McMaille in automated mode with the UPPW-11-2 conventional X-ray data : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : E 13-Feb-2004 11 hour 41 min 58 Sec Bethanechol (D8 - pressed) - Indexing benchmark E Wavelength : 1.54056 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 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 10.765 8.2116 586.900 0.300 13.522 6.5429 267.400 0.300 14.690 6.0252 1220.900 0.300 15.398 5.7497 1011.800 0.300 16.336 5.4216 651.700 0.300 16.453 5.3833 908.200 0.300 17.312 5.1181 1058.000 0.300 18.828 4.7093 4048.300 0.300 19.699 4.5030 604.200 0.300 20.031 4.4291 5000.500 0.300 20.752 4.2768 5000.300 0.300 21.641 4.1031 1410.000 0.300 22.414 3.9633 1728.300 0.300 22.788 3.8991 338.700 0.300 23.152 3.8386 399.200 0.300 23.528 3.7781 717.800 0.300 23.872 3.7244 3542.900 0.300 24.970 3.5631 3272.500 0.300 25.365 3.5085 343.500 0.300 25.549 3.4836 471.300 0.300 Dmin = 3.463625 13-Feb-2004 11 hour 41 min 58 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.030 1038.989 1.00 20 1 8.8798 16.4185 7.1430 90.000 93.904 90.000 0.052 1731.452 1.67 19 6 11.7667 16.4189 9.7872 90.000 113.695 90.000 0.052 1731.481 1.67 19 3 11.9033 16.4191 9.7874 90.000 115.153 90.000 0.068 1723.788 1.66 19 1 13.2891 16.3934 9.1335 90.000 119.965 90.000 0.068 1723.859 1.66 19 3 9.1332 16.3931 11.7812 90.000 102.232 90.000 0.068 2021.546 1.95 20 1 15.7011 16.4191 8.9082 90.000 118.326 90.000 0.069 2021.540 1.95 20 1 13.8977 16.4187 8.9086 90.000 96.032 90.000 0.070 1714.552 1.65 18 4 11.7877 16.4182 9.6779 90.000 113.735 90.000 0.070 1714.465 1.65 18 1 11.8638 16.4194 9.6773 90.000 114.566 90.000 0.083 1692.160 1.63 18 2 11.7265 16.4190 9.6999 90.000 115.033 90.000 0.083 1692.297 1.63 18 1 9.6988 16.4194 11.6351 90.000 114.030 90.000 0.083 1976.575 1.90 19 7 10.4693 16.4194 11.9425 90.000 105.674 90.000 0.085 1927.649 1.86 18 1 10.2953 16.4189 11.9420 90.000 107.269 90.000 0.088 1354.710 1.30 18 1 15.5983 16.4218 5.7507 90.000 113.124 90.000 0.088 1354.671 1.30 18 1 15.3196 16.4215 5.7504 90.000 110.541 90.000 0.088 1952.198 1.88 18 4 11.9965 16.4186 10.3403 90.000 106.562 90.000 0.088 1354.616 1.30 18 1 14.3493 16.4212 5.7508 90.000 91.500 90.000 0.089 1976.496 1.90 19 5 13.5064 12.1645 12.5724 90.000 106.894 90.000 0.091 1697.152 1.63 18 1 9.8435 16.4189 11.5289 90.000 114.379 90.000 0.091 1906.871 1.84 19 3 10.8597 15.2389 12.8485 90.000 116.259 90.000 0.092 1906.560 1.84 19 3 12.6322 15.2370 10.8589 90.000 114.191 90.000 0.093 1983.414 1.91 18 2 10.5055 16.4196 11.9289 90.000 105.441 90.000 0.094 1921.721 1.85 18 3 12.8487 15.4127 10.8279 90.000 116.336 90.000 0.095 1683.408 1.62 19 2 13.7044 11.9943 11.5028 90.000 117.085 90.000 0.095 1921.847 1.85 18 4 10.8279 15.4131 12.6058 90.000 114.005 90.000 0.095 1683.356 1.62 19 6 13.2884 11.9951 11.5025 90.000 113.344 90.000 0.095 1937.682 1.86 18 3 10.2579 16.4376 12.0101 90.000 106.896 90.000 0.096 1688.854 1.63 18 1 8.9449 16.4193 11.6100 90.000 97.926 90.000 0.099 1626.297 1.57 19 5 11.8537 16.4124 9.1969 90.000 114.642 90.000 "Best" cell with smallest Rp : ------------------------------ 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 1.5406 8.8798 16.4185 7.1430 90.000 93.904 90.000 RECIPROCAL CELL : 0.11288 0.06091 0.14032 90.000 86.096 90.000 VOLUME (A**3) : 1038.989 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.015 1.5406 8.8755 16.4070 7.1411 90.000 93.824 90.000 0.008 0.0000 0.0035 0.0070 0.0028 0.000 0.019 0.000 RECIPROCAL CELL : 0.11292 0.06095 0.14035 90.000 86.176 90.000 VOLUME (A**3) : 1037.564 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 10.765 10.780 10.776 0.005 0 1 1 13.522 13.537 13.537 0.000 1 2 0 14.690 14.705 14.707 -0.002 1 0 -1 15.398 15.413 15.420 -0.007 1 1 -1 16.336 16.351 16.343 0.008 0 2 1 16.453 16.468 16.465 0.003 1 1 1 17.312 17.327 17.335 -0.008 1 2 -1 18.828 18.843 18.850 -0.007 1 2 1 19.699 19.714 19.720 -0.006 2 0 0 20.031 20.046 20.037 0.010 2 1 0 20.752 20.767 20.761 0.006 0 4 0 21.641 21.656 21.648 0.008 1 3 -1 22.414 22.429 22.433 -0.004 2 2 0 22.788 22.803 22.803 0.000 1 3 1 23.152 23.167 23.174 -0.007 2 1 -1 23.528 23.543 23.550 -0.007 1 4 0 23.872 23.887 23.888 -0.001 0 0 2 24.970 24.985 24.974 0.012 2 2 -1 25.365 25.380 25.380 0.000 0 1 2 25.549 25.564 25.565 -0.001 M(20) = 52.46 F(20) = 127.11 ( 0.0051, 31) Final Rp on the .prf = 7.8322239E-02 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.030 1038.989 1.00 20 1 8.8798 16.4185 7.1430 90.000 93.904 90.000 0.128 1224.245 1.18 18 1 14.4971 16.4136 5.7601 90.000 116.721 90.000 0.127 1224.263 1.18 18 2 5.7595 16.4121 12.9739 90.000 93.358 90.000 0.127 1224.293 1.18 18 1 13.8850 16.4127 5.7587 90.000 111.109 90.000 0.133 1319.876 1.27 18 1 8.8535 15.3146 9.9042 90.000 100.623 90.000 0.088 1354.616 1.30 18 1 14.3493 16.4212 5.7508 90.000 91.500 90.000 0.088 1354.671 1.30 18 1 15.3196 16.4215 5.7504 90.000 110.541 90.000 0.088 1354.710 1.30 18 1 15.5983 16.4218 5.7507 90.000 113.124 90.000 0.107 1485.221 1.43 20 3 16.2189 8.2083 11.1913 90.000 94.537 90.000 "Best" cell with smallest volume : --------------------------------- 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 1.5406 8.8798 16.4185 7.1430 90.000 93.904 90.000 RECIPROCAL CELL : 0.11288 0.06091 0.14032 90.000 86.096 90.000 VOLUME (A**3) : 1038.989 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.000 1.5406 8.8752 16.4070 7.1410 90.000 93.826 90.000 0.008 0.0000 0.0036 0.0068 0.0028 0.000 0.017 0.000 RECIPROCAL CELL : 0.11293 0.06095 0.14035 90.000 86.174 90.000 VOLUME (A**3) : 1037.516 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 10.780 10.780 10.776 0.005 0 1 1 13.537 13.537 13.538 0.000 1 2 0 14.705 14.705 14.708 -0.002 1 0 -1 15.413 15.413 15.420 -0.007 1 1 -1 16.351 16.351 16.343 0.008 1 0 1 16.468 16.468 16.467 0.001 1 1 1 17.327 17.327 17.336 -0.008 1 2 -1 18.843 18.843 18.850 -0.006 1 2 1 19.714 19.714 19.721 -0.006 2 0 0 20.046 20.046 20.037 0.009 2 1 0 20.767 20.767 20.762 0.006 0 4 0 21.656 21.656 21.648 0.008 1 3 -1 22.429 22.429 22.433 -0.003 2 2 0 22.803 22.803 22.804 0.000 1 3 1 23.167 23.167 23.175 -0.007 2 1 -1 23.543 23.543 23.551 -0.007 1 4 0 23.887 23.887 23.889 -0.001 0 0 2 24.985 24.985 24.974 0.012 2 2 -1 25.380 25.380 25.380 0.000 0 1 2 25.564 25.564 25.566 -0.001 M(20) = 51.88 F(20) = 125.91 ( 0.0050, 32) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.111 1947.687 1.00 19 8 17.1775 10.8443 11.6952 90.000 116.617 90.000 0.112 1947.604 1.00 19 7 15.8697 10.8437 11.6954 90.000 104.603 90.000 0.083 1976.575 1.01 19 7 10.4693 16.4194 11.9425 90.000 105.674 90.000 0.052 1731.452 0.89 19 6 11.7667 16.4189 9.7872 90.000 113.695 90.000 0.131 1788.629 0.92 20 6 12.2972 16.4194 10.1044 90.000 118.755 90.000 0.095 1683.356 0.86 19 6 13.2884 11.9951 11.5025 90.000 113.344 90.000 0.104 1712.780 0.88 19 6 11.6733 16.3828 9.0825 90.000 99.569 90.000 0.099 1626.297 0.83 19 5 11.8537 16.4124 9.1969 90.000 114.642 90.000 0.123 1963.821 1.01 18 5 10.4062 16.4129 11.6509 90.000 99.294 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 0.090 1038.989 1.00 20 1 8.8798 16.4185 7.1430 90.000 93.904 90.000 0.105 1714.465 1.65 18 1 11.8638 16.4194 9.6773 90.000 114.566 90.000 0.245 1906.560 1.84 18 3 12.6322 15.2370 10.8589 90.000 114.191 90.000 0.152 1626.297 1.57 18 5 11.8537 16.4124 9.1969 90.000 114.642 90.000 0.152 1626.407 1.57 18 4 9.1972 16.4127 11.5839 90.000 111.547 90.000 0.059 1731.481 1.67 18 3 11.9033 16.4191 9.7874 90.000 115.153 90.000 0.262 1911.310 1.84 18 2 12.6281 15.2757 10.8604 90.000 114.172 90.000 0.094 1731.452 1.67 18 6 11.7667 16.4189 9.7872 90.000 113.695 90.000 0.219 1522.976 1.47 18 1 17.2155 8.2150 12.3363 90.000 119.199 90.000 0.107 1714.552 1.65 18 4 11.7877 16.4182 9.6779 90.000 113.735 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 13-Feb-2004 13 hour 12 min 17 Sec Using the synchrotron data : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : f 13-Feb-2004 11 hour 39 min 29 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 = 2 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 13-Feb-2004 11 hour 39 min 29 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 8.8757 16.4105 7.1334 90.000 93.830 90.000 RECIPROCAL CELL : 0.11292 0.06094 0.14050 90.000 86.170 90.000 VOLUME (A**3) : 1036.697 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) = 167.99 F(20) = 888.26 ( 0.0008, 30) =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.009 1036.697 1.00 20 1 8.8757 16.4105 7.1334 90.000 93.830 90.000 0.118 1483.535 1.43 18 1 16.6507 14.1827 6.3560 90.000 98.741 90.000 Final Rp on the .prf = 2.6900057E-02 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.009 1036.697 1.00 20 1 8.8757 16.4105 7.1334 90.000 93.830 90.000 0.118 1483.535 1.43 18 1 16.6507 14.1827 6.3560 90.000 98.741 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma =============================================================================== 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 0.026 1036.697 1.00 20 1 8.8757 16.4105 7.1334 90.000 93.830 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 13-Feb-2004 11 hour 42 min 48 Sec