Data as prepared for DICVOL91 :
Na/COO 20 2 1 1 1 1 1 0 0 0 0 0 0 0 0 1.54056 0 0 0 0.015 0. 0.076 16.940 18.827 23.965 25.523 30.021 30.751 31.543 32.311 34.020 34.650 36.014 38.499 39.476 41.363 42.117 43.083 43.640 44.238 44.490 45.693
Results :
--------------------------------------------------------------------
| Na/COO |
--------------------------------------------------------------------
INPUT DATA
**********
EXPERIMENTAL EXPERIMENTAL
2-THETA ERROR
17.016 .015
18.903 .015
24.041 .015
25.599 .015
30.097 .015
30.827 .015
31.619 .015
32.387 .015
34.096 .015
34.726 .015
36.090 .015
38.575 .015
39.552 .015
41.439 .015
42.193 .015
43.159 .015
43.716 .015
44.314 .015
44.566 .015
45.769 .015
******************************************
------------- 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 ? **
** **
************************************************************
SEARCH OF CUBIC SOLUTION(S)
***************************
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = .00A**3 HIGHER BOUND = 1500.00A**3
===========================
CUBIC SYSTEM
------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0
NO SOLUTION
END OF SEARCH FOR CUBIC SOLUTION(S)
***********************************
SEARCH OF TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S)
*********************************************************************
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = .00A**3 HIGHER BOUND = 400.00A**3
===========================
TETRAGONAL SYSTEM
-----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 4 0 0 0 0 0 0
NO SOLUTION
HEXAGONAL SYSTEM
----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0
NO SOLUTION
ORTHORHOMBIC SYSTEM
-------------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 162 35 0 0 0 0 0
NO SOLUTION
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 400.00A**3 HIGHER BOUND = 800.00A**3
===========================
TETRAGONAL SYSTEM
-----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 27 7 0 0 0 0 0
NO SOLUTION
HEXAGONAL SYSTEM
----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 4 0 0 0 0 0 0
NO SOLUTION
ORTHORHOMBIC SYSTEM
-------------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 885 565 26 0 0 0 0
NO SOLUTION
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 800.00A**3 HIGHER BOUND = 1200.00A**3
===========================
TETRAGONAL SYSTEM
-----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 40 16 0 0 0 0 0
NO SOLUTION
HEXAGONAL SYSTEM
----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 12 0 0 0 0 0 0
NO SOLUTION
ORTHORHOMBIC SYSTEM
-------------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1294 1517 280 11 1 1 0
NO SOLUTION
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 1200.00A**3 HIGHER BOUND = 1500.00A**3
===========================
TETRAGONAL SYSTEM
-----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 58 26 0 0 0 0 0
NO SOLUTION
HEXAGONAL SYSTEM
----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 22 1 0 0 0 0 0
NO SOLUTION
ORTHORHOMBIC SYSTEM
-------------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1090 1680 482 20 0 0 0
NO SOLUTION
END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S)
*****************************************************************************
SEARCH OF MONOCLINIC SOLUTION(S)
*********************************
MONOCLINIC SYSTEM
-----------------
SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS (SLIGHT TOLERANCE ACCEPTED) :
A MAX = 10.922 B MAX = 10.922 C MAX = 10.922
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = .00A**3 HIGHER BOUND = 400.00A**3
===========================
ANGLE RANGE SCANNED : BETA MINIMUM= 90.00DEGRES BETA MAXIMUM= 95.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 10.42422 B= 5.25563 C= 3.48209 BETA= 93.090 VOLUME= 190.492
STANDARD DEVIATIONS : .00219 .00120 .00078 .014
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
2 0 0 5.20644 5.20453 .00191 .03689 .03692 17.016 17.022 -.006
1 1 0 4.69075 4.69153 -.00078 .04545 .04543 18.903 18.900 .003
2 1 0 3.69862 3.69809 .00052 .07310 .07312 24.041 24.044 -.003
0 0 1 3.47693 3.47703 -.00010 .08272 .08271 25.599 25.598 .001
2 0 -1 2.96676 2.96596 .00080 .11361 .11368 30.097 30.105 -.008
0 1 1 2.89815 2.89985 -.00170 .11906 .11892 30.827 30.808 .019
1 1 -1 2.82734 2.82651 .00083 .12510 .12517 31.619 31.629 -.010
1 1 1 2.76203 2.76157 .00046 .13108 .13113 32.387 32.393 -.006
0 2 0 2.62739 2.62781 -.00042 .14486 .14481 34.096 34.090 .006
2 1 -1 2.58116 2.58303 -.00187 .15010 .14988 34.726 34.700 .026
2 1 1 2.48667 2.48611 .00056 .16172 .16179 36.090 36.098 -.008
4 1 0 2.33200 2.33205 -.00005 .18388 .18387 38.575 38.574 .001
3 1 -1 2.27662 2.27597 .00065 .19294 .19305 39.552 39.564 -.012
3 1 1 2.17720 2.17742 -.00022 .21096 .21092 41.439 41.435 .004
4 0 -1 2.14002 2.13945 .00058 .21835 .21847 42.193 42.205 -.012
3 2 0 2.09434 2.09482 -.00049 .22799 .22788 43.159 43.148 .011
1 2 -1 2.06893 2.06822 .00072 .23362 .23378 43.716 43.732 -.016
1 2 1 2.04239 2.04236 .00003 .23973 .23974 44.314 44.315 -.001
4 0 1 2.03143 2.03153 -.00011 .24232 .24230 44.566 44.564 .002
4 1 -1 1.98079 1.98155 -.00076 .25487 .25468 45.769 45.750 .019
* NUMBER OF LINES
.- INPUT DATA = 20
.- CALCULATED = 34
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .7483E-04
<DELTA(2-THETA)> = .8631E-02
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01
* FIGURES OF MERIT
1.- M( 20) = 50.1 (REF. 4)
2.- F( 20) = 68.2( .0086, 34) (REF. 5)
---------
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= 10.81042 B= 5.25564 C= 3.48253 BETA= 105.676 VOLUME= 190.503
STANDARD DEVIATIONS : .00209 .00113 .00078 .014
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
2 0 0 5.20644 5.20418 .00227 .03689 .03692 17.016 17.023 -.007
1 1 0 4.69075 4.69147 -.00073 .04545 .04543 18.903 18.900 .003
2 1 0 3.69862 3.69797 .00065 .07310 .07313 24.041 24.045 -.004
1 0 -1 3.47693 3.47747 -.00054 .08272 .08269 25.599 25.595 .004
1 0 1 2.96676 2.96615 .00061 .11361 .11366 30.097 30.103 -.006
1 1 -1 2.89815 2.90011 -.00196 .11906 .11890 30.827 30.806 .021
3 1 0 2.89545 .00270 .11928 30.856 -.029
0 1 1 2.82734 2.82673 .00061 .12510 .12515 31.619 31.626 -.007
2 1 -1 2.76203 2.76178 .00024 .13108 .13111 32.387 32.390 -.003
0 2 0 2.62739 2.62782 -.00043 .14486 .14481 34.096 34.090 .006
1 1 1 2.58116 2.58315 -.00200 .15010 .14987 34.726 34.698 .028
3 1 -1 2.48667 2.48625 .00042 .16172 .16178 36.090 36.096 -.006
4 1 0 2.33200 2.33193 .00007 .18388 .18390 38.575 38.576 -.001
2 1 1 2.27662 2.27601 .00060 .19294 .19304 39.552 39.563 -.011
4 1 -1 2.17720 2.17748 -.00028 .21096 .21091 41.439 41.433 .006
3 0 1 2.14002 2.13943 .00059 .21835 .21848 42.193 42.205 -.012
3 2 0 2.09434 2.09477 -.00044 .22799 .22789 43.159 43.150 .009
0 2 1 2.06893 2.06830 .00063 .23362 .23376 43.716 43.730 -.014
2 2 -1 2.04239 2.04245 -.00006 .23973 .23972 44.314 44.313 .001
5 0 -1 2.03143 2.03155 -.00012 .24232 .24230 44.566 44.563 .003
3 1 1 1.98079 1.98154 -.00075 .25487 .25468 45.769 45.751 .018
* NUMBER OF LINES
.- INPUT DATA = 20
.- CALCULATED = 34
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .7397E-04
<DELTA(2-THETA)> = .8606E-02
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01
* FIGURES OF MERIT
1.- M( 20) = 50.7 (REF. 4)
2.- F( 20) = 68.3( .0086, 34) (REF. 5)
---------
ANGLE RANGE SCANNED : BETA MINIMUM= 110.00DEGRES BETA MAXIMUM= 115.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 11.16701 B= 5.25563 C= 3.48209 BETA= 111.231 VOLUME= 190.492
STANDARD DEVIATIONS : .00207 .00120 .00078 .014
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
2 0 0 5.20644 5.20453 .00191 .03689 .03692 17.016 17.022 -.006
1 1 0 4.69075 4.69153 -.00078 .04545 .04543 18.903 18.900 .003
2 1 0 3.69862 3.69809 .00052 .07310 .07312 24.041 24.044 -.003
1 0 -1 3.47693 3.47703 -.00010 .08272 .08271 25.599 25.598 .001
3 0 -1 2.96676 2.96596 .00080 .11361 .11368 30.097 30.105 -.008
1 1 -1 2.89815 2.89985 -.00170 .11906 .11892 30.827 30.808 .019
2 1 -1 2.82734 2.82651 .00083 .12510 .12517 31.619 31.628 -.009
0 1 1 2.76203 2.76157 .00046 .13108 .13113 32.387 32.393 -.006
0 2 0 2.62739 2.62781 -.00042 .14486 .14481 34.096 34.090 .006
3 1 -1 2.58116 2.58303 -.00187 .15010 .14988 34.726 34.700 .026
1 1 1 2.48667 2.48611 .00056 .16172 .16179 36.090 36.098 -.008
4 1 0 2.33200 2.33205 -.00005 .18388 .18387 38.575 38.574 .001
4 1 -1 2.27662 2.27597 .00065 .19294 .19305 39.552 39.564 -.012
2 1 1 2.17720 2.17742 -.00022 .21096 .21092 41.439 41.435 .004
5 0 -1 2.14002 2.13945 .00058 .21835 .21847 42.193 42.205 -.012
3 2 0 2.09434 2.09482 -.00049 .22799 .22788 43.159 43.148 .011
2 2 -1 2.06893 2.06822 .00072 .23362 .23378 43.716 43.732 -.016
0 2 1 2.04239 2.04236 .00003 .23973 .23974 44.314 44.315 -.001
3 0 1 2.03143 2.03153 -.00011 .24232 .24230 44.566 44.564 .002
5 1 -1 1.98079 1.98155 -.00076 .25487 .25468 45.769 45.750 .019
* NUMBER OF LINES
.- INPUT DATA = 20
.- CALCULATED = 34
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .7483E-04
<DELTA(2-THETA)> = .8630E-02
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01
* FIGURES OF MERIT
1.- M( 20) = 50.1 (REF. 4)
2.- F( 20) = 68.2( .0086, 34) (REF. 5)
---------
ANGLE RANGE SCANNED : BETA MINIMUM= 115.00DEGRES BETA MAXIMUM= 120.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 120.00DEGRES BETA MAXIMUM= 125.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 12.22043 B= 5.25563 C= 3.48209 BETA= 121.595 VOLUME= 190.492
STANDARD DEVIATIONS : .00223 .00120 .00078 .014
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
2 0 0 5.20644 5.20453 .00191 .03689 .03692 17.016 17.022 -.006
1 1 0 4.69075 4.69153 -.00078 .04545 .04543 18.903 18.900 .003
2 1 0 3.69862 3.69809 .00052 .07310 .07312 24.041 24.044 -.003
2 0 -1 3.47693 3.47703 -.00010 .08272 .08271 25.599 25.598 .001
0 0 1 2.96676 2.96596 .00080 .11361 .11368 30.097 30.105 -.008
2 1 -1 2.89815 2.89985 -.00170 .11906 .11892 30.827 30.808 .019
1 1 -1 2.82734 2.82651 .00083 .12510 .12517 31.619 31.628 -.010
3 1 -1 2.76203 2.76157 .00046 .13108 .13113 32.387 32.393 -.006
0 2 0 2.62739 2.62781 -.00042 .14486 .14481 34.096 34.090 .006
0 1 1 2.58116 2.58303 -.00187 .15010 .14988 34.726 34.700 .026
4 1 -1 2.48667 2.48611 .00056 .16172 .16179 36.090 36.098 -.008
4 1 0 2.33200 2.33205 -.00005 .18388 .18387 38.575 38.574 .001
1 1 1 2.27662 2.27597 .00065 .19294 .19305 39.552 39.564 -.012
5 1 -1 2.17720 2.17742 -.00022 .21096 .21092 41.439 41.435 .004
2 0 1 2.14002 2.13945 .00058 .21835 .21847 42.193 42.205 -.012
3 2 0 2.09434 2.09482 -.00049 .22799 .22788 43.159 43.148 .011
1 2 -1 2.06893 2.06822 .00072 .23362 .23378 43.716 43.732 -.016
3 2 -1 2.04239 2.04236 .00003 .23973 .23974 44.314 44.315 -.001
6 0 -1 2.03143 2.03153 -.00011 .24232 .24230 44.566 44.564 .002
2 1 1 1.98079 1.98155 -.00076 .25487 .25468 45.769 45.750 .019
* NUMBER OF LINES
.- INPUT DATA = 20
.- CALCULATED = 34
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .7483E-04
<DELTA(2-THETA)> = .8631E-02
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01
* FIGURES OF MERIT
1.- M( 20) = 50.1 (REF. 4)
2.- F( 20) = 68.2( .0086, 34) (REF. 5)
---------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 1388 1788 335 12 4 4 4
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.