idum = -973559105 Started Mon Nov 06 20:05:05 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: 3-aminoquinoline ---------- DATA READ FROM THE LE BAIL FIT: III.hkl 40 reflections. ------------------------------ h k l mult. sigma 2theta Iobs. Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) ------------------------------------------------------------------------------------------------------- 1 1 0 4 9.969 0.010 15.1 40.8451 0.0000 0.0000 0.0000 0.0000 1 0 1 4 10.061 0.010 2.4 39.1432 0.0000 0.0000 0.0000 0.0000 2 0 0 2 10.363 0.010 80.8 39.1432 0.0000 0.0000 0.0000 0.0000 0 1 1 4 12.129 0.012 7.6 32.3944 0.0000 0.0000 0.0000 0.0000 1 1 1 8 13.195 0.014 299.1 29.3574 0.0000 0.0000 0.0000 0.0000 2 1 0 4 13.427 0.014 3.6 29.3574 0.0330 0.0000 0.0000 0.0000 2 0 1 4 13.496 0.014 13.7 29.3574 0.0000 0.0000 0.0000 0.0000 2 1 1 8 15.978 0.016 146.6 24.7220 0.0000 0.0000 0.0000 0.0000 0 2 0 2 17.076 0.017 77.0 22.9131 0.0000 0.0000 0.0000 0.0000 0 0 2 2 17.293 0.018 0.0 22.3676 0.0000 0.0000 0.0000 0.0000 3 1 0 4 17.773 0.018 5.1 21.8474 2.0343 0.1129 0.0000 0.0000 3 0 1 4 17.825 0.018 12.5 21.8474 8.2235 0.0000 0.0000 0.0000 1 2 0 4 17.854 0.018 92.7 21.8474 0.0000 0.0000 0.0000 0.0000 1 0 2 4 18.062 0.018 0.5 21.8474 0.0000 0.0000 0.0000 0.0000 0 2 1 4 19.158 0.020 49.6 20.4226 0.0000 0.0000 0.0000 0.0000 0 1 2 4 19.304 0.020 0.0 20.4226 0.0000 0.0000 0.0000 0.0000 3 1 1 8 19.784 0.020 4.0 19.5716 0.5131 0.0000 0.0000 0.0000 1 2 1 8 19.858 0.020 106.5 19.5716 0.0000 0.0000 0.0000 0.0000 1 1 2 8 19.999 0.020 6.9 19.5716 11.8639 0.0000 0.0000 0.0000 2 2 0 4 20.015 0.020 4.6 19.5716 0.0000 0.0000 0.0000 0.0000 2 0 2 4 20.201 0.021 5.5 19.1722 0.0000 0.0000 0.0000 0.0000 4 0 0 2 20.812 0.021 8.9 18.7887 0.0000 0.0000 0.0000 0.0000 2 2 1 8 21.828 0.022 78.8 18.0661 0.0029 0.0000 0.0000 0.0000 2 1 2 8 21.957 0.023 1.0 17.7252 0.0000 0.0000 0.0000 0.0000 4 1 0 4 22.523 0.023 0.3 17.3970 5.3181 0.0000 0.0000 0.0000 4 0 1 4 22.565 0.023 1.1 17.3970 0.0000 0.0000 0.0000 0.0000 3 2 0 4 23.189 0.024 10.4 16.7757 0.0000 0.0000 0.0000 0.0000 3 0 2 4 23.351 0.024 10.0 16.7757 0.0000 0.0000 0.0000 0.0000 4 1 1 8 24.157 0.025 9.0 16.1972 0.0000 0.0000 0.0000 0.0000 0 2 2 4 24.396 0.025 0.4 16.1972 0.0000 0.0000 0.0000 0.0000 3 2 1 8 24.782 0.025 11.3 15.9227 0.0688 0.0000 0.0000 0.0000 3 1 2 8 24.896 0.025 12.1 15.6573 2.8976 0.0000 0.0000 0.0000 1 2 2 8 24.955 0.025 7.0 15.6573 0.0000 0.0000 0.0000 0.0000 1 3 0 4 26.268 0.027 0.6 14.9117 0.0000 0.0000 0.0000 0.0000 2 2 2 8 26.568 0.027 1.1 14.6787 8.5412 0.0000 0.0000 0.0000 1 0 3 4 26.592 0.027 0.9 14.6787 0.0000 0.0000 0.0000 0.0000 4 2 0 4 27.043 0.028 0.0 14.4529 0.0150 0.0103 0.0000 0.0000 4 0 2 4 27.184 0.028 6.9 14.4529 10.1662 0.0000 0.0000 0.0000 0 3 1 4 27.188 0.028 8.1 14.4529 0.0000 0.0000 0.0000 0.0000 0 1 3 4 27.467 0.028 0.0 14.2339 0.0000 0.0000 0.0000 0.0000 Sumiobs= 1101.7, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 1.150000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 12.7300 7.7438 7.6473 90.000 90.000 90.000 Cell volume = 753.9 Calculated cellconv[3][3] matrix 0.078555 0.000000 0.000000 0.000000 0.129136 0.000000 0.000000 0.000000 0.130765 SPACE GROUP SYMMETRY: -------------------- Space group symbol = P 21 21 21, (string only used in writing output files) SIGNS AND TRANSLATIONS OF THE SPACE GROUP SYMMETRY OPERATIONS: -------------------------------------------------------------- 4 symmetry operations, centrosym=0, non 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 0.00 0.50 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.50 0.50 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 11 atoms. Reading atomic number, atomic symbol, cartesian coordinates and occupancy factor for the molecule number 1 with 11 atoms. atnumber attype atsymbol X Y Z frac --------------------------------------------------------- assigning attype 0 to atomic number 6 1 6 0 C -2.8320 -0.3420 0.0620 1.0000 2 6 0 C -2.4200 -1.6870 -0.0850 1.0000 3 6 0 C -1.0880 -2.0110 -0.1540 1.0000 4 6 0 C -0.0930 -0.9850 -0.0760 1.0000 5 6 0 C -0.5160 0.3700 0.0730 1.0000 6 6 0 C -1.9020 0.6650 0.1400 1.0000 assigning attype 1 to atomic number 7 7 7 1 N 1.2490 -1.3170 -0.1460 1.0000 8 6 0 C 2.1390 -0.3530 -0.0740 1.0000 9 6 0 C 1.8160 1.0570 0.0750 1.0000 10 6 0 C 0.4690 1.3900 0.1540 1.0000 11 7 1 N 2.8320 2.0110 0.0470 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 11 atoms, defined by 5 lines in putcmd. ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=55.046 Parameters: 192.5742 337.5872 63.6238 0.4471 0.1852 0.2897 S=55.046 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 900 accepted, average S = 21.303, standard dev= 12.1746, best S= 2.463, 1 seconds Best Parameters: 153.0882 249.2387 356.9383 0.1631 0.8184 0.1981 S=2.463 Temperature=40.0000 888 accepted, average S = 20.878, standard dev= 11.4121, best S= 2.463, 1 seconds Best Parameters: 153.0882 249.2387 356.9383 0.1631 0.8184 0.1981 S=2.463 Temperature=32.0000 862 accepted, average S = 19.265, standard dev= 10.7759, best S= 1.801, 0 seconds Best Parameters: 84.4851 116.8322 30.4238 0.5732 0.8536 0.5657 S=1.801 Temperature=25.6000 862 accepted, average S = 18.587, standard dev= 10.7560, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=20.4800 802 accepted, average S = 18.393, standard dev= 10.8596, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=16.3840 762 accepted, average S = 17.489, standard dev= 10.7701, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=13.1072 720 accepted, average S = 15.811, standard dev= 9.8557, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=10.4858 663 accepted, average S = 14.926, standard dev= 8.0401, best S= 1.314, 0 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=8.3886 645 accepted, average S = 14.173, standard dev= 7.8330, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=6.7109 567 accepted, average S = 12.882, standard dev= 7.4722, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=5.3687 520 accepted, average S = 11.454, standard dev= 6.2313, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=4.2950 498 accepted, average S = 9.627, standard dev= 5.2444, best S= 1.314, 1 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=3.4360 383 accepted, average S = 7.807, standard dev= 4.2451, best S= 1.314, 0 seconds Best Parameters: 82.4019 115.8495 32.4904 0.5811 0.8425 0.5608 S=1.314 Temperature=2.7488 381 accepted, average S = 6.587, standard dev= 3.4927, best S= 1.211, 1 seconds Best Parameters: 259.2499 234.5851 31.5889 0.9638 0.5764 0.0551 S=1.211 Temperature=2.1990 309 accepted, average S = 6.955, standard dev= 3.2478, best S= 1.211, 1 seconds Best Parameters: 259.2499 234.5851 31.5889 0.9638 0.5764 0.0551 S=1.211 Temperature=1.7592 317 accepted, average S = 5.375, standard dev= 2.4611, best S= 1.211, 1 seconds Best Parameters: 259.2499 234.5851 31.5889 0.9638 0.5764 0.0551 S=1.211 Temperature=1.4074 250 accepted, average S = 4.445, standard dev= 2.1933, best S= 1.020, 1 seconds Best Parameters: 258.5446 237.8406 35.6086 0.9879 0.9313 0.5644 S=1.020 Temperature=1.1259 237 accepted, average S = 4.373, standard dev= 1.4717, best S= 1.020, 0 seconds Best Parameters: 258.5446 237.8406 35.6086 0.9879 0.9313 0.5644 S=1.020 Temperature=0.9007 190 accepted, average S = 3.858, standard dev= 2.2363, best S= 1.010, 1 seconds Best Parameters: 258.3248 239.0067 34.0866 0.9605 0.5883 0.5518 S=1.010 Temperature=0.7206 188 accepted, average S = 2.568, standard dev= 1.3592, best S= 0.645, 1 seconds Best Parameters: 257.4796 239.8321 33.2056 0.9793 0.9618 0.5560 S=0.645 Temperature=0.5765 183 accepted, average S = 2.941, standard dev= 1.1591, best S= 0.645, 1 seconds Best Parameters: 257.4796 239.8321 33.2056 0.9793 0.9618 0.5560 S=0.645 Temperature=0.4612 161 accepted, average S = 2.889, standard dev= 1.0093, best S= 0.645, 1 seconds Best Parameters: 257.4796 239.8321 33.2056 0.9793 0.9618 0.5560 S=0.645 Temperature=0.3689 138 accepted, average S = 1.300, standard dev= 0.5188, best S= 0.435, 0 seconds Best Parameters: 151.3400 114.3098 158.6829 0.9749 0.4467 0.4862 S=0.435 Temperature=0.2951 121 accepted, average S = 0.854, standard dev= 0.3812, best S= 0.339, 1 seconds Best Parameters: 157.9210 109.6438 159.0822 0.9956 0.4248 0.5569 S=0.339 Temperature=0.2361 117 accepted, average S = 0.869, standard dev= 0.3030, best S= 0.179, 1 seconds Best Parameters: 149.5111 110.4177 343.9110 0.5007 0.5629 0.0425 S=0.179 Temperature=0.1889 107 accepted, average S = 0.827, standard dev= 0.2923, best S= 0.179, 1 seconds Best Parameters: 149.5111 110.4177 343.9110 0.5007 0.5629 0.0425 S=0.179 Temperature=0.1511 105 accepted, average S = 0.343, standard dev= 0.1266, best S= 0.137, 0 seconds Best Parameters: 148.9846 245.2768 339.9904 0.4978 0.0730 0.9714 S=0.137 Temperature=0.1209 96 accepted, average S = 0.423, standard dev= 0.2125, best S= 0.128, 1 seconds Best Parameters: 148.6935 244.6761 340.5977 0.5003 0.0739 0.9659 S=0.128 Temperature=0.0967 84 accepted, average S = 0.378, standard dev= 0.1542, best S= 0.106, 1 seconds Best Parameters: 147.8284 243.3513 334.6770 0.5012 0.5743 0.9343 S=0.106 Temperature=0.0774 68 accepted, average S = 0.265, standard dev= 0.1359, best S= 0.084, 1 seconds Best Parameters: 148.1843 243.7117 336.5576 0.9922 0.5689 0.9342 S=0.084 Temperature=0.0619 75 accepted, average S = 0.157, standard dev= 0.0974, best S= 0.065, 1 seconds Best Parameters: 146.9925 244.0423 337.3500 0.9855 0.5740 0.4373 S=0.065 Temperature=0.0495 57 accepted, average S = 0.139, standard dev= 0.0702, best S= 0.054, 0 seconds Best Parameters: 147.7343 243.4702 336.4662 0.4923 0.5755 0.4356 S=0.054 Temperature=0.0396 59 accepted, average S = 0.144, standard dev= 0.0476, best S= 0.054, 1 seconds Best Parameters: 147.7343 243.4702 336.4662 0.4923 0.5755 0.4356 S=0.054 Temperature=0.0317 77 accepted, average S = 0.148, standard dev= 0.0558, best S= 0.054, 1 seconds Best Parameters: 147.7343 243.4702 336.4662 0.4923 0.5755 0.4356 S=0.054 Temperature=0.0254 49 accepted, average S = 0.099, standard dev= 0.0231, best S= 0.054, 1 seconds Best Parameters: 147.7379 243.4659 336.4650 0.4923 0.5756 0.4356 S=0.054 Temperature=0.0203 53 accepted, average S = 0.103, standard dev= 0.0279, best S= 0.051, 1 seconds Best Parameters: 147.5617 243.7343 336.4034 0.4909 0.5748 0.4347 S=0.051 Temperature=0.0162 58 accepted, average S = 0.105, standard dev= 0.0207, best S= 0.051, 0 seconds Best Parameters: 147.5617 243.7343 336.4034 0.4909 0.5748 0.4347 S=0.051 Temperature=0.0130 47 accepted, average S = 0.077, standard dev= 0.0130, best S= 0.051, 1 seconds Best Parameters: 147.5617 243.7343 336.4034 0.4909 0.5748 0.4347 S=0.051 Temperature=0.0104 32 accepted, average S = 0.057, standard dev= 0.0053, best S= 0.049, 1 seconds Best Parameters: 147.5142 243.5483 335.6016 0.4898 0.5750 0.4362 S=0.049 Temperature=0.0083 38 accepted, average S = 0.061, standard dev= 0.0128, best S= 0.048, 1 seconds Best Parameters: 147.3687 243.4046 335.4862 0.4905 0.5752 0.4365 S=0.048 Temperature=0.0066 34 accepted, average S = 0.058, standard dev= 0.0072, best S= 0.048, 1 seconds Best Parameters: 147.3687 243.4046 335.4862 0.4905 0.5752 0.4365 S=0.048 Temperature=0.0053 24 accepted, average S = 0.054, standard dev= 0.0053, best S= 0.048, 0 seconds Best Parameters: 147.2780 243.5015 335.5075 0.4905 0.5752 0.4366 S=0.048 Temperature=0.0043 29 accepted, average S = 0.058, standard dev= 0.0072, best S= 0.048, 1 seconds Best Parameters: 147.2780 243.5015 335.5075 0.4905 0.5752 0.4366 S=0.048 Temperature=0.0034 24 accepted, average S = 0.052, standard dev= 0.0014, best S= 0.048, 1 seconds Best Parameters: 147.2780 243.5015 335.5075 0.4905 0.5752 0.4366 S=0.048 Temperature=0.0027 19 accepted, average S = 0.051, standard dev= 0.0019, best S= 0.048, 1 seconds Best Parameters: 147.2780 243.7941 335.5075 0.4905 0.5752 0.9405 S=0.048 Temperature=0.0022 26 accepted, average S = 0.050, standard dev= 0.0014, best S= 0.048, 1 seconds Best Parameters: 147.4383 243.7757 336.0429 0.4896 0.5738 0.9419 S=0.048 Temperature=0.0017 23 accepted, average S = 0.054, standard dev= 0.0045, best S= 0.048, 0 seconds Best Parameters: 147.4383 243.7757 336.0429 0.4896 0.5738 0.9419 S=0.048 Temperature=0.0014 22 accepted, average S = 0.053, standard dev= 0.0029, best S= 0.048, 1 seconds Best Parameters: 147.4383 243.7757 336.0429 0.4896 0.5738 0.9419 S=0.048 Temperature=0.0011 15 accepted, average S = 0.048, standard dev= 0.0015, best S= 0.046, 1 seconds Best Parameters: 147.3751 243.7601 335.8355 0.4902 0.0758 0.9405 S=0.046 ------------------------------------------------------------------------------- This run Best Parameters: 147.3751 243.7601 335.8355 0.4902 0.0758 0.9405 S=0.046 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 147.3751 243.7601 335.8355 0.4902 0.0758 0.9405 S=0.046 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 9.969 | 15.1 17.2 2.1 | 40.845 0.000 0.000 0.000 0.000 1 0 1 10.061 | 2.4 6.9 4.5 | 39.143 0.000 0.000 0.000 0.000 2 0 0 10.363 | 80.8 85.1 4.3 | 39.143 0.000 0.000 0.000 0.000 0 1 1 12.129 | 7.6 5.0 -2.6 | 32.394 0.000 0.000 0.000 0.000 1 1 1 13.195 | 299.1 306.2 7.1 | 29.357 0.000 0.000 0.000 0.000 2 1 0 13.427 | 3.6 0.4 -3.2 | 29.357 0.033 0.000 0.000 0.000 2 0 1 13.496 | 13.7 14.0 0.3 | 29.357 0.000 0.000 0.000 0.000 2 1 1 15.978 | 146.6 151.0 4.4 | 24.722 0.000 0.000 0.000 0.000 0 2 0 17.076 | 77.0 78.2 1.2 | 22.913 0.000 0.000 0.000 0.000 0 0 2 17.293 | 0.0 0.1 0.1 | 22.368 0.000 0.000 0.000 0.000 3 1 0 17.773 | 5.1 1.6 -3.5 | 21.847 2.034 0.113 0.000 0.000 3 0 1 17.825 | 12.5 0.8 -11.7 | 21.847 8.223 0.000 0.000 0.000 1 2 0 17.854 | 92.7 100.7 8.0 | 21.847 0.000 0.000 0.000 0.000 1 0 2 18.062 | 0.5 0.3 -0.2 | 21.847 0.000 0.000 0.000 0.000 0 2 1 19.158 | 49.6 35.4 -14.2 | 20.423 0.000 0.000 0.000 0.000 0 1 2 19.304 | 0.0 1.6 1.6 | 20.423 0.000 0.000 0.000 0.000 3 1 1 19.784 | 4.0 3.4 -0.6 | 19.572 0.513 0.000 0.000 0.000 1 2 1 19.858 | 106.5 92.4 -14.1 | 19.572 0.000 0.000 0.000 0.000 1 1 2 19.999 | 6.9 8.5 1.6 | 19.572 11.864 0.000 0.000 0.000 2 2 0 20.015 | 4.6 8.1 3.5 | 19.572 0.000 0.000 0.000 0.000 2 0 2 20.201 | 5.5 6.7 1.2 | 19.172 0.000 0.000 0.000 0.000 4 0 0 20.812 | 8.9 12.2 3.3 | 18.789 0.000 0.000 0.000 0.000 2 2 1 21.828 | 78.8 75.9 -2.9 | 18.066 0.003 0.000 0.000 0.000 2 1 2 21.957 | 1.0 4.8 3.8 | 17.725 0.000 0.000 0.000 0.000 4 1 0 22.523 | 0.3 0.0 -0.3 | 17.397 5.318 0.000 0.000 0.000 4 0 1 22.565 | 1.1 1.4 0.3 | 17.397 0.000 0.000 0.000 0.000 3 2 0 23.189 | 10.4 8.3 -2.1 | 16.776 0.000 0.000 0.000 0.000 3 0 2 23.351 | 10.0 9.5 -0.5 | 16.776 0.000 0.000 0.000 0.000 4 1 1 24.157 | 9.0 7.5 -1.5 | 16.197 0.000 0.000 0.000 0.000 0 2 2 24.396 | 0.4 0.8 0.4 | 16.197 0.000 0.000 0.000 0.000 3 2 1 24.782 | 11.3 18.0 6.7 | 15.923 0.069 0.000 0.000 0.000 3 1 2 24.896 | 12.1 16.4 4.3 | 15.657 2.898 0.000 0.000 0.000 1 2 2 24.955 | 7.0 6.9 -0.1 | 15.657 0.000 0.000 0.000 0.000 1 3 0 26.268 | 0.6 1.0 0.4 | 14.912 0.000 0.000 0.000 0.000 2 2 2 26.568 | 1.1 2.6 1.5 | 14.679 8.541 0.000 0.000 0.000 1 0 3 26.592 | 0.9 1.5 0.6 | 14.679 0.000 0.000 0.000 0.000 4 2 0 27.043 | 0.0 0.7 0.7 | 14.453 0.015 0.010 0.000 0.000 4 0 2 27.184 | 6.9 6.2 -0.7 | 14.453 10.166 0.000 0.000 0.000 0 3 1 27.188 | 8.1 4.3 -3.8 | 14.453 0.000 0.000 0.000 0.000 0 1 3 27.467 | 0.0 0.0 0.0 | 14.234 0.000 0.000 0.000 0.000 Pattern S = 0.046 An input file for the program FULLPROF, called III.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