TREOR and DICVOL91 results
VERSION JANUARY 1990
PdCr
11.823000
14.092000
15.302000
15.508000
16.826000
17.188999
19.389000
21.879000
22.813999
23.278000
24.712999
25.010000
25.906000
28.045000
29.674999
30.382000
31.320000
31.995001
32.602001
33.172001
STOP LIMITS
FIGURE OF MERIT REQUIRED= 10
MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST= 0
CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
MAX CELL EDGE= 20.0 MAX CELL VOLUME= 1200.0
D1= .000200 SSQTL= .050000 D2= .000400 WAVE= 1.540560
NUMBER OF TEST LINES= 19 IQ REQUIRED= 16
** CUBIC TEST ********************* MAX. VOLUME= 1200.
SELECTED BASE LINES (1) (2)
BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 6
** TETRAGONAL TEST **************** MAX. VOLUME= 1200.
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= 1200.
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= 1200.
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= 1200.
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
.004555 .004429 .010606 .003711 .000000 .000000
.004555 .004429 .010606 .003711 .000000 .000000
.004555 .004429 .010606 .003711 .000000 .000000
NUMBER OF SINGLE INDEXED LINES = 17
TOTAL NUMBER OF LINES = 20
A = 11.842308 .004514 A ALFA = 90.000000 .000000 DEG
B = 11.574183 .004215 A BETA =105.481377 .034881 DEG
C = 7.761185 .003603 A GAMMA = 90.000000 .000000 DEG
UNIT CELL VOLUME = 1025.19 A**3
H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM.
0 0 1 .010615 .010606 .000009 11.827 11.822 7.4765
0 1 1 .015055 .015035 .000021 14.096 14.086 6.2777
0 2 0 .017735 .017716 .000019 15.306 15.298 5.7840
2 0 0 .018213 .018222 -.000009 15.512 15.516 5.7077
-2 0 1 .021416 .021406 .000010 16.830 16.826 5.2636
1 2 0 .022343 .022272 .000071 17.193 17.165 5.1532
0 2 1 .028368 .028322 .000046 19.393 19.377 4.5733
2 2 0 .036027 .035938 .000089 21.883 21.856 4.0582
-2 2 1 .039129 .039122 .000007 22.818 22.816 3.8940
2 1 1 .040715 .040678 .000037 23.282 23.271 3.8174
-2 0 2 .045808 .045802 .000006 24.717 24.715 3.5990
0 1 2 .046898 .046852 .000046 25.014 25.002 3.5569
-2 1 2 .050259 .050231 .000028 25.910 25.903 3.4359
0 3 1 .050468 25.965
3 2 0 .058715 28.046
1 3 1 .058727 .058734 -.000007 28.049 28.051 3.1786
1 1 2 .058829 28.074
-3 1 2 .065593 .065587 .000007 29.679 29.677 3.0076
-4 0 1 .068681 .068649 .000032 30.386 30.379 2.9392
4 0 0 .072879 .072886 -.000007 31.324 31.325 2.8533
-4 1 1 .073078 31.368
2 3 1 .075971 .076111 -.000139 31.999 32.029 2.7946
-3 2 2 .078802 .078874 -.000072 32.606 32.621 2.7440
0 4 1 .081503 .081472 .000032 33.176 33.169 2.6981
NUMBER OF OBS. LINES = 20
NUMBER OF CALC. LINES = 24
M( 20)= 18 AV.EPS.= .0000346
F 20 = 30.( .009967, 67)
M( 20)= 18 AV.EPS.= .0000346
F 20 = 30.( .009967, 67)
M CF. J.APPL.CRYST. 1(1968)108
F CF. J.APPL.CRYST. 12(1979)60
0 LINES ARE UNINDEXED
M-TEST= 18 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= 11.84231 B= 11.57418 C= 7.76119
ALFA= 90.000 BETA=105.481 GAMMA= 90.000
TOLERANCE= .0500
VOLUME OF INPUT CELL= 1025.19 A3
*** REDUCED-CELL ***
A= 7.76119 B= 11.57418 C= 11.84231
ALFA= 90.0000 BETA=105.4815 GAMMA= 90.0000
VOLUME OF THE REDUCED CELL= 1025.19 A3
REDUCED FORM NUMBER = 33 INT.TAB.1,SECT. 5.1
*** CONVENTIONAL CELL (METRIC SYMMETRY) ***
MONOCLINIC P
A= 11.84231 B= 11.57418 C= 7.76119
ALFA= 90.0000 BETA=105.4815 GAMMA= 90.0000
VOLUME OF THE CONVENTIONAL CELL= 1025.19 A3
IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU
MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 18
....OR PERHAPS THIS WAS THE BEST SOLUTION...
1
--------------------------------------------------------------------
| PdCr |
--------------------------------------------------------------------
INPUT DATA
**********
EXPERIMENTAL EXPERIMENTAL
2-THETA ERROR
11.827 .030
14.096 .030
15.306 .030
15.512 .030
16.830 .030
17.193 .030
19.393 .030
21.883 .030
22.818 .030
23.282 .030
24.717 .030
25.014 .030
25.910 .030
28.049 .030
29.679 .030
30.386 .030
31.324 .030
31.999 .030
32.606 .030
33.176 .030
******************************************
------------- PARAMETER LIMITS -------------- -------- VOLUME LIMITS ---------
| | | |
| A MAXIMUM = 20.00 | | |
| BETA MINIMUM = 90.00 | | VOLUME MINIMUM = .00 |
| B MAXIMUM = 20.00 | | |
| BETA MAXIMUM = 125.00 | | VOLUME MAXIMUM = 1500.00 |
| C MAXIMUM = 20.00 | | |
| | | |
----------------------------------------------- ----------------------------------
WAVELENGTH = 1.540560
LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 20) = 5.0
************************************************************
** **
** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? **
** WARNING : ARE YOUR DATA IRREPROACHABLE ? **
** **
************************************************************
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 800.00A**3 HIGHER BOUND = 1200.00A**3
===========================
ANGLE RANGE SCANNED : BETA MINIMUM= 90.00DEGRES BETA MAXIMUM= 95.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 95.00DEGRES BETA MAXIMUM= 100.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 100.00DEGRES BETA MAXIMUM= 105.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 105.00DEGRES BETA MAXIMUM= 110.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 11.84270 B= 11.57067 C= 7.76032 BETA= 105.476 VOLUME= 1024.825
STANDARD DEVIATIONS : .00346 .00418 .00301 .036
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
0 0 1 7.47649 7.47895 -.00246 .01789 .01788 11.827 11.823 .004
0 1 1 6.27771 6.28107 -.00336 .02537 .02535 14.096 14.088 .008
0 2 0 5.78405 5.78533 -.00129 .02989 .02988 15.306 15.303 .003
2 0 0 5.70769 5.70666 .00104 .03070 .03071 15.512 15.515 -.003
2 0 -1 5.26356 5.26454 -.00098 .03609 .03608 16.830 16.827 .003
1 2 0 5.15324 5.16025 -.00701 .03766 .03755 17.193 17.169 .024
0 2 1 4.57332 4.57603 -.00271 .04781 .04776 19.393 19.381 .012
2 2 0 4.05824 4.06275 -.00451 .06072 .06058 21.883 21.858 .025
2 2 -1 3.89401 3.89372 .00029 .06595 .06596 22.818 22.820 -.002
2 1 1 3.81745 3.81918 -.00173 .06862 .06856 23.282 23.271 .011
2 0 -2 3.59897 3.59882 .00015 .07720 .07721 24.717 24.718 -.001
0 1 2 3.55691 3.55826 -.00135 .07904 .07898 25.014 25.004 .010
2 1 -2 3.43590 3.43644 -.00054 .08471 .08468 25.910 25.906 .004
1 1 2 3.17855 3.17561 .00294 .09898 .09916 28.049 28.075 -.026
1 3 1 3.17771 .00084 .09903 28.057 -.008
3 2 0 3.17872 -.00017 .09897 28.047 .002
3 1 -2 3.00759 3.00747 .00012 .11055 .11056 29.679 29.680 -.001
4 0 -1 2.93920 2.93993 -.00073 .11576 .11570 30.386 30.378 .008
4 0 0 2.85329 2.85333 -.00004 .12283 .12283 31.324 31.324 .000
2 3 1 2.79463 2.79167 .00295 .12804 .12831 31.999 32.034 -.035
3 2 -2 2.74397 2.74237 .00160 .13281 .13297 32.606 32.626 -.020
0 4 1 2.69812 2.69790 .00022 .13737 .13739 33.176 33.179 -.003
* NUMBER OF LINES
.- INPUT DATA = 20
.- CALCULATED = 67
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .5324E-04
<DELTA(2-THETA)> = .8800E-02
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .4500E-01
* FIGURES OF MERIT
1.- M( 20) = 19.3 (REF. 4)
2.- F( 20) = 33.9( .0088, 67) (REF. 5)
---------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 4515 5387 835 39 7 3 2
END OF SEARCH FOR MONOCLINIC SOLUTIONS
**************************************
DICVOL91 : USEFUL REFERENCES
--------
* LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275.
* BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.