TREOR90 RESULTS FOR THE CIMETIDINE
VERSION JANUARY 1990
Cimetidine, positions by derivative method
9.325000
9.963000
12.835000
13.418000
14.212000
14.583000
16.364000
16.563000
16.691000
17.648001
18.264000
18.652000
18.707001
18.929001
19.441999
19.507000
19.718000
20.349001
20.705000
21.134001
22.916000
23.094000
23.327000
23.624001
25.125000
25.569000
25.827000
26.106001
26.353001
26.625999
STOP LIMITS
FIGURE OF MERIT REQUIRED= 10
MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST= 1
THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
MAX CELL EDGE= 25.0 MAX CELL VOLUME= 2000.0
D1= .000200 SSQTL= .050000 D2= .000400 WAVE= 1.529040
NUMBER OF TEST LINES= 19 IQ REQUIRED= 16
** CUBIC TEST ********************* MAX. VOLUME= 2000.
SELECTED BASE LINES (1) (2)
BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 6
** TETRAGONAL TEST **************** MAX. VOLUME= 2000.
SELECTED BASE LINES (1,2) (1,3) (2,3)
BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4
BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4
** HEXAGONAL TEST ***************** MAX. VOLUME= 2000.
SELECTED BASE LINES (1,2) (1,3) (2,3)
BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4
BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4
** ORTHORHOMBIC TEST ************** MAX. VOLUME= 2000.
SELECTED BASE LINES (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) (1,2,6)
BASE LINE ONE.(HKL)-MAX= 2 2 2 MAX H+K+L= 3
BASE LINE TWO.(HKL)-MAX= 2 2 2 MAX H+K+L= 4
BASE LINE THREE.(HKL)-MAX= 2 2 2 MAX H+K+L= 4
** MONOCLINIC TEST **************** MAX. VOLUME= 2000.
MAX BETA ALLOWED= 130 DEG.
(020)-SEARCH
THIS MAY BE THE SOLUTION !!!
THE REFINEMENT OF THE CELL WILL NOW BE REPEATED
THREE CYCLES MORE. --- GOOD LUCK !
CYCLE RESULTS
.005883 .001651 .013645 .005071 .000000 .000000
.005883 .001651 .013645 .005071 .000000 .000000
.005883 .001651 .013645 .005071 .000000 .000000
NUMBER OF SINGLE INDEXED LINES = 22
TOTAL NUMBER OF LINES = 30
A = 10.392068 .001147 A ALFA = 90.000000 .000000 DEG
B = 18.815454 .002025 A BETA =106.439865 .007601 DEG
C = 6.823976 .000617 A GAMMA = 90.000000 .000000 DEG
UNIT CELL VOLUME = 1279.75 A**3
H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM.
0 2 0 .006565 .006604 -.000039 9.295 9.323 9.4355
1 1 0 .007540 .007534 .000006 9.963 9.959 8.8044
1 2 0 .012486 .012487 -.000002 12.831 12.832 6.8420
0 0 1 .013648 .013645 .000004 13.418 13.416 6.5440
0 1 1 .015303 .015296 .000007 14.212 14.209 6.1802
-1 1 1 .016108 .016108 .000000 14.583 14.583 6.0238
0 2 1 .020254 .020249 .000006 16.364 16.362 5.3719
1 3 0 .020747 .020742 .000004 16.563 16.561 5.3078
-1 2 1 .021066 .021061 .000006 16.691 16.689 5.2674
2 0 0 .023531 .023534 -.000002 17.648 17.649 4.9838
2 1 0 .025189 .025185 .000004 18.264 18.263 4.8171
1 1 1 .026261 .026250 .000010 18.652 18.648 4.7178
0 4 0 .026414 .026416 -.000002 18.707 18.708 4.7040
-2 0 1 .027039 .027036 .000004 18.929 18.928 4.6493
0 3 1 .028511 .028504 .000007 19.442 19.440 4.5278
-2 1 1 .028700 .028687 .000013 19.507 19.503 4.5128
-1 3 1 .029318 .029316 .000002 19.718 19.717 4.4650
1 2 1 .031204 .031203 .000001 20.349 20.349 4.3280
1 4 0 .032293 .032299 -.000006 20.705 20.707 4.2543
-2 2 1 .033630 .033640 -.000009 21.134 21.137 4.1689
1 3 1 .039462 .039458 .000003 22.916 22.915 3.8486
0 4 1 .040069 .040061 .000008 23.094 23.092 3.8193
-1 4 1 .040870 .040873 -.000003 23.327 23.328 3.7817
-2 3 1 .041903 .041895 .000008 23.624 23.622 3.7348
1 5 0 .047159 25.085
2 0 1 .047308 .047321 -.000013 25.125 25.128 3.5150
2 1 1 .048967 .048972 -.000005 25.569 25.570 3.4549
2 4 0 .049943 .049950 -.000007 25.827 25.829 3.4210
-1 0 2 .050319 25.926
1 4 1 .051009 .051015 -.000006 26.106 26.108 3.3850
-3 0 1 .051381 26.203
-1 1 2 .051962 .051970 -.000008 26.353 26.355 3.3539
3 0 0 .052951 26.607
-3 1 1 .053025 .053032 -.000008 26.626 26.628 3.3201
NUMBER OF OBS. LINES = 30
NUMBER OF CALC. LINES = 34
M( 20)= 100 AV.EPS.= .0000067
F 20 = 248.( .003238, 25)
M( 30)= 96 AV.EPS.= .0000067
F 30 = 264.( .002776, 41)
M( 30)= 96 AV.EPS.= .0000067
F 30 = 264.( .002776, 41)
M CF. J.APPL.CRYST. 1(1968)108
F CF. J.APPL.CRYST. 12(1979)60
0 LINES ARE UNINDEXED
M-TEST= 100 UNINDEXED IN THE TEST= 0
ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ?
CHECK CONVERGENCE IN THE REFINEMENT
(EV. USE PROGRAM PIRUM OR PURUM)
END OF INDEXING CALCULATIONS
The following unit cell reduction is ONLY valid if,
and ONLY IF the unit cell found is PRIMITIVE.
If the unit cell found is not primitive, you have to
convert the cell to a primitive one and run a cell
reduction program separately.
*** INPUT CELL ***
A= 10.39207 B= 18.81545 C= 6.82398
ALFA= 90.000 BETA=106.440 GAMMA= 90.000
TOLERANCE= .0500
VOLUME OF INPUT CELL= 1279.75 A3
*** REDUCED-CELL ***
A= 6.82398 B= 10.39207 C= 18.81545
ALFA= 90.0000 BETA= 90.0000 GAMMA=106.4399
VOLUME OF THE REDUCED CELL= 1279.75 A3
REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1
*** CONVENTIONAL CELL (METRIC SYMMETRY) ***
MONOCLINIC P
A= 10.39207 B= 18.81545 C= 6.82398
ALFA= 90.0000 BETA=106.4399 GAMMA= 90.0000
VOLUME OF THE CONVENTIONAL CELL= 1279.75 A3
IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU
MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 100
....OR PERHAPS THIS WAS THE BEST SOLUTION...