Operator: A. Le Bail February 2004 Program: McMaille Bethanechol - synchrotron - Indexing benchmark F ! Wavelength. zeropoint and NGRID 0.6995 0.0 3 ! 2-theta. intensities 4.887 6 6.139 33 6.664 26 6.989 101 7.403 56 7.460 79 7.850 82 8.531 225 8.921 30 9.062 47 9.251 180 9.386 304 9.781 11 10.136 93 10.300 8 10.468 21 10.634 28 10.783 62 11.280 160 11.450 16 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : f 16-Feb-2004 8 hour 54 min 2 Sec Bethanechol - synchrotron - Indexing benchmark F Wavelength : 0.69950 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.1362 Max non-indexed reflections, NIND = 3 Min/Max a,b,c, V 2.000000 30.00000 8.000000 27000.00 Min/Max volumes 8.000000 27000.00 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 Steps on (a,b,c) and angles 2.0000000E-02 5.0000001E-02 N of runs in cubic : 1 N of runs in hex/tetragonal : 10 N of runs in orthorhombic : 10x4 N of runs in monoclinic : 20x4 N of runs in triclinic : 20x4 Nmax of MC events in cubic 10000.0000000000 Nmax of MC events in tetra/hexa/rh 200000.000000000 Nmax of MC events in orthorhombic 2000000.00000000 Nmax of MC events in monoclinic 8000000.00000000 Nmax of MC events in triclinic 80000000.0000000 2-THETA d(A) Iobs W 4.887 8.2035 6.000 0.136 6.139 6.5316 33.000 0.136 6.664 6.0176 26.000 0.136 6.989 5.7381 101.000 0.136 7.403 5.4176 56.000 0.136 7.460 5.3762 79.000 0.136 7.850 5.1095 82.000 0.136 8.531 4.7023 225.000 0.136 8.921 4.4971 30.000 0.136 9.062 4.4273 47.000 0.136 9.251 4.3370 180.000 0.136 9.386 4.2748 304.000 0.136 9.781 4.1026 11.000 0.136 10.136 3.9592 93.000 0.136 10.300 3.8964 8.000 0.136 10.468 3.8340 21.000 0.136 10.634 3.7743 28.000 0.136 10.783 3.7223 62.000 0.136 11.280 3.5588 160.000 0.136 11.450 3.5061 16.000 0.136 Dmin = 3.486128 16-Feb-2004 8 hour 54 min 2 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== YOU HAVE FOUND AN INTERESTING RESULT : Rp < Rmin! PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 20 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 0.6995 8.8754 16.4088 7.1336 90.000 93.846 90.000 RECIPROCAL CELL : 0.11293 0.06094 0.14050 90.000 86.154 90.000 VOLUME (A**3) : 1036.557 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.000 0.6995 8.8756 16.4093 7.1346 90.000 93.830 90.000 0.001 0.0000 0.0012 0.0023 0.0011 0.000 0.006 0.000 RECIPROCAL CELL : 0.11292 0.06094 0.14048 90.000 86.170 90.000 VOLUME (A**3) : 1036.780 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 4.887 4.887 4.886 0.001 0 1 1 6.139 6.139 6.140 -0.001 1 2 0 6.664 6.664 6.663 0.001 1 0 -1 6.989 6.989 6.988 0.001 1 1 -1 7.403 7.403 7.404 -0.001 0 2 1 7.460 7.460 7.459 0.001 1 1 1 7.850 7.850 7.851 -0.002 1 2 -1 8.531 8.531 8.531 0.000 1 2 1 8.921 8.921 8.922 -0.001 2 0 0 9.062 9.062 9.061 0.001 0 3 1 9.251 9.251 9.251 0.000 2 1 0 9.386 9.386 9.386 0.000 0 4 0 9.781 9.781 9.782 -0.001 1 3 -1 10.136 10.136 10.136 0.000 2 2 0 10.300 10.300 10.299 0.001 1 3 1 10.468 10.468 10.468 0.000 2 1 -1 10.634 10.634 10.635 -0.001 1 4 0 10.783 10.783 10.783 0.000 0 0 2 11.280 11.280 11.278 0.002 2 2 -1 11.450 11.450 11.450 -0.001 M(20) = 162.59 F(20) = 859.68 ( 0.0008, 31) =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.008 1036.557 1.00 20 1 8.8754 16.4088 7.1336 90.000 93.846 90.000 0.063 1518.674 1.47 19 2 17.1970 8.2083 12.3159 90.000 119.125 90.000 0.064 1518.582 1.47 19 1 15.5323 8.2080 12.3155 90.000 104.716 90.000 0.079 1416.658 1.37 19 2 15.9793 16.4107 6.0644 90.000 117.023 90.000 0.088 1504.371 1.45 18 1 12.8804 16.4085 7.9886 90.000 116.999 90.000 0.092 1506.375 1.45 18 1 11.6809 16.4003 8.0013 90.000 100.656 90.000 0.094 1509.600 1.46 18 1 12.8782 16.4192 8.0133 90.000 117.010 90.000 0.098 1350.422 1.30 18 1 14.3471 16.3954 5.7427 90.000 91.439 90.000 0.102 1345.742 1.30 18 4 14.8998 16.4157 5.7623 90.000 107.288 90.000 0.104 1227.019 1.18 18 1 5.7472 16.4093 13.0313 90.000 93.200 90.000 0.105 1340.616 1.29 17 1 11.4775 16.4109 7.1186 90.000 91.047 90.000 0.107 1226.696 1.18 18 1 13.9443 16.3997 5.7489 90.000 111.081 90.000 0.108 1340.902 1.29 18 2 9.2666 16.4097 9.0237 90.000 102.253 90.000 0.109 1382.960 1.33 17 1 11.8399 16.4110 7.3431 90.000 104.239 90.000 0.110 1382.755 1.33 17 1 7.3411 16.4153 12.3047 90.000 111.167 90.000 0.115 1382.631 1.33 17 1 7.3351 16.4388 11.8173 90.000 103.998 90.000 0.116 1255.658 1.21 18 1 10.7751 16.4648 7.0938 90.000 93.859 90.000 0.134 1452.902 1.40 17 1 7.2774 16.4042 13.1822 90.000 112.594 90.000 0.134 1505.218 1.45 19 1 12.9385 9.7597 11.9230 90.000 91.261 90.000 0.140 1486.333 1.43 17 2 14.0373 16.4086 6.9110 90.000 110.976 90.000 0.140 1486.264 1.43 17 1 13.2420 16.4079 6.9110 90.000 98.187 90.000 0.141 1210.314 1.17 18 2 12.8552 16.4057 5.7525 90.000 93.953 90.000 0.141 1326.590 1.28 18 2 15.3583 8.1930 11.4880 90.000 113.406 90.000 0.143 1435.472 1.38 17 2 9.3468 16.2668 9.5606 90.000 99.058 90.000 0.147 1455.276 1.40 17 1 10.2066 13.2376 11.6898 90.000 112.868 90.000 Final Rp on the .prf = 2.6896456E-02 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.008 1036.557 1.00 20 1 8.8754 16.4088 7.1336 90.000 93.846 90.000 0.141 1210.314 1.17 18 2 12.8552 16.4057 5.7525 90.000 93.953 90.000 0.107 1226.696 1.18 18 1 13.9443 16.3997 5.7489 90.000 111.081 90.000 0.104 1227.019 1.18 18 1 5.7472 16.4093 13.0313 90.000 93.200 90.000 0.116 1255.658 1.21 18 1 10.7751 16.4648 7.0938 90.000 93.859 90.000 0.141 1326.590 1.28 18 2 15.3583 8.1930 11.4880 90.000 113.406 90.000 0.105 1340.616 1.29 17 1 11.4775 16.4109 7.1186 90.000 91.047 90.000 0.108 1340.902 1.29 18 2 9.2666 16.4097 9.0237 90.000 102.253 90.000 0.102 1345.742 1.30 18 4 14.8998 16.4157 5.7623 90.000 107.288 90.000 0.098 1350.422 1.30 18 1 14.3471 16.3954 5.7427 90.000 91.439 90.000 0.115 1382.631 1.33 17 1 7.3351 16.4388 11.8173 90.000 103.998 90.000 0.110 1382.755 1.33 17 1 7.3411 16.4153 12.3047 90.000 111.167 90.000 0.109 1382.960 1.33 17 1 11.8399 16.4110 7.3431 90.000 104.239 90.000 0.079 1416.658 1.37 19 2 15.9793 16.4107 6.0644 90.000 117.023 90.000 0.143 1435.472 1.38 17 2 9.3468 16.2668 9.5606 90.000 99.058 90.000 0.134 1452.902 1.40 17 1 7.2774 16.4042 13.1822 90.000 112.594 90.000 0.147 1455.276 1.40 17 1 10.2066 13.2376 11.6898 90.000 112.868 90.000 0.140 1486.264 1.43 17 1 13.2420 16.4079 6.9110 90.000 98.187 90.000 0.140 1486.333 1.43 17 2 14.0373 16.4086 6.9110 90.000 110.976 90.000 0.088 1504.371 1.45 18 1 12.8804 16.4085 7.9886 90.000 116.999 90.000 0.134 1505.218 1.45 19 1 12.9385 9.7597 11.9230 90.000 91.261 90.000 0.092 1506.375 1.45 18 1 11.6809 16.4003 8.0013 90.000 100.656 90.000 0.094 1509.600 1.46 18 1 12.8782 16.4192 8.0133 90.000 117.010 90.000 0.064 1518.582 1.47 19 1 15.5323 8.2080 12.3155 90.000 104.716 90.000 0.063 1518.674 1.47 19 2 17.1970 8.2083 12.3159 90.000 119.125 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.102 1345.742 1.00 18 4 14.8998 16.4157 5.7623 90.000 107.288 90.000 0.063 1518.674 1.13 19 2 17.1970 8.2083 12.3159 90.000 119.125 90.000 0.140 1486.333 1.10 17 2 14.0373 16.4086 6.9110 90.000 110.976 90.000 0.108 1340.902 1.00 18 2 9.2666 16.4097 9.0237 90.000 102.253 90.000 0.079 1416.658 1.05 19 2 15.9793 16.4107 6.0644 90.000 117.023 90.000 0.141 1326.590 0.99 18 2 15.3583 8.1930 11.4880 90.000 113.406 90.000 0.141 1210.314 0.90 18 2 12.8552 16.4057 5.7525 90.000 93.953 90.000 0.143 1435.472 1.07 17 2 9.3468 16.2668 9.5606 90.000 99.058 90.000 =============================================================================== CELLS with small Rp2 + largest number of peak indexed =============================================================================== Rp2 is on peak indexed only, and width divided by 3, while Rp is on all peaks, and large width. Rp2 Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.025 1036.557 1.00 20 1 8.8754 16.4088 7.1336 90.000 93.846 90.000 0.144 1518.674 1.47 19 2 17.1970 8.2083 12.3159 90.000 119.125 90.000 0.143 1518.582 1.47 19 1 15.5323 8.2080 12.3155 90.000 104.716 90.000 0.168 1350.422 1.30 17 1 14.3471 16.3954 5.7427 90.000 91.439 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 16-Feb-2004 9 hour 10 min 25 Sec