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 NIX=10,IDIV=0,MONOSET=7,MONO=130,WAVE=0.6995, CEM=20.0,D2=0.0002,D1=0.0001, CHOICE=3, END* 0.0 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= 10 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY MAX CELL EDGE= 20.0 MAX CELL VOLUME= 2000.0 D1= .000100 SSQTL= .050000 D2= .000200 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 TEST OF TETRAGONAL SYMMETRY NUMBER OF SINGLE INDEXED LINES = 15 TOTAL NUMBER OF LINES = 20 A = 13.032645 .014858 A ALFA = 90.000000 .000000 DEG B = 11.854574 .011374 A BETA = 90.000000 .000000 DEG C = 8.218569 .013796 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1269.74 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 0 1 .001818 .001811 .000007 4.887 4.878 8.2035 2 0 0 .002867 .002881 -.000013 6.139 6.153 6.5316 1 1 1 .003378 .003402 -.000024 6.664 6.687 6.0176 2 1 0 .003715 .003751 -.000036 6.989 7.023 5.7381 1 2 0 .004168 .004202 -.000034 7.403 7.433 5.4176 .004232 7.460 5.3762 2 0 1 .004685 .004692 -.000006 7.850 7.855 5.1095 2 1 1 .005532 .005562 -.000030 8.531 8.554 4.7023 1 2 1 .006048 .006013 .000035 8.921 8.895 4.4971 .006241 9.062 4.4273 3 0 0 .006503 .006482 .000021 9.251 9.236 4.3370 .006694 9.386 4.2748 0 0 2 .007268 .007244 .000024 9.781 9.765 4.1026 3 1 0 .007352 9.838 0 3 0 .007804 .007834 -.000030 10.136 10.156 3.9592 1 0 2 .007964 10.240 0 1 2 .008057 .008115 -.000057 10.300 10.336 3.8964 3 0 1 .008322 .008293 .000029 10.468 10.450 3.8340 1 3 0 .008587 .008554 .000033 10.634 10.614 3.7743 1 1 2 .008829 .008835 -.000006 10.783 10.787 3.7223 0 3 1 .009659 .009645 .000013 11.280 11.272 3.5588 3 2 0 .009951 .009964 -.000013 11.450 11.457 3.5061 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 19 M( 20)= 7 AV.EPS.= .0000243 F 20 = 40.( .018281, 28) M( 20)= 7 AV.EPS.= .0000243 F 20 = 40.( .018281, 28) 3 LINES ARE UNINDEXED M-TEST= 7 UNINDEXED IN THE TEST= 3 TEST OF TETRAGONAL SYMMETRY ** MONOCLINIC TEST **************** MAX. VOLUME= 2000. MAX BETA ALLOWED= 130 DEG. (020)-SEARCH NUMBER OF SINGLE INDEXED LINES = 16 TOTAL NUMBER OF LINES = 20 A = 8.875427 .000468 A ALFA = 90.000000 .000000 DEG B = 16.408909 .000797 A BETA = 93.829643 .005088 DEG C = 7.135506 .000670 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1036.87 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .001818 .001817 .000000 4.887 4.886 8.2035 0 1 1 .002867 .002868 .000000 6.139 6.139 6.5316 1 2 0 .003378 .003377 .000001 6.664 6.663 6.0176 -1 0 1 .003715 .003714 .000001 6.989 6.988 5.7381 0 3 0 .004089 7.332 -1 1 1 .004168 .004168 .000000 7.403 7.403 5.4176 0 2 1 .004231 7.459 1 0 1 .004232 .004232 .000000 7.460 7.460 5.3762 1 1 1 .004685 .004687 -.000001 7.850 7.851 5.1095 -1 2 1 .005532 .005531 .000001 8.531 8.530 4.7023 1 2 1 .006048 .006050 -.000001 8.921 8.922 4.4971 2 0 0 .006241 .006239 .000001 9.062 9.061 4.4273 0 3 1 .006503 .006502 .000001 9.251 9.250 4.3370 2 1 0 .006694 .006694 .000000 9.386 9.386 4.2748 0 4 0 .007268 .007269 -.000001 9.781 9.782 4.1026 -1 3 1 .007804 .007803 .000001 10.136 10.135 3.9592 2 2 0 .008057 .008057 .000001 10.300 10.299 3.8964 -2 0 1 .008134 10.349 1 3 1 .008322 .008321 .000001 10.468 10.468 3.8340 -2 1 1 .008587 .008589 -.000002 10.634 10.635 3.7743 1 4 0 .008829 .008829 .000000 10.783 10.783 3.7223 2 1 1 .009625 11.261 0 0 2 .009659 .009653 .000005 11.280 11.277 3.5588 0 4 1 .009682 11.294 -2 2 1 .009951 .009952 -.000001 11.450 11.450 3.5061 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 25 M( 20)= 157 AV.EPS.= .0000011 F 20 = 880.( .000758, 30) M( 20)= 157 AV.EPS.= .0000011 F 20 = 880.( .000758, 30) 0 LINES ARE UNINDEXED M-TEST= 157 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 .001560 .000454 .002413 .000259 .000000 .000000 .001560 .000454 .002413 .000259 .000000 .000000 .001560 .000454 .002413 .000259 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 16 TOTAL NUMBER OF LINES = 20 A = 8.875427 .000468 A ALFA = 90.000000 .000000 DEG B = 16.408909 .000797 A BETA = 93.829643 .005088 DEG C = 7.135506 .000670 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1036.87 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .001818 .001817 .000000 4.887 4.886 8.2035 0 1 1 .002867 .002868 .000000 6.139 6.139 6.5316 1 2 0 .003378 .003377 .000001 6.664 6.663 6.0176 -1 0 1 .003715 .003714 .000001 6.989 6.988 5.7381 0 3 0 .004089 7.332 -1 1 1 .004168 .004168 .000000 7.403 7.403 5.4176 0 2 1 .004231 7.459 1 0 1 .004232 .004232 .000000 7.460 7.460 5.3762 1 1 1 .004685 .004687 -.000001 7.850 7.851 5.1095 -1 2 1 .005532 .005531 .000001 8.531 8.530 4.7023 1 2 1 .006048 .006050 -.000001 8.921 8.922 4.4971 2 0 0 .006241 .006239 .000001 9.062 9.061 4.4273 0 3 1 .006503 .006502 .000001 9.251 9.250 4.3370 2 1 0 .006694 .006694 .000000 9.386 9.386 4.2748 0 4 0 .007268 .007269 -.000001 9.781 9.782 4.1026 -1 3 1 .007804 .007803 .000001 10.136 10.135 3.9592 2 2 0 .008057 .008057 .000001 10.300 10.299 3.8964 -2 0 1 .008134 10.349 1 3 1 .008322 .008321 .000001 10.468 10.468 3.8340 -2 1 1 .008587 .008589 -.000002 10.634 10.635 3.7743 1 4 0 .008829 .008829 .000000 10.783 10.783 3.7223 2 1 1 .009625 11.261 0 0 2 .009659 .009653 .000005 11.280 11.277 3.5588 0 4 1 .009682 11.294 -2 2 1 .009951 .009952 -.000001 11.450 11.450 3.5061 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 25 M( 20)= 157 AV.EPS.= .0000011 F 20 = 880.( .000758, 30) M( 20)= 157 AV.EPS.= .0000011 F 20 = 880.( .000758, 30) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 157 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= 8.87543 B= 16.40891 C= 7.13551 ALFA= 90.000 BETA= 93.830 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1036.87 A3 *** REDUCED-CELL *** A= 7.13551 B= 8.87543 C= 16.40891 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.8297 VOLUME OF THE REDUCED CELL= 1036.87 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.87543 B= 16.40891 C= 7.13551 ALFA= 90.0000 BETA= 93.8297 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1036.87 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 157 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 625 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 0 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS