idum = -973559169 Started Mon Nov 06 20:06:09 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: 3-amino-5-mercapto-1,2,4-triazole ---------- DATA READ FROM THE GSAS FIT: iv.rfl 40 reflections. ------------------------------ h k l mult. 2theta sigma II Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) ------------------------------------------------------------------------------------------------------- 1 1 0 4 8.673 0.017 146.4 24.0881 0.0000 0.0000 0.0000 0.0000 0 2 0 2 10.652 0.023 24.4 17.3970 0.0000 0.0000 0.0000 0.0000 1 2 0 4 12.673 0.022 108.8 18.4203 0.0000 0.0000 0.0000 0.0000 2 0 0 2 13.714 0.017 8.6 22.9131 0.0000 0.0000 0.0000 0.0000 2 1 0 4 14.719 0.020 166.8 20.4226 0.0000 0.0000 0.0000 0.0000 0 0 1 2 16.896 0.048 15.2 8.3136 0.0000 0.0000 0.0000 0.0000 2 2 0 4 17.397 0.022 384.9 18.4203 0.0000 7.6794 0.0000 0.0000 1 1 -1 4 17.680 0.052 7.3 7.7003 0.0007 4.6120 0.0000 0.0000 1 3 0 4 17.428 0.028 16.1 14.2339 0.0000 0.0000 0.0000 0.0000 0 1 1 4 17.726 0.046 142.1 8.6187 0.0000 0.0000 0.0000 0.0000 2 0 -1 2 19.427 0.059 287.4 6.7103 0.0000 0.0000 0.0000 0.0000 1 2 -1 4 19.975 0.045 389.0 8.9470 0.2152 5.2180 0.0000 0.0000 2 1 -1 4 20.157 0.056 3.3 7.1713 0.7323 1.4436 0.0000 0.0000 0 2 1 4 20.016 0.042 575.7 9.5861 0.0019 0.0000 0.0000 0.0000 1 1 1 4 20.278 0.050 40.4 7.9613 0.0000 0.0000 0.0000 0.0000 2 3 0 4 21.139 0.027 7.9 14.9117 0.0000 0.0000 0.0000 0.0000 3 1 0 4 21.324 0.022 31.6 18.4203 1.7838 0.0000 0.0000 0.0000 0 4 0 2 21.400 0.035 15.2 11.3185 0.0000 0.0000 0.0000 0.0000 2 2 -1 4 22.207 0.050 23.6 7.9613 1.6363 0.0000 0.0000 0.0000 1 2 1 4 22.317 0.048 62.6 8.3136 0.0744 0.0000 0.0000 0.0000 1 4 0 4 22.493 0.034 20.0 11.8916 0.0000 0.0000 0.0000 0.0000 1 3 -1 4 23.322 0.038 17.7 10.4382 5.9127 5.2586 0.0000 0.0000 0 3 1 4 23.358 0.038 1.4 10.4382 1.7059 0.0000 0.0000 0.0000 3 2 0 4 23.276 0.024 52.0 16.4814 0.0000 0.0000 0.0000 0.0000 2 0 1 2 23.996 0.059 69.1 6.7103 0.0000 0.0000 0.0000 0.0000 3 1 -1 4 24.428 0.059 9.0 6.7103 0.6445 0.0000 0.0000 0.0000 2 1 1 4 24.596 0.059 0.8 6.7103 0.0000 0.0000 0.0000 0.0000 2 3 -1 4 25.274 0.045 5.2 8.9470 1.8911 0.0013 0.0000 0.0000 1 3 1 4 25.372 0.045 5.8 8.9470 0.4000 0.0000 0.0000 0.0000 2 4 0 4 25.506 0.034 119.6 11.8916 0.0000 0.0000 0.0000 0.0000 3 2 -1 4 26.162 0.056 13.4 7.1713 0.6750 3.8403 0.0000 0.0000 2 2 1 4 26.320 0.056 32.0 7.1713 2.0019 0.0000 0.0000 0.0000 3 3 0 4 26.225 0.028 0.0 14.2339 0.0000 0.0000 0.0000 0.0000 1 4 -1 4 27.361 0.035 12.3 11.3185 6.4236 0.0000 0.0000 0.0000 0 4 1 4 27.392 0.038 2.8 10.4382 0.0000 0.0000 0.0000 0.0000 1 5 0 4 27.731 0.042 2.2 9.5861 1.0890 0.0000 0.0000 0.0000 4 0 0 2 27.632 0.027 31.5 14.9117 0.0000 0.0000 0.0000 0.0000 4 1 0 4 28.160 0.027 9.7 14.9117 0.0000 0.0000 0.0000 0.0000 2 3 1 4 28.980 0.056 2.8 7.1713 0.7954 0.0000 0.0000 0.0000 3 3 -1 4 28.836 0.048 5.6 8.3136 0.0000 0.0000 0.0000 0.0000 Sumiobs= 2870.3, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 1.150000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 9.8479 12.3833 4.0017 90.000 102.130 90.000 Cell volume = 477.1 Calculated cellconv[3][3] matrix 0.101544 0.000000 0.021824 0.000000 0.080754 0.000000 0.000000 0.000000 0.255600 SPACE GROUP SYMMETRY: -------------------- Space group symbol = P 21/a, (string only used in writing output files) SIGNS AND TRANSLATIONS OF THE SPACE GROUP SYMMETRY OPERATIONS: -------------------------------------------------------------- 2 symmetry operations, centrosym=1, centrosymmetric space group. 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.50 0.50 0.00 Input molecule number 1 has 7 atoms. Reading atomic number, atomic symbol, cartesian coordinates and occupancy factor for the molecule number 1 with 7 atoms. atnumber attype atsymbol X Y Z frac --------------------------------------------------------- assigning attype 0 to atomic number 7 1 7 0 N -1.1090 0.5200 0.0630 1.0000 2 7 0 N -1.0170 -0.7840 0.3290 1.0000 assigning attype 1 to atomic number 6 3 6 1 C 0.3380 -1.2120 0.2550 1.0000 4 7 0 N 1.1090 -0.1290 -0.0870 1.0000 5 6 1 C 0.1790 0.9270 -0.1880 1.0000 6 7 0 N 0.7500 -2.5180 0.5840 1.0000 assigning attype 2 to atomic number 16 7 16 2 S 0.5970 2.5180 -0.5840 1.0000 There are 6 adjustable parameters. STRUCTURE definition: molecule number, internal degrees of freedom, Eulerian angles, molecular positions. getmol 1 rot_body_var z 1 rot_body_var x 2 rot_body_var z 3 putmol 0 0 0 4 5 6 endstructure The asymmetric unit has 7 atoms, defined by 5 lines in putcmd. ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=12.221 Parameters: 194.8705 335.0603 24.3684 0.4458 0.3309 0.9591 S=12.221 SIMULATED ANNEALING: ------------------- Algorithm 2, jumppar 1 Initial T=50.00, T factor=0.80, number of cycles=1000, final T=0.001 ------------------------------------------------------------------------------- Temperature=50.0000 955 accepted, average S = 12.092, standard dev= 7.2402, best S= 2.332, 1 seconds Best Parameters: 22.3336 197.2365 283.6462 0.0531 0.8463 0.2025 S=2.332 Temperature=40.0000 941 accepted, average S = 12.179, standard dev= 7.1442, best S= 1.120, 0 seconds Best Parameters: 1.4017 24.9810 200.5390 0.7190 0.4433 0.0088 S=1.120 Temperature=32.0000 910 accepted, average S = 11.356, standard dev= 6.4426, best S= 1.120, 0 seconds Best Parameters: 1.4017 24.9810 200.5390 0.7190 0.4433 0.0088 S=1.120 Temperature=25.6000 907 accepted, average S = 11.479, standard dev= 6.4732, best S= 1.120, 1 seconds Best Parameters: 1.4017 24.9810 200.5390 0.7190 0.4433 0.0088 S=1.120 Temperature=20.4800 867 accepted, average S = 11.443, standard dev= 6.6890, best S= 1.120, 0 seconds Best Parameters: 1.4017 24.9810 200.5390 0.7190 0.4433 0.0088 S=1.120 Temperature=16.3840 855 accepted, average S = 11.157, standard dev= 6.1883, best S= 1.120, 0 seconds Best Parameters: 1.4017 24.9810 200.5390 0.7190 0.4433 0.0088 S=1.120 Temperature=13.1072 825 accepted, average S = 10.138, standard dev= 5.9936, best S= 1.120, 1 seconds Best Parameters: 1.4017 24.9810 200.5390 0.7190 0.4433 0.0088 S=1.120 Temperature=10.4858 818 accepted, average S = 9.708, standard dev= 5.2318, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=8.3886 805 accepted, average S = 9.294, standard dev= 5.2397, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=6.7109 720 accepted, average S = 8.487, standard dev= 4.3742, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=5.3687 670 accepted, average S = 7.791, standard dev= 3.7370, best S= 1.120, 1 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=4.2950 633 accepted, average S = 7.308, standard dev= 3.2083, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=3.4360 575 accepted, average S = 6.822, standard dev= 2.8132, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=2.7488 558 accepted, average S = 6.318, standard dev= 2.6275, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=2.1990 479 accepted, average S = 5.773, standard dev= 2.2474, best S= 1.120, 1 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=1.7592 457 accepted, average S = 5.692, standard dev= 2.2104, best S= 1.120, 0 seconds Best Parameters: 1.4019 24.9817 200.5382 0.7190 0.4433 0.0088 S=1.120 Temperature=1.4074 401 accepted, average S = 5.187, standard dev= 1.7542, best S= 1.093, 0 seconds Best Parameters: 2.5566 23.9519 199.7433 0.7274 0.4356 0.0172 S=1.093 Temperature=1.1259 361 accepted, average S = 4.505, standard dev= 1.9131, best S= 0.713, 0 seconds Best Parameters: 202.0756 159.9132 192.7256 0.6125 0.6850 0.1302 S=0.713 Temperature=0.9007 289 accepted, average S = 3.508, standard dev= 1.4279, best S= 0.713, 1 seconds Best Parameters: 202.0756 159.9132 192.7256 0.6125 0.6850 0.1302 S=0.713 Temperature=0.7206 237 accepted, average S = 3.120, standard dev= 1.3808, best S= 0.326, 0 seconds Best Parameters: 202.2653 164.2361 192.6245 0.5958 0.6906 0.6500 S=0.326 Temperature=0.5765 198 accepted, average S = 1.961, standard dev= 1.2363, best S= 0.302, 0 seconds Best Parameters: 209.9741 162.8443 192.2689 0.6018 0.1576 0.7299 S=0.302 Temperature=0.4612 209 accepted, average S = 2.448, standard dev= 1.1083, best S= 0.246, 1 seconds Best Parameters: 213.2511 162.8443 192.2689 0.6018 0.1576 0.2307 S=0.246 Temperature=0.3689 167 accepted, average S = 2.236, standard dev= 1.0353, best S= 0.239, 0 seconds Best Parameters: 213.3472 162.8728 192.2949 0.6013 0.1580 0.2306 S=0.239 Temperature=0.2951 126 accepted, average S = 0.703, standard dev= 0.3531, best S= 0.088, 0 seconds Best Parameters: 201.8168 163.9888 185.5856 0.0639 0.1918 0.1501 S=0.088 Temperature=0.2361 136 accepted, average S = 0.620, standard dev= 0.4467, best S= 0.088, 0 seconds Best Parameters: 201.8168 163.9888 185.5856 0.0639 0.1918 0.1501 S=0.088 Temperature=0.1889 118 accepted, average S = 0.455, standard dev= 0.2763, best S= 0.079, 1 seconds Best Parameters: 202.0648 163.5639 185.7149 0.0639 0.1932 0.1482 S=0.079 Temperature=0.1511 82 accepted, average S = 0.420, standard dev= 0.2480, best S= 0.066, 0 seconds Best Parameters: 202.7932 163.1837 185.1685 0.0662 0.1894 0.1443 S=0.066 Temperature=0.1209 84 accepted, average S = 0.282, standard dev= 0.0872, best S= 0.066, 0 seconds Best Parameters: 202.7932 163.1837 185.1685 0.0662 0.1894 0.1443 S=0.066 Temperature=0.0967 76 accepted, average S = 0.181, standard dev= 0.1169, best S= 0.066, 0 seconds Best Parameters: 202.7932 163.1837 185.1685 0.0662 0.1894 0.1443 S=0.066 Temperature=0.0774 70 accepted, average S = 0.245, standard dev= 0.1033, best S= 0.066, 1 seconds Best Parameters: 202.7932 163.1837 185.1685 0.0662 0.6898 0.1617 S=0.066 Temperature=0.0619 85 accepted, average S = 0.106, standard dev= 0.0391, best S= 0.045, 0 seconds Best Parameters: 202.2209 162.8557 184.4945 0.5737 0.1847 0.1537 S=0.045 Temperature=0.0495 72 accepted, average S = 0.084, standard dev= 0.0356, best S= 0.039, 0 seconds Best Parameters: 206.8573 158.4957 192.2701 0.5741 0.1891 0.6564 S=0.039 Temperature=0.0396 64 accepted, average S = 0.076, standard dev= 0.0372, best S= 0.029, 1 seconds Best Parameters: 206.7860 159.3994 190.7724 0.5775 0.1828 0.1697 S=0.029 Temperature=0.0317 49 accepted, average S = 0.107, standard dev= 0.0553, best S= 0.020, 0 seconds Best Parameters: 206.4184 160.4035 190.8965 0.5757 0.6871 0.1674 S=0.020 Temperature=0.0254 61 accepted, average S = 0.062, standard dev= 0.0299, best S= 0.020, 0 seconds Best Parameters: 206.4184 160.4035 190.8965 0.5757 0.6871 0.1674 S=0.020 Temperature=0.0203 41 accepted, average S = 0.051, standard dev= 0.0270, best S= 0.020, 0 seconds Best Parameters: 206.8924 160.8569 190.8744 0.5751 0.6861 0.1696 S=0.020 Temperature=0.0162 63 accepted, average S = 0.043, standard dev= 0.0139, best S= 0.020, 1 seconds Best Parameters: 206.8924 160.8569 190.8744 0.5751 0.6861 0.1696 S=0.020 Temperature=0.0130 50 accepted, average S = 0.037, standard dev= 0.0115, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0104 46 accepted, average S = 0.029, standard dev= 0.0067, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0083 39 accepted, average S = 0.037, standard dev= 0.0094, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0066 38 accepted, average S = 0.036, standard dev= 0.0082, best S= 0.018, 1 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0053 36 accepted, average S = 0.032, standard dev= 0.0077, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0043 34 accepted, average S = 0.022, standard dev= 0.0028, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0034 27 accepted, average S = 0.026, standard dev= 0.0038, best S= 0.018, 1 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0027 25 accepted, average S = 0.023, standard dev= 0.0030, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0022 24 accepted, average S = 0.020, standard dev= 0.0011, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0017 22 accepted, average S = 0.023, standard dev= 0.0035, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0014 20 accepted, average S = 0.020, standard dev= 0.0008, best S= 0.018, 1 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 Temperature=0.0011 20 accepted, average S = 0.021, standard dev= 0.0015, best S= 0.018, 0 seconds Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 ------------------------------------------------------------------------------- This run Best Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 206.8743 160.6780 191.0530 0.5746 0.6859 0.1683 S=0.018 h k l 2theta Iobs. Icalc. Icalc-Iobs Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) --------------------------------------------------------------------------------------------------- 1 1 0 8.673 | 146.4 161.5 15.1 | 24.088 0.000 0.000 0.000 0.000 0 2 0 10.652 | 24.4 19.2 -5.2 | 17.397 0.000 0.000 0.000 0.000 1 2 0 12.673 | 108.8 120.6 11.7 | 18.420 0.000 0.000 0.000 0.000 2 0 0 13.714 | 8.6 4.6 -3.9 | 22.913 0.000 0.000 0.000 0.000 2 1 0 14.719 | 166.8 163.7 -3.2 | 20.423 0.000 0.000 0.000 0.000 0 0 1 16.896 | 15.2 4.1 -11.1 | 8.314 0.000 0.000 0.000 0.000 2 2 0 17.397 | 384.9 352.5 -32.3 | 18.420 0.000 7.679 0.000 0.000 1 1 -1 17.680 | 7.3 15.8 8.6 | 7.700 0.001 4.612 0.000 0.000 1 3 0 17.428 | 16.1 17.6 1.5 | 14.234 0.000 0.000 0.000 0.000 0 1 1 17.726 | 142.1 134.0 -8.0 | 8.619 0.000 0.000 0.000 0.000 2 0 -1 19.427 | 287.4 273.6 -13.8 | 6.710 0.000 0.000 0.000 0.000 1 2 -1 19.975 | 389.0 402.6 13.6 | 8.947 0.215 5.218 0.000 0.000 2 1 -1 20.157 | 3.3 7.5 4.3 | 7.171 0.732 1.444 0.000 0.000 0 2 1 20.016 | 575.7 555.7 -20.0 | 9.586 0.002 0.000 0.000 0.000 1 1 1 20.278 | 40.4 45.0 4.5 | 7.961 0.000 0.000 0.000 0.000 2 3 0 21.139 | 7.9 3.1 -4.9 | 14.912 0.000 0.000 0.000 0.000 3 1 0 21.324 | 31.6 25.2 -6.4 | 18.420 1.784 0.000 0.000 0.000 0 4 0 21.400 | 15.2 12.3 -2.9 | 11.319 0.000 0.000 0.000 0.000 2 2 -1 22.207 | 23.6 25.1 1.5 | 7.961 1.636 0.000 0.000 0.000 1 2 1 22.317 | 62.6 64.4 1.8 | 8.314 0.074 0.000 0.000 0.000 1 4 0 22.493 | 20.0 36.0 16.0 | 11.892 0.000 0.000 0.000 0.000 1 3 -1 23.322 | 17.7 11.0 -6.7 | 10.438 5.913 5.259 0.000 0.000 0 3 1 23.358 | 1.4 0.4 -1.0 | 10.438 1.706 0.000 0.000 0.000 3 2 0 23.276 | 52.0 63.6 11.6 | 16.481 0.000 0.000 0.000 0.000 2 0 1 23.996 | 69.1 78.7 9.7 | 6.710 0.000 0.000 0.000 0.000 3 1 -1 24.428 | 9.0 8.1 -0.9 | 6.710 0.645 0.000 0.000 0.000 2 1 1 24.596 | 0.8 1.0 0.2 | 6.710 0.000 0.000 0.000 0.000 2 3 -1 25.274 | 5.2 8.0 2.8 | 8.947 1.891 0.001 0.000 0.000 1 3 1 25.372 | 5.8 0.6 -5.2 | 8.947 0.400 0.000 0.000 0.000 2 4 0 25.506 | 119.6 136.0 16.3 | 11.892 0.000 0.000 0.000 0.000 3 2 -1 26.162 | 13.4 13.0 -0.4 | 7.171 0.675 3.840 0.000 0.000 2 2 1 26.320 | 32.0 33.4 1.4 | 7.171 2.002 0.000 0.000 0.000 3 3 0 26.225 | 0.0 0.2 0.2 | 14.234 0.000 0.000 0.000 0.000 1 4 -1 27.361 | 12.3 9.7 -2.6 | 11.319 6.424 0.000 0.000 0.000 0 4 1 27.392 | 2.8 3.1 0.2 | 10.438 0.000 0.000 0.000 0.000 1 5 0 27.731 | 2.2 1.1 -1.1 | 9.586 1.089 0.000 0.000 0.000 4 0 0 27.632 | 31.5 46.0 14.5 | 14.912 0.000 0.000 0.000 0.000 4 1 0 28.160 | 9.7 9.3 -0.4 | 14.912 0.000 0.000 0.000 0.000 2 3 1 28.980 | 2.8 2.5 -0.3 | 7.171 0.795 0.000 0.000 0.000 3 3 -1 28.836 | 5.6 0.5 -5.1 | 8.314 0.000 0.000 0.000 0.000 Pattern S = 0.018 An input file for the program FULLPROF, called IV.pcr has been printed. Some parameters are appropiate for data taken at the X3B1 beamline, BNL. The crystal structure can be visualized with the program ORTEP-3 for Windows. END