Operator: A. Le Bail February 2004 Program: TREOR90 Bethanechol (D8 - pressed) - Indexing benchmark E 10.765 13.522 14.690 15.398 16.336 16.453 17.312 18.828 19.699 20.031 20.752 21.641 22.414 22.788 23.152 23.528 23.872 24.970 25.365 25.549 NIX=10,IDIV=0,MONOSET=7,MONO=130,WAVE=1.54056, CEM=20.0,D2=0.0006,D1=0.0003, CHOICE=3, END* 0.0 VERSION JANUARY 1990 Bethanechol (D8 - pressed) - Indexing benchmark E 10.765000 13.522000 14.690000 15.398000 16.336000 16.452999 17.312000 18.827999 19.698999 20.031000 20.752001 21.641001 22.414000 22.788000 23.152000 23.528000 23.872000 24.969999 25.365000 25.549000 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= .000300 SSQTL= .050000 D2= .000600 WAVE= 1.540560 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 = 17 TOTAL NUMBER OF LINES = 20 A = 11.022604 .002371 A ALFA = 90.000000 .000000 DEG B = 16.418089 .002844 A BETA =126.492630 .012116 DEG C = 7.147721 .001284 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1039.91 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .008799 .008805 -.000005 10.765 10.768 8.2116 -1 1 1 .013860 .013867 -.000007 13.522 13.525 6.5429 1 2 0 .016344 .016361 -.000017 14.690 14.697 6.0252 0 0 1 .017948 .017969 -.000021 15.398 15.407 5.7497 0 1 1 .020186 .020170 .000016 16.336 16.330 5.4216 -1 2 1 .020470 16.451 -2 0 1 .020474 .020474 .000000 16.453 16.453 5.3833 -2 1 1 .022651 .022675 -.000024 17.312 17.321 5.1181 0 2 1 .026754 .026774 -.000019 18.828 18.835 4.7093 -2 2 1 .029262 .029278 -.000017 19.699 19.705 4.5030 2 0 0 .030246 .030224 .000023 20.031 20.023 4.4291 2 1 0 .032439 .032425 .000014 20.752 20.748 4.2768 0 4 0 .035244 .035219 .000025 21.641 21.633 4.1031 0 3 1 .037774 .037779 -.000006 22.414 22.416 3.9633 2 2 0 .039028 .039028 -.000001 22.788 22.788 3.8991 -2 3 1 .040267 .040284 -.000017 23.152 23.157 3.8386 1 1 1 .041567 .041585 -.000018 23.528 23.533 3.7781 1 4 0 .042774 .042775 .000000 23.872 23.872 3.7244 -2 0 2 .046736 .046661 .000074 24.970 24.950 3.5631 -1 4 1 .046884 25.010 1 2 1 .048201 .048189 .000012 25.365 25.362 3.5085 -2 1 2 .048892 .048863 .000029 25.549 25.541 3.4836 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 22 M( 20)= 47 AV.EPS.= .0000172 F 20 = 117.( .005718, 30) M( 20)= 47 AV.EPS.= .0000172 F 20 = 117.( .005718, 30) 0 LINES ARE UNINDEXED M-TEST= 47 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 .007556 .002201 .017969 .013859 .000000 .000000 .007556 .002201 .017969 .013859 .000000 .000000 .007556 .002201 .017969 .013859 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 17 TOTAL NUMBER OF LINES = 20 A = 11.022604 .002371 A ALFA = 90.000000 .000000 DEG B = 16.418089 .002844 A BETA =126.492630 .012116 DEG C = 7.147721 .001284 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1039.91 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .008799 .008805 -.000005 10.765 10.768 8.2116 -1 1 1 .013860 .013867 -.000007 13.522 13.525 6.5429 1 2 0 .016344 .016361 -.000017 14.690 14.697 6.0252 0 0 1 .017948 .017969 -.000021 15.398 15.407 5.7497 0 1 1 .020186 .020170 .000016 16.336 16.330 5.4216 -1 2 1 .020470 16.451 -2 0 1 .020474 .020474 .000000 16.453 16.453 5.3833 -2 1 1 .022651 .022675 -.000024 17.312 17.321 5.1181 0 2 1 .026754 .026774 -.000019 18.828 18.835 4.7093 -2 2 1 .029262 .029278 -.000017 19.699 19.705 4.5030 2 0 0 .030246 .030224 .000023 20.031 20.023 4.4291 2 1 0 .032439 .032425 .000014 20.752 20.748 4.2768 0 4 0 .035244 .035219 .000025 21.641 21.633 4.1031 0 3 1 .037774 .037779 -.000006 22.414 22.416 3.9633 2 2 0 .039028 .039028 -.000001 22.788 22.788 3.8991 -2 3 1 .040267 .040284 -.000017 23.152 23.157 3.8386 1 1 1 .041567 .041585 -.000018 23.528 23.533 3.7781 1 4 0 .042774 .042775 .000000 23.872 23.872 3.7244 -2 0 2 .046736 .046661 .000074 24.970 24.950 3.5631 -1 4 1 .046884 25.010 1 2 1 .048201 .048189 .000012 25.365 25.362 3.5085 -2 1 2 .048892 .048863 .000029 25.549 25.541 3.4836 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 22 M( 20)= 47 AV.EPS.= .0000172 F 20 = 117.( .005718, 30) M( 20)= 47 AV.EPS.= .0000172 F 20 = 117.( .005718, 30) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 47 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= 11.02260 B= 16.41809 C= 7.14772 ALFA= 90.000 BETA=126.493 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1039.91 A3 *** REDUCED-CELL *** A= 7.14772 B= 8.88121 C= 16.41809 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.8244 VOLUME OF THE REDUCED CELL= 1039.91 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.88121 B= 16.41809 C= 7.14772 ALFA= 90.0000 BETA= 93.8244 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1039.91 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 47 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 109 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 0 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS