOURIER procedure. The binary file “vfi.bin” must exist.

%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 18
The POLPO1 procedure is applied to locate the light atoms around each specified heavy atoms. The crox.fra file contains the cations coordinates.
The binary file ‘crox.bin’ must exist.

%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 19
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.

%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 20
To find the space group.

%structure cf3br
%job CF3BR - Neutron data
%init
%data 
       pattern cf3br.pow 
       cell 8.146 5.85 7.962 90. 111.722 90. 
       cont c 4 br 4 f 12 
       wave 1.911 
       neutro 
       findspace
%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