Operator: A. Le Bail February 2004 Program: TREOR90 Bethanechol - synchrotron - Indexing benchmark F 4.887 6.139 6.664 6.989 7.403 7.460 7.850 8.531 8.921 9.062 9.251 9.386 9.781 10.136 10.300 10.468 10.634 10.783 11.280 11.450 MONO=130.0,WAVE=0.6995, CHOICE=3, END* 0.00 VERSION JANUARY 1990 Bethanechol - synchrotron - Indexing benchmark F 4.887000 6.139000 6.664000 6.989000 7.403000 7.460000 7.850000 8.531000 8.921000 9.062000 9.251000 9.386000 9.781000 10.136000 10.300000 10.468000 10.634000 10.783000 11.280000 11.450000 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= .699500 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 NUMBER OF SINGLE INDEXED LINES = 9 TOTAL NUMBER OF LINES = 20 A = 11.011271 .001357 A ALFA = 90.000000 .000000 DEG B = 16.408895 .000938 A BETA =126.452950 .007316 DEG C = 7.134793 .001087 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1036.91 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .001817 .001817 .000000 4.886 4.886 8.2051 1 1 0 .002014 5.144 -1 1 1 .002867 .002868 -.000001 6.139 6.140 6.5316 1 2 0 .003378 .003377 .000001 6.664 6.663 6.0176 0 0 1 .003715 .003714 .000001 6.989 6.988 5.7381 0 3 0 .004089 7.332 0 1 1 .004168 .004169 -.000001 7.403 7.404 5.4176 -1 2 1 .004231 7.459 -2 0 1 .004232 .004232 .000000 7.460 7.460 5.3762 -2 1 1 .004685 .004686 -.000001 7.850 7.851 5.1095 0 2 1 .005532 .005531 .000001 8.531 8.530 4.7023 1 3 0 .005648 8.620 -2 2 1 .006048 .006049 -.000001 8.921 8.922 4.4971 2 0 0 .006241 .006238 .000003 9.062 9.060 4.4273 -1 3 1 .006503 .006503 .000001 9.251 9.251 4.3370 2 1 0 .006694 .006692 .000002 9.386 9.385 4.2748 0 4 0 .007268 .007269 -.000001 9.781 9.782 4.1026 0 3 1 .007804 .007803 .000001 10.136 10.136 3.9592 2 2 0 .008057 .008055 .000003 10.300 10.298 3.8964 1 0 1 .008133 10.349 -2 3 1 .008322 .008321 .000001 10.468 10.467 3.8340 1 1 1 .008587 .008588 -.000001 10.634 10.634 3.7743 1 4 0 .008829 .008828 .000000 10.783 10.783 3.7223 -2 0 2 .009659 .009655 .000004 11.280 11.278 3.5588 -1 4 1 .009683 11.294 1 2 1 .009951 .009951 .000000 11.450 11.450 3.5061 -2 1 2 .010109 11.541 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 27 M( 20)= 152 AV.EPS.= .0000011 F 20 = 831.( .000830, 29) M( 20)= 152 AV.EPS.= .0000011 F 20 = 831.( .000830, 29) 0 LINES ARE UNINDEXED M-TEST= 152 UNINDEXED IN THE TEST= 0 THIS MAY BE THE SOLUTION !!! THE REFINEMENT OF THE CELL WILL NOW BE REPEATED THREE CYCLES MORE. --- GOOD LUCK ! CYCLE RESULTS .001559 .000454 .003714 .002860 .000000 .000000 .001559 .000454 .003714 .002860 .000000 .000000 .001559 .000454 .003714 .002860 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 9 TOTAL NUMBER OF LINES = 20 A = 11.011271 .001357 A ALFA = 90.000000 .000000 DEG B = 16.408895 .000938 A BETA =126.452950 .007316 DEG C = 7.134793 .001087 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1036.91 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .001817 .001817 .000000 4.886 4.886 8.2051 1 1 0 .002014 5.144 -1 1 1 .002867 .002868 -.000001 6.139 6.140 6.5316 1 2 0 .003378 .003377 .000001 6.664 6.663 6.0176 0 0 1 .003715 .003714 .000001 6.989 6.988 5.7381 0 3 0 .004089 7.332 0 1 1 .004168 .004169 -.000001 7.403 7.404 5.4176 -1 2 1 .004231 7.459 -2 0 1 .004232 .004232 .000000 7.460 7.460 5.3762 -2 1 1 .004685 .004686 -.000001 7.850 7.851 5.1095 0 2 1 .005532 .005531 .000001 8.531 8.530 4.7023 1 3 0 .005648 8.620 -2 2 1 .006048 .006049 -.000001 8.921 8.922 4.4971 2 0 0 .006241 .006238 .000003 9.062 9.060 4.4273 -1 3 1 .006503 .006503 .000001 9.251 9.251 4.3370 2 1 0 .006694 .006692 .000002 9.386 9.385 4.2748 0 4 0 .007268 .007269 -.000001 9.781 9.782 4.1026 0 3 1 .007804 .007803 .000001 10.136 10.136 3.9592 2 2 0 .008057 .008055 .000003 10.300 10.298 3.8964 1 0 1 .008133 10.349 -2 3 1 .008322 .008321 .000001 10.468 10.467 3.8340 1 1 1 .008587 .008588 -.000001 10.634 10.634 3.7743 1 4 0 .008829 .008828 .000000 10.783 10.783 3.7223 -2 0 2 .009659 .009655 .000004 11.280 11.278 3.5588 -1 4 1 .009683 11.294 1 2 1 .009951 .009951 .000000 11.450 11.450 3.5061 -2 1 2 .010109 11.541 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 27 M( 20)= 152 AV.EPS.= .0000011 F 20 = 831.( .000830, 29) M( 20)= 152 AV.EPS.= .0000011 F 20 = 831.( .000830, 29) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 152 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= 11.01127 B= 16.40890 C= 7.13479 ALFA= 90.000 BETA=126.453 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1036.91 A3 *** REDUCED-CELL *** A= 7.13479 B= 8.87664 C= 16.40890 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.8260 VOLUME OF THE REDUCED CELL= 1036.91 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.87664 B= 16.40890 C= 7.13479 ALFA= 90.0000 BETA= 93.8260 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1036.91 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 152 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 5203 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 0 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS