idum = -973559212 Started Mon Nov 06 20:06:52 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: benzo[c]cinnoline ---------- DATA READ FROM THE LE BAIL FIT: V.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 4.954 0.003 235.5 156.5729 0.0000 0.0000 0.0000 0.0000 1 0 -1 2 6.184 0.003 207.5 156.5729 0.0000 0.0000 0.0000 0.0000 0 2 0 2 6.725 0.003 28.9 156.5729 0.0000 0.0000 0.0000 0.0000 0 1 1 4 6.838 0.003 85.8 156.5729 0.0000 0.0000 0.0000 0.0000 1 1 -1 4 7.040 0.003 46.0 156.5729 0.0000 0.0000 0.0000 0.0000 2 0 0 2 7.281 0.003 1.1 156.5729 0.0000 0.0000 0.0000 0.0000 1 2 0 4 7.648 0.003 40.9 156.5729 0.0000 0.0000 0.0000 0.0000 1 0 1 2 7.693 0.003 12.3 156.5729 0.0000 0.0000 0.0000 0.0000 2 1 0 4 8.021 0.003 0.0 156.5729 0.0000 0.0000 0.0000 0.0000 1 1 1 4 8.397 0.003 54.3 156.5729 0.0000 0.0000 0.0000 0.0000 2 1 -1 4 8.884 0.003 32.9 156.5729 0.0000 0.0000 0.0000 0.0000 0 2 1 4 8.986 0.003 1.3 156.5729 0.0000 0.0000 0.0000 0.0000 1 2 -1 4 9.141 0.003 36.6 156.5729 0.0000 0.0000 0.0000 0.0000 2 2 0 4 9.918 0.003 147.6 134.2053 0.0000 0.0000 0.0000 0.0000 1 2 1 4 10.225 0.003 212.8 134.2053 0.0000 0.0000 0.0000 0.0000 2 2 -1 4 10.628 0.003 2.9 134.2053 0.0000 0.0000 0.0000 0.0000 1 3 0 4 10.734 0.003 227.5 134.2053 0.0000 0.0000 0.0000 0.0000 2 1 1 4 10.996 0.003 14.8 134.2053 0.0000 0.0000 0.0000 0.0000 3 0 -1 2 11.117 0.003 9.4 134.2053 0.0000 0.0000 0.0000 0.0000 3 1 0 4 11.438 0.003 8.4 134.2053 0.0000 0.0000 0.0000 0.0000 3 1 -1 4 11.617 0.003 2.2 134.2053 0.0000 0.0000 0.0000 0.0000 0 3 1 4 11.728 0.003 8.5 134.2053 0.0000 0.0000 0.0000 0.0000 1 3 -1 4 11.847 0.003 15.4 134.2053 0.0000 0.0000 0.0000 0.0000 0 0 2 2 11.923 0.003 0.0 134.2053 0.0000 0.0000 0.0000 0.0000 1 1 -2 4 12.076 0.003 13.8 134.2053 0.0000 0.0000 0.0000 0.0000 2 0 -2 2 12.386 0.003 10.9 134.2053 46.7808 0.0000 0.0000 0.0000 0 1 2 4 12.391 0.003 11.0 134.2053 0.0000 0.0000 0.0000 0.0000 2 2 1 4 12.451 0.003 29.0 134.2053 23.7247 0.0000 0.0000 0.0000 2 3 0 4 12.458 0.003 218.0 134.2053 0.0000 0.0000 0.0000 0.0000 1 3 1 4 12.704 0.003 84.7 134.2053 0.0000 0.0000 0.0000 0.0000 2 1 -2 4 12.838 0.003 1.3 134.2053 34.2759 0.0000 0.0000 0.0000 3 2 0 4 12.844 0.003 0.1 134.2053 0.0000 0.0000 0.0000 0.0000 3 2 -1 4 13.004 0.003 3.7 134.2053 0.0000 0.0000 0.0000 0.0000 2 3 -1 4 13.032 0.003 0.0 134.2053 0.0000 0.0000 0.0000 0.0000 1 2 -2 4 13.416 0.003 10.5 134.2053 0.0000 0.0000 0.0000 0.0000 0 4 0 2 13.473 0.003 0.5 134.2053 0.0000 0.0000 0.0000 0.0000 3 0 1 2 13.665 0.003 0.1 134.2053 0.0000 0.0000 0.0000 0.0000 0 2 2 4 13.701 0.003 0.0 134.2053 9.5951 0.0000 0.0000 0.0000 1 1 2 4 13.710 0.003 0.1 134.2053 0.0000 0.0000 0.0000 0.0000 1 4 0 4 13.960 0.003 8.2 134.2053 0.0000 0.0000 0.0000 0.0000 Sumiobs= 1824.5, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 0.700000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 11.3610 11.9360 6.9440 90.000 103.954 90.000 Cell volume = 913.9 Calculated cellconv[3][3] matrix 0.088020 0.000000 0.021871 0.000000 0.083780 0.000000 0.000000 0.000000 0.148388 SPACE GROUP SYMMETRY: -------------------- Space group symbol = P 21/n, (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 0.50 Input molecule number 1 has 14 atoms. Reading atomic number, atomic symbol, cartesian coordinates and occupancy factor for the molecule number 1 with 14 atoms. atnumber attype atsymbol X Y Z frac --------------------------------------------------------- assigning attype 0 to atomic number 6 1 6 0 C -1.8710 -2.1810 -0.9960 1.0000 2 6 0 C -0.9390 -3.1480 -1.3290 1.0000 3 6 0 C 0.4320 -2.9100 -1.1460 1.0000 4 6 0 C 0.8720 -1.7030 -0.6300 1.0000 5 6 0 C -0.0490 -0.6990 -0.2820 1.0000 6 6 0 C -1.4400 -0.9420 -0.4680 1.0000 7 6 0 C 0.3300 0.5880 0.2630 1.0000 8 6 0 C -0.7210 1.5010 0.5650 1.0000 assigning attype 1 to atomic number 7 9 7 1 N -2.0810 1.1430 0.3340 1.0000 10 7 1 N -2.4020 0.0530 -0.1270 1.0000 11 6 0 C 1.6610 0.9750 0.5040 1.0000 12 6 0 C 1.9430 2.2250 1.0270 1.0000 13 6 0 C 0.9060 3.1240 1.3240 1.0000 14 6 0 C -0.4130 2.7740 1.0990 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 14 atoms, defined by 5 lines in putcmd. Set algorithm number=2, jumppar=1 ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=62.288 Parameters: 196.4196 12.7335 183.6201 0.0229 0.8662 0.1119 S=62.288 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 764 accepted, average S = 78.686, standard dev= 30.4410, best S= 24.956, 1 seconds Best Parameters: 53.3503 121.6150 207.1637 0.8754 0.8847 0.9951 S=24.956 Temperature=40.0000 718 accepted, average S = 74.130, standard dev= 24.0250, best S= 16.879, 1 seconds Best Parameters: 250.3080 97.2522 298.0060 0.6000 0.8798 0.5626 S=16.879 Temperature=32.0000 658 accepted, average S = 72.189, standard dev= 23.2261, best S= 16.879, 0 seconds Best Parameters: 250.3080 97.2522 298.0060 0.6000 0.8798 0.5626 S=16.879 Temperature=25.6000 591 accepted, average S = 67.350, standard dev= 20.2677, best S= 16.879, 1 seconds Best Parameters: 250.3080 97.2522 298.0060 0.6000 0.8798 0.5626 S=16.879 Temperature=20.4800 530 accepted, average S = 62.740, standard dev= 17.1260, best S= 16.879, 0 seconds Best Parameters: 250.3080 97.2522 298.0060 0.6000 0.8798 0.5626 S=16.879 Temperature=16.3840 499 accepted, average S = 62.119, standard dev= 16.6104, best S= 16.879, 1 seconds Best Parameters: 250.3080 97.2522 298.0060 0.6000 0.8798 0.5626 S=16.879 Temperature=13.1072 416 accepted, average S = 53.614, standard dev= 15.8583, best S= 12.912, 0 seconds Best Parameters: 254.8870 90.7204 301.7267 0.4311 0.6433 0.7777 S=12.912 Temperature=10.4858 332 accepted, average S = 47.056, standard dev= 21.5530, best S= 5.184, 1 seconds Best Parameters: 267.7963 78.0103 11.3166 0.9158 0.8833 0.2957 S=5.184 Temperature=8.3886 319 accepted, average S = 48.925, standard dev= 14.9182, best S= 5.184, 0 seconds Best Parameters: 267.7963 78.0103 11.3166 0.9158 0.8833 0.2957 S=5.184 Temperature=6.7109 229 accepted, average S = 32.548, standard dev= 18.7332, best S= 4.750, 1 seconds Best Parameters: 277.1105 77.4501 7.0850 0.9074 0.8976 0.2528 S=4.750 Temperature=5.3687 225 accepted, average S = 42.057, standard dev= 16.6497, best S= 4.019, 0 seconds Best Parameters: 275.8649 77.3198 6.5818 0.9006 0.9016 0.2607 S=4.019 Temperature=4.2950 140 accepted, average S = 12.811, standard dev= 4.8422, best S= 4.019, 1 seconds Best Parameters: 275.8649 77.3198 6.5818 0.9006 0.9016 0.2607 S=4.019 Temperature=3.4360 129 accepted, average S = 11.887, standard dev= 7.4031, best S= 2.705, 0 seconds Best Parameters: 267.3759 75.7212 8.0877 0.9098 0.8900 0.3036 S=2.705 Temperature=2.7488 123 accepted, average S = 6.630, standard dev= 3.1730, best S= 2.622, 1 seconds Best Parameters: 267.5111 75.6032 8.0390 0.9087 0.8911 0.3051 S=2.622 Temperature=2.1990 116 accepted, average S = 10.440, standard dev= 5.0532, best S= 1.964, 0 seconds Best Parameters: 268.7061 75.8091 6.3781 0.9012 0.8901 0.3029 S=1.964 Temperature=1.7592 105 accepted, average S = 7.877, standard dev= 2.7608, best S= 1.752, 1 seconds Best Parameters: 268.7061 75.8091 6.3781 0.9012 0.8901 0.3188 S=1.752 Temperature=1.4074 86 accepted, average S = 6.862, standard dev= 2.3397, best S= 1.551, 0 seconds Best Parameters: 268.6593 75.5004 6.8413 0.9016 0.8928 0.3195 S=1.551 Temperature=1.1259 71 accepted, average S = 3.107, standard dev= 1.2197, best S= 0.940, 1 seconds Best Parameters: 268.6471 73.0672 5.7930 0.3712 0.9157 0.3250 S=0.940 Temperature=0.9007 75 accepted, average S = 3.213, standard dev= 1.5113, best S= 0.940, 0 seconds Best Parameters: 268.6471 73.0672 5.7930 0.3712 0.9157 0.3250 S=0.940 Temperature=0.7206 61 accepted, average S = 1.963, standard dev= 0.6283, best S= 0.696, 1 seconds Best Parameters: 263.9263 73.2780 5.3335 0.3683 0.9166 0.3045 S=0.696 Temperature=0.5765 67 accepted, average S = 2.284, standard dev= 0.9638, best S= 0.696, 0 seconds Best Parameters: 263.9263 73.2780 5.3335 0.3683 0.9166 0.3045 S=0.696 Temperature=0.4612 57 accepted, average S = 0.885, standard dev= 0.5480, best S= 0.253, 1 seconds Best Parameters: 265.8992 73.3470 5.6968 0.8754 0.9113 0.3141 S=0.253 Temperature=0.3689 47 accepted, average S = 1.195, standard dev= 0.5957, best S= 0.253, 0 seconds Best Parameters: 265.8992 73.3470 5.6968 0.8754 0.9113 0.3141 S=0.253 Temperature=0.2951 53 accepted, average S = 0.696, standard dev= 0.3768, best S= 0.241, 1 seconds Best Parameters: 265.8992 73.3470 5.6968 0.8754 0.9125 0.3141 S=0.241 Temperature=0.2361 54 accepted, average S = 0.426, standard dev= 0.1833, best S= 0.226, 0 seconds Best Parameters: 265.6584 73.9019 6.2333 0.8779 0.9110 0.8186 S=0.226 Temperature=0.1889 39 accepted, average S = 0.503, standard dev= 0.1885, best S= 0.226, 1 seconds Best Parameters: 265.6584 73.9019 6.2333 0.8779 0.9110 0.8186 S=0.226 Temperature=0.1511 41 accepted, average S = 0.362, standard dev= 0.1491, best S= 0.162, 0 seconds Best Parameters: 265.3059 73.4980 6.2072 0.8811 0.9076 0.8188 S=0.162 Temperature=0.1209 41 accepted, average S = 0.426, standard dev= 0.1191, best S= 0.162, 1 seconds Best Parameters: 265.3059 73.4980 6.2072 0.8811 0.9076 0.8188 S=0.162 Temperature=0.0967 27 accepted, average S = 0.290, standard dev= 0.0962, best S= 0.162, 0 seconds Best Parameters: 265.3059 73.4980 6.2072 0.8811 0.9076 0.8188 S=0.162 Temperature=0.0774 28 accepted, average S = 0.310, standard dev= 0.0842, best S= 0.162, 0 seconds Best Parameters: 265.3059 73.4980 6.2072 0.8811 0.9076 0.8188 S=0.162 Temperature=0.0619 35 accepted, average S = 0.410, standard dev= 0.1770, best S= 0.162, 1 seconds Best Parameters: 265.3059 73.4980 6.2072 0.8811 0.9076 0.8188 S=0.162 Temperature=0.0495 20 accepted, average S = 0.202, standard dev= 0.0309, best S= 0.161, 1 seconds Best Parameters: 265.2612 73.7095 6.2101 0.8800 0.9086 0.8186 S=0.161 Temperature=0.0396 28 accepted, average S = 0.218, standard dev= 0.0321, best S= 0.160, 0 seconds Best Parameters: 265.2935 73.7093 6.1718 0.8798 0.9085 0.8187 S=0.160 Temperature=0.0317 28 accepted, average S = 0.199, standard dev= 0.0338, best S= 0.159, 1 seconds Best Parameters: 265.3091 73.7325 6.1543 0.8797 0.9084 0.8186 S=0.159 Temperature=0.0254 23 accepted, average S = 0.193, standard dev= 0.0173, best S= 0.159, 0 seconds Best Parameters: 265.3091 73.7325 6.1543 0.8797 0.9084 0.8186 S=0.159 Temperature=0.0203 22 accepted, average S = 0.174, standard dev= 0.0105, best S= 0.159, 1 seconds Best Parameters: 265.3091 73.7325 6.1543 0.8797 0.9084 0.8186 S=0.159 Temperature=0.0162 20 accepted, average S = 0.173, standard dev= 0.0144, best S= 0.156, 0 seconds Best Parameters: 265.1257 73.6357 6.1050 0.8795 0.9090 0.3148 S=0.156 Temperature=0.0130 16 accepted, average S = 0.199, standard dev= 0.0307, best S= 0.156, 1 seconds Best Parameters: 265.1257 73.6357 6.1050 0.8795 0.9090 0.3148 S=0.156 Temperature=0.0104 15 accepted, average S = 0.151, standard dev= 0.0043, best S= 0.145, 0 seconds Best Parameters: 264.9905 73.8870 6.1494 0.8795 0.9081 0.3161 S=0.145 Temperature=0.0083 12 accepted, average S = 0.156, standard dev= 0.0066, best S= 0.145, 0 seconds Best Parameters: 264.9905 73.8870 6.1494 0.8795 0.9081 0.3161 S=0.145 Temperature=0.0066 12 accepted, average S = 0.149, standard dev= 0.0033, best S= 0.145, 1 seconds Best Parameters: 264.9027 73.9440 6.1665 0.8797 0.9078 0.3158 S=0.145 Temperature=0.0053 9 accepted, average S = 0.154, standard dev= 0.0079, best S= 0.145, 0 seconds Best Parameters: 264.9027 73.9440 6.1665 0.8797 0.9078 0.3158 S=0.145 Temperature=0.0043 10 accepted, average S = 0.155, standard dev= 0.0056, best S= 0.145, 1 seconds Best Parameters: 264.9027 73.9440 6.1665 0.8797 0.9078 0.3158 S=0.145 Temperature=0.0034 12 accepted, average S = 0.147, standard dev= 0.0015, best S= 0.145, 0 seconds Best Parameters: 265.0428 73.9525 6.1991 0.8797 0.9081 0.3162 S=0.145 Temperature=0.0027 12 accepted, average S = 0.146, standard dev= 0.0022, best S= 0.144, 1 seconds Best Parameters: 264.9889 73.9605 6.1482 0.8796 0.9082 0.3165 S=0.144 Temperature=0.0022 9 accepted, average S = 0.145, standard dev= 0.0011, best S= 0.143, 0 seconds Best Parameters: 265.0593 73.9666 6.2422 0.8802 0.9077 0.3169 S=0.143 Temperature=0.0017 8 accepted, average S = 0.145, standard dev= 0.0013, best S= 0.143, 1 seconds Best Parameters: 265.0593 73.9666 6.2422 0.8802 0.9077 0.3169 S=0.143 Temperature=0.0014 7 accepted, average S = 0.142, standard dev= 0.0014, best S= 0.139, 0 seconds Best Parameters: 265.0465 73.9852 6.2001 0.8800 0.9079 0.3162 S=0.139 Temperature=0.0011 5 accepted, average S = 0.140, standard dev= 0.0001, best S= 0.139, 1 seconds Best Parameters: 265.0465 73.9852 6.2001 0.8800 0.9079 0.3162 S=0.139 ------------------------------------------------------------------------------- This run Best Parameters: 265.0465 73.9852 6.2001 0.8800 0.9079 0.3162 S=0.139 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 265.0465 73.9852 6.2001 0.8800 0.9079 0.3162 S=0.139 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 4.954 | 235.5 238.2 2.7 | 156.573 0.000 0.000 0.000 0.000 1 0 -1 6.184 | 207.5 215.4 7.9 | 156.573 0.000 0.000 0.000 0.000 0 2 0 6.725 | 28.9 26.6 -2.3 | 156.573 0.000 0.000 0.000 0.000 0 1 1 6.838 | 85.8 94.3 8.5 | 156.573 0.000 0.000 0.000 0.000 1 1 -1 7.040 | 46.0 39.6 -6.4 | 156.573 0.000 0.000 0.000 0.000 2 0 0 7.281 | 1.1 0.1 -1.0 | 156.573 0.000 0.000 0.000 0.000 1 2 0 7.648 | 40.9 45.1 4.2 | 156.573 0.000 0.000 0.000 0.000 1 0 1 7.693 | 12.3 14.2 1.9 | 156.573 0.000 0.000 0.000 0.000 2 1 0 8.021 | 0.0 2.2 2.2 | 156.573 0.000 0.000 0.000 0.000 1 1 1 8.397 | 54.3 65.2 10.9 | 156.573 0.000 0.000 0.000 0.000 2 1 -1 8.884 | 32.9 40.0 7.1 | 156.573 0.000 0.000 0.000 0.000 0 2 1 8.986 | 1.3 1.7 0.4 | 156.573 0.000 0.000 0.000 0.000 1 2 -1 9.141 | 36.6 46.0 9.4 | 156.573 0.000 0.000 0.000 0.000 2 2 0 9.918 | 147.6 144.7 -2.9 | 134.205 0.000 0.000 0.000 0.000 1 2 1 10.225 | 212.8 208.5 -4.3 | 134.205 0.000 0.000 0.000 0.000 2 2 -1 10.628 | 2.9 3.6 0.7 | 134.205 0.000 0.000 0.000 0.000 1 3 0 10.734 | 227.5 221.5 -6.0 | 134.205 0.000 0.000 0.000 0.000 2 1 1 10.996 | 14.8 13.1 -1.7 | 134.205 0.000 0.000 0.000 0.000 3 0 -1 11.117 | 9.4 14.1 4.7 | 134.205 0.000 0.000 0.000 0.000 3 1 0 11.438 | 8.4 8.7 0.3 | 134.205 0.000 0.000 0.000 0.000 3 1 -1 11.617 | 2.2 1.9 -0.3 | 134.205 0.000 0.000 0.000 0.000 0 3 1 11.728 | 8.5 8.9 0.4 | 134.205 0.000 0.000 0.000 0.000 1 3 -1 11.847 | 15.4 14.6 -0.8 | 134.205 0.000 0.000 0.000 0.000 0 0 2 11.923 | 0.0 0.2 0.2 | 134.205 0.000 0.000 0.000 0.000 1 1 -2 12.076 | 13.8 13.2 -0.6 | 134.205 0.000 0.000 0.000 0.000 2 0 -2 12.386 | 10.9 9.0 -1.9 | 134.205 46.781 0.000 0.000 0.000 0 1 2 12.391 | 11.0 9.8 -1.2 | 134.205 0.000 0.000 0.000 0.000 2 2 1 12.451 | 29.0 25.2 -3.8 | 134.205 23.725 0.000 0.000 0.000 2 3 0 12.458 | 218.0 203.2 -14.8 | 134.205 0.000 0.000 0.000 0.000 1 3 1 12.704 | 84.7 68.9 -15.8 | 134.205 0.000 0.000 0.000 0.000 2 1 -2 12.838 | 1.3 0.5 -0.8 | 134.205 34.276 0.000 0.000 0.000 3 2 0 12.844 | 0.1 0.1 0.0 | 134.205 0.000 0.000 0.000 0.000 3 2 -1 13.004 | 3.7 4.2 0.5 | 134.205 0.000 0.000 0.000 0.000 2 3 -1 13.032 | 0.0 0.2 0.2 | 134.205 0.000 0.000 0.000 0.000 1 2 -2 13.416 | 10.5 14.2 3.7 | 134.205 0.000 0.000 0.000 0.000 0 4 0 13.473 | 0.5 0.2 -0.3 | 134.205 0.000 0.000 0.000 0.000 3 0 1 13.665 | 0.1 0.0 -0.1 | 134.205 0.000 0.000 0.000 0.000 0 2 2 13.701 | 0.0 0.2 0.2 | 134.205 9.595 0.000 0.000 0.000 1 1 2 13.710 | 0.1 0.4 0.3 | 134.205 0.000 0.000 0.000 0.000 1 4 0 13.960 | 8.2 6.9 -1.3 | 134.205 0.000 0.000 0.000 0.000 Pattern S = 0.139 An input file for the program FULLPROF, called v.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