idum = -973558957 Started Mon Nov 06 20:02:37 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: 2-amino-4,5-dimethoxyacetophenone ---------- DATA READ FROM THE LE BAIL FIT: I.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 0 -1 2 6.675 0.004 17.9 93.9437 0.0000 0.0000 0.0000 0.0000 1 0 1 2 9.224 0.005 16.5 85.4034 0.0000 0.0000 0.0000 0.0000 2 0 0 2 10.683 0.005 887.9 85.4034 0.0000 0.0000 0.0000 0.0000 1 1 0 4 10.984 0.005 10.9 85.4034 0.0000 0.0000 0.0000 0.0000 0 1 1 4 11.336 0.005 557.8 85.4034 0.0000 0.0000 0.0000 0.0000 1 1 -1 4 11.697 0.005 351.1 78.2864 0.0000 0.0000 0.0000 0.0000 0 0 2 2 12.065 0.005 1614.1 78.2864 0.0000 0.0000 0.0000 0.0000 1 1 1 4 13.324 0.005 11.1 78.2864 0.0000 0.0000 0.0000 0.0000 2 0 -2 2 13.373 0.005 177.9 78.2864 0.0000 0.0000 0.0000 0.0000 2 1 -1 4 14.231 0.005 1406.8 78.2864 0.0000 0.0000 0.0000 0.0000 2 1 0 4 14.377 0.006 54.3 72.2644 0.0000 0.0000 0.0000 0.0000 1 1 -2 4 15.040 0.006 14.9 72.2644 0.0000 0.0000 0.0000 0.0000 3 0 -1 2 15.266 0.006 62.4 72.2644 0.0000 0.0000 0.0000 0.0000 0 1 2 4 15.437 0.006 43.5 72.2644 0.0000 0.0000 0.0000 0.0000 2 1 -2 4 16.484 0.006 160.6 72.2644 0.0000 0.0000 0.0000 0.0000 2 1 1 4 16.862 0.006 108.0 67.1027 0.0000 0.0000 0.0000 0.0000 1 0 -3 2 17.215 0.006 2.5 67.1027 0.0000 0.0000 0.0000 0.0000 1 1 2 4 17.553 0.006 83.6 67.1027 0.0000 0.0000 0.0000 0.0000 3 1 -1 4 18.061 0.006 135.3 67.1027 0.0000 0.0000 0.0000 0.0000 2 0 2 2 18.509 0.006 67.2 67.1027 0.0000 0.0000 0.0000 0.0000 3 1 0 4 18.734 0.006 104.3 67.1027 0.0000 0.0000 0.0000 0.0000 3 0 1 2 18.870 0.006 35.0 67.1027 0.0000 0.0000 0.0000 0.0000 0 2 0 2 19.256 0.006 29.5 62.6292 0.0000 0.0000 0.0000 0.0000 3 1 -2 4 19.371 0.006 7.7 62.6292 0.0000 0.0000 0.0000 0.0000 1 1 -3 4 19.744 0.006 1984.7 62.6292 0.0000 0.0000 0.0000 0.0000 1 2 0 4 19.995 0.006 260.5 62.6292 0.0000 0.0000 0.0000 0.0000 3 0 -3 2 20.117 0.006 30.9 62.6292 0.0000 0.0000 0.0000 0.0000 0 2 1 4 20.194 0.006 24.3 62.6292 0.0000 0.0000 0.0000 0.0000 2 1 -3 4 20.374 0.006 1327.0 62.6292 0.4964 0.0000 0.0000 0.0000 1 2 -1 4 20.401 0.006 32.6 62.6292 0.0000 0.0000 0.0000 0.0000 1 0 3 2 20.489 0.006 0.0 62.6292 0.0000 0.0000 0.0000 0.0000 0 1 3 4 20.558 0.006 84.4 62.6292 0.0000 0.0000 0.0000 0.0000 2 1 2 4 20.886 0.006 13.9 62.6292 0.0000 0.0000 0.0000 0.0000 4 0 -2 2 21.061 0.006 31.7 62.6292 0.0000 0.0000 0.0000 0.0000 3 1 1 4 21.209 0.006 7.5 62.6292 0.0000 0.0000 0.0000 0.0000 1 2 1 4 21.390 0.007 39.1 58.7148 0.0000 0.0000 0.0000 0.0000 4 0 0 2 21.460 0.007 2.9 58.7148 0.0000 0.0000 0.0000 0.0000 2 2 -1 4 21.974 0.007 92.4 58.7148 0.0000 0.0000 0.0000 0.0000 2 2 0 4 22.071 0.007 34.0 58.7148 0.0000 0.0000 0.0000 0.0000 3 1 -3 4 22.331 0.007 120.1 58.7148 0.0000 0.0000 0.0000 0.0000 Sumiobs= 10046.8, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 1.150000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 13.0030 6.8701 11.5197 90.000 108.331 90.000 Cell volume = 976.9 Calculated cellconv[3][3] matrix 0.076905 0.000000 0.025480 0.000000 0.145558 0.000000 0.000000 0.000000 0.091448 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 0.0800 1.1920 -0.1980 1.0000 2 6 0 C -1.1500 0.7580 0.2800 1.0000 3 6 0 C -1.3240 -0.6110 0.6090 1.0000 4 6 0 C -0.2710 -1.5030 0.4570 1.0000 5 6 0 C 0.9960 -1.0600 -0.0190 1.0000 6 6 0 C 1.1620 0.3140 -0.3570 1.0000 7 6 0 C 2.4290 0.8460 -0.8840 1.0000 8 6 0 C 2.6860 2.3090 -0.6790 1.0000 assigning attype 1 to atomic number 8 9 8 1 O 3.2650 0.1480 -1.4810 1.0000 assigning attype 2 to atomic number 7 10 7 2 N 2.0390 -1.9600 -0.0650 1.0000 11 8 1 O -2.5810 -0.9630 1.0460 1.0000 12 8 1 O -2.1330 1.7030 0.5290 1.0000 13 6 0 C -2.7510 -2.3090 1.4810 1.0000 14 6 0 C -3.2650 1.5980 -0.3340 1.0000 There are 9 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 rot_axis 6 7 7 8 9 rot_axis 3 11 8 13 rot_axis 2 12 9 14 putmol 0 0 0 4 5 6 endstructure The asymmetric unit has 14 atoms, defined by 8 lines in putcmd. Set algorithm number=2, jumppar=1 ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=38.305 Parameters: 187.2677 140.9259 176.9073 0.7627 0.5984 0.5542 202.7809 220.0299 226.1934 S=38.305 SIMULATED ANNEALING: ------------------- Algorithm 2, jumppar 1 Initial T=50.00, T factor=0.80, number of cycles=2500, final T=0.001 ------------------------------------------------------------------------------- Temperature=50.0000 1948 accepted, average S = 64.754, standard dev= 32.6658, best S= 13.454, 2 seconds Best Parameters: 352.8230 17.9989 292.0233 0.4931 0.6672 0.7108 298.1483 342.1318 110.5745 S=13.454 Temperature=40.0000 1882 accepted, average S = 59.993, standard dev= 25.1935, best S= 13.200, 2 seconds Best Parameters: 352.7557 17.8045 292.0477 0.4927 0.6665 0.7117 298.1491 342.2421 110.7281 S=13.200 Temperature=32.0000 1730 accepted, average S = 56.024, standard dev= 23.5796, best S= 11.528, 2 seconds Best Parameters: 0.6067 17.3809 280.6573 0.5412 0.2101 0.7751 140.7378 178.9850 232.0778 S=11.528 Temperature=25.6000 1642 accepted, average S = 49.994, standard dev= 20.0786, best S= 10.049, 1 seconds Best Parameters: 0.6067 17.3809 280.6573 0.5412 0.2101 0.7751 140.7378 178.9850 100.9565 S=10.049 Temperature=20.4800 1538 accepted, average S = 47.732, standard dev= 18.2362, best S= 10.049, 2 seconds Best Parameters: 0.6067 17.3809 280.6573 0.5412 0.2101 0.7751 140.7378 178.9850 100.9565 S=10.049 Temperature=16.3840 1374 accepted, average S = 42.612, standard dev= 15.3749, best S= 8.143, 2 seconds Best Parameters: 2.5718 20.0013 281.3405 0.5497 0.2052 0.7747 141.9462 177.4817 102.0240 S=8.143 Temperature=13.1072 1306 accepted, average S = 39.038, standard dev= 12.9895, best S= 6.923, 1 seconds Best Parameters: 2.5336 19.9835 281.3280 0.5497 0.2054 0.7746 141.9410 20.9214 101.9994 S=6.923 Temperature=10.4858 1260 accepted, average S = 37.658, standard dev= 11.9121, best S= 6.923, 2 seconds Best Parameters: 2.5336 19.9835 281.3280 0.5497 0.2054 0.7746 141.9410 20.9214 101.9994 S=6.923 Temperature=8.3886 1082 accepted, average S = 35.275, standard dev= 10.8901, best S= 4.073, 1 seconds Best Parameters: 341.1768 198.4352 229.7861 0.4503 0.7972 0.2468 168.5684 204.0484 268.0966 S=4.073 Temperature=6.7109 967 accepted, average S = 31.332, standard dev= 10.5119, best S= 4.073, 2 seconds Best Parameters: 341.1768 198.4352 229.7861 0.4503 0.7972 0.2468 168.5684 204.0484 268.0966 S=4.073 Temperature=5.3687 972 accepted, average S = 29.910, standard dev= 8.6273, best S= 4.073, 2 seconds Best Parameters: 341.1768 198.4352 229.7861 0.4503 0.7972 0.2468 168.5684 204.0484 268.0966 S=4.073 Temperature=4.2950 787 accepted, average S = 23.785, standard dev= 8.7911, best S= 4.073, 1 seconds Best Parameters: 341.1768 198.4352 229.7861 0.4503 0.7972 0.2468 168.5684 204.0484 268.0966 S=4.073 Temperature=3.4360 712 accepted, average S = 22.119, standard dev= 6.3759, best S= 2.631, 2 seconds Best Parameters: 341.1768 198.4352 229.7861 0.4737 0.7972 0.2468 168.5684 204.0484 268.0966 S=2.631 Temperature=2.7488 636 accepted, average S = 18.624, standard dev= 7.4468, best S= 2.437, 2 seconds Best Parameters: 339.5664 198.9499 230.8042 0.4755 0.7985 0.2419 169.8117 202.9459 267.5222 S=2.437 Temperature=2.1990 557 accepted, average S = 16.903, standard dev= 5.3895, best S= 1.850, 1 seconds Best Parameters: 336.3405 200.6929 231.4113 0.4822 0.7878 0.7617 167.9313 204.7475 265.5337 S=1.850 Temperature=1.7592 507 accepted, average S = 6.677, standard dev= 2.7773, best S= 1.066, 2 seconds Best Parameters: 353.9100 204.8080 240.1546 0.5101 0.7713 0.2623 334.3823 352.1030 251.1991 S=1.066 Temperature=1.4074 486 accepted, average S = 6.076, standard dev= 2.9137, best S= 1.066, 1 seconds Best Parameters: 353.9100 204.8080 240.1546 0.5101 0.7713 0.2623 334.3823 352.1030 251.1991 S=1.066 Temperature=1.1259 437 accepted, average S = 4.400, standard dev= 2.2598, best S= 0.719, 2 seconds Best Parameters: 353.9100 204.8080 240.1546 0.5101 0.7974 0.2623 334.3823 332.2257 251.1991 S=0.719 Temperature=0.9007 380 accepted, average S = 3.643, standard dev= 1.6265, best S= 0.705, 2 seconds Best Parameters: 353.9561 204.8535 240.2459 0.5098 0.7976 0.2624 334.4755 332.1797 251.0593 S=0.705 Temperature=0.7206 371 accepted, average S = 2.952, standard dev= 1.6378, best S= 0.379, 1 seconds Best Parameters: 352.4435 201.7712 238.3688 0.4986 0.2953 0.2609 158.1750 328.6707 301.3167 S=0.379 Temperature=0.5765 307 accepted, average S = 1.678, standard dev= 0.7925, best S= 0.291, 2 seconds Best Parameters: 352.4435 201.7712 238.3688 0.4986 0.2953 0.2609 336.3018 338.0816 301.3167 S=0.291 Temperature=0.4612 287 accepted, average S = 1.574, standard dev= 0.6848, best S= 0.291, 3 seconds Best Parameters: 352.4435 201.7712 238.3688 0.4986 0.2953 0.2609 336.3018 338.0816 301.3167 S=0.291 Temperature=0.3689 277 accepted, average S = 1.792, standard dev= 0.7875, best S= 0.269, 2 seconds Best Parameters: 352.4865 201.7054 238.5945 0.5003 0.2949 0.2608 333.7629 338.3009 301.6023 S=0.269 Temperature=0.2951 243 accepted, average S = 1.259, standard dev= 0.5212, best S= 0.269, 1 seconds Best Parameters: 352.4865 201.7054 238.5945 0.5003 0.2949 0.2608 333.7629 338.3009 301.6023 S=0.269 Temperature=0.2361 218 accepted, average S = 0.898, standard dev= 0.3981, best S= 0.251, 1 seconds Best Parameters: 352.2371 201.3262 239.1862 0.5032 0.2965 0.2641 334.0115 338.4826 301.7938 S=0.251 Temperature=0.1889 224 accepted, average S = 0.681, standard dev= 0.2395, best S= 0.251, 2 seconds Best Parameters: 352.2370 201.3258 239.1867 0.5032 0.2965 0.2641 334.0113 338.4829 301.7931 S=0.251 Temperature=0.1511 212 accepted, average S = 0.794, standard dev= 0.2930, best S= 0.251, 1 seconds Best Parameters: 352.2370 201.3258 239.1867 0.5032 0.2965 0.2641 334.0113 338.4829 301.7931 S=0.251 Temperature=0.1209 192 accepted, average S = 0.456, standard dev= 0.1985, best S= 0.139, 1 seconds Best Parameters: 357.0243 202.5027 244.9245 0.9984 0.2840 0.2614 338.7877 349.9712 276.4801 S=0.139 Temperature=0.0967 161 accepted, average S = 0.360, standard dev= 0.1184, best S= 0.130, 2 seconds Best Parameters: 356.9738 202.3610 244.7762 0.9984 0.2844 0.2604 338.9608 350.1666 276.2970 S=0.130 Temperature=0.0774 155 accepted, average S = 0.316, standard dev= 0.1121, best S= 0.119, 1 seconds Best Parameters: 353.4681 201.0958 240.7116 0.9997 0.7817 0.2596 335.7718 352.8365 281.7750 S=0.119 Temperature=0.0619 146 accepted, average S = 0.281, standard dev= 0.0821, best S= 0.109, 1 seconds Best Parameters: 352.5148 200.6785 240.4249 0.9979 0.7791 0.7594 335.7689 353.4025 282.1624 S=0.109 Temperature=0.0495 136 accepted, average S = 0.217, standard dev= 0.0768, best S= 0.105, 2 seconds Best Parameters: 354.2100 201.0879 242.8952 0.9945 0.7781 0.7585 341.5983 350.9201 278.4598 S=0.105 Temperature=0.0396 127 accepted, average S = 0.167, standard dev= 0.0412, best S= 0.099, 1 seconds Best Parameters: 353.9773 201.0342 242.1510 0.9952 0.2827 0.2570 343.9814 351.5260 277.3405 S=0.099 Temperature=0.0317 138 accepted, average S = 0.175, standard dev= 0.0545, best S= 0.087, 1 seconds Best Parameters: 354.7078 201.6369 243.1829 0.4933 0.2806 0.2578 341.9060 351.2914 272.5178 S=0.087 Temperature=0.0254 115 accepted, average S = 0.217, standard dev= 0.0773, best S= 0.087, 1 seconds Best Parameters: 354.7078 201.6369 243.1829 0.4933 0.2806 0.2578 341.9060 351.2914 272.5178 S=0.087 Temperature=0.0203 97 accepted, average S = 0.141, standard dev= 0.0325, best S= 0.087, 2 seconds Best Parameters: 354.7078 201.6369 243.1829 0.4933 0.2806 0.2578 341.9060 351.2914 272.5178 S=0.087 Temperature=0.0162 92 accepted, average S = 0.137, standard dev= 0.0314, best S= 0.085, 1 seconds Best Parameters: 354.7085 201.6373 243.1815 0.4933 0.2806 0.2578 341.9055 351.2908 274.3482 S=0.085 Temperature=0.0130 81 accepted, average S = 0.109, standard dev= 0.0190, best S= 0.085, 1 seconds Best Parameters: 354.6282 201.6487 243.1758 0.4936 0.2811 0.2581 341.9012 351.3262 274.2590 S=0.085 Temperature=0.0104 67 accepted, average S = 0.100, standard dev= 0.0090, best S= 0.085, 2 seconds Best Parameters: 354.6282 201.6487 243.1758 0.4936 0.2811 0.2581 341.9012 351.3262 274.2590 S=0.085 Temperature=0.0083 74 accepted, average S = 0.114, standard dev= 0.0168, best S= 0.085, 1 seconds Best Parameters: 354.6282 201.6487 243.1758 0.4936 0.2811 0.2581 341.9012 351.3262 274.2590 S=0.085 Temperature=0.0066 67 accepted, average S = 0.098, standard dev= 0.0094, best S= 0.084, 1 seconds Best Parameters: 354.6254 201.6427 243.1733 0.4935 0.2811 0.2581 341.9063 351.3254 274.2584 S=0.084 Temperature=0.0053 57 accepted, average S = 0.099, standard dev= 0.0073, best S= 0.084, 2 seconds Best Parameters: 354.6254 201.6427 243.1733 0.4935 0.2811 0.2581 341.9063 351.3254 274.2584 S=0.084 Temperature=0.0043 61 accepted, average S = 0.090, standard dev= 0.0041, best S= 0.083, 1 seconds Best Parameters: 354.4560 201.6951 242.9764 0.4952 0.2823 0.2588 340.5865 353.5301 273.2456 S=0.083 Temperature=0.0034 56 accepted, average S = 0.089, standard dev= 0.0039, best S= 0.083, 1 seconds Best Parameters: 354.2298 201.8150 242.7213 0.4938 0.2825 0.7578 340.6998 349.5407 273.5975 S=0.083 Temperature=0.0027 62 accepted, average S = 0.099, standard dev= 0.0098, best S= 0.083, 1 seconds Best Parameters: 354.2298 201.8150 242.7213 0.4938 0.2825 0.7578 340.6998 349.5407 273.5975 S=0.083 Temperature=0.0022 53 accepted, average S = 0.091, standard dev= 0.0036, best S= 0.083, 2 seconds Best Parameters: 354.2298 201.8150 242.7213 0.4938 0.2825 0.7578 340.6998 349.5407 273.5975 S=0.083 Temperature=0.0017 49 accepted, average S = 0.089, standard dev= 0.0027, best S= 0.083, 1 seconds Best Parameters: 354.2599 201.7935 242.6867 0.4938 0.2824 0.7578 340.6827 349.5359 273.6029 S=0.083 Temperature=0.0014 44 accepted, average S = 0.085, standard dev= 0.0023, best S= 0.082, 1 seconds Best Parameters: 354.3785 201.8986 242.8881 0.4933 0.2810 0.7576 339.1503 351.4129 273.6074 S=0.082 Temperature=0.0011 21 accepted, average S = 0.085, standard dev= 0.0016, best S= 0.082, 2 seconds Best Parameters: 354.3785 201.8986 242.8881 0.4933 0.2810 0.7576 339.1503 351.4129 273.6074 S=0.082 ------------------------------------------------------------------------------- This run Best Parameters: 354.3785 201.8986 242.8881 0.4933 0.2810 0.7576 339.1503 351.4129 273.6074 S=0.082 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 354.3785 201.8986 242.8881 0.4933 0.2810 0.7576 339.1503 351.4129 273.6074 S=0.082 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 0 -1 6.675 | 17.9 33.1 15.2 | 93.944 0.000 0.000 0.000 0.000 1 0 1 9.224 | 16.5 0.2 -16.3 | 85.403 0.000 0.000 0.000 0.000 2 0 0 10.683 | 887.9 949.4 61.5 | 85.403 0.000 0.000 0.000 0.000 1 1 0 10.984 | 10.9 4.1 -6.8 | 85.403 0.000 0.000 0.000 0.000 0 1 1 11.336 | 557.8 584.9 27.1 | 85.403 0.000 0.000 0.000 0.000 1 1 -1 11.697 | 351.1 421.4 70.3 | 78.286 0.000 0.000 0.000 0.000 0 0 2 12.065 | 1614.1 1625.4 11.3 | 78.286 0.000 0.000 0.000 0.000 1 1 1 13.324 | 11.1 19.2 8.1 | 78.286 0.000 0.000 0.000 0.000 2 0 -2 13.373 | 177.9 214.7 36.8 | 78.286 0.000 0.000 0.000 0.000 2 1 -1 14.231 | 1406.8 1421.2 14.4 | 78.286 0.000 0.000 0.000 0.000 2 1 0 14.377 | 54.3 109.8 55.5 | 72.264 0.000 0.000 0.000 0.000 1 1 -2 15.040 | 14.9 3.2 -11.7 | 72.264 0.000 0.000 0.000 0.000 3 0 -1 15.266 | 62.4 93.6 31.2 | 72.264 0.000 0.000 0.000 0.000 0 1 2 15.437 | 43.5 76.3 32.8 | 72.264 0.000 0.000 0.000 0.000 2 1 -2 16.484 | 160.6 132.0 -28.6 | 72.264 0.000 0.000 0.000 0.000 2 1 1 16.862 | 108.0 103.6 -4.4 | 67.103 0.000 0.000 0.000 0.000 1 0 -3 17.215 | 2.5 1.7 -0.8 | 67.103 0.000 0.000 0.000 0.000 1 1 2 17.553 | 83.6 21.6 -62.0 | 67.103 0.000 0.000 0.000 0.000 3 1 -1 18.061 | 135.3 105.0 -30.3 | 67.103 0.000 0.000 0.000 0.000 2 0 2 18.509 | 67.2 49.4 -17.8 | 67.103 0.000 0.000 0.000 0.000 3 1 0 18.734 | 104.3 4.2 -100.1 | 67.103 0.000 0.000 0.000 0.000 3 0 1 18.870 | 35.0 35.9 0.9 | 67.103 0.000 0.000 0.000 0.000 0 2 0 19.256 | 29.5 18.8 -10.7 | 62.629 0.000 0.000 0.000 0.000 3 1 -2 19.371 | 7.7 1.1 -6.6 | 62.629 0.000 0.000 0.000 0.000 1 1 -3 19.744 | 1984.7 1948.5 -36.2 | 62.629 0.000 0.000 0.000 0.000 1 2 0 19.995 | 260.5 282.9 22.4 | 62.629 0.000 0.000 0.000 0.000 3 0 -3 20.117 | 30.9 34.7 3.8 | 62.629 0.000 0.000 0.000 0.000 0 2 1 20.194 | 24.3 48.4 24.1 | 62.629 0.000 0.000 0.000 0.000 2 1 -3 20.374 | 1327.0 1323.1 -3.9 | 62.629 0.496 0.000 0.000 0.000 1 2 -1 20.401 | 32.6 32.6 0.0 | 62.629 0.000 0.000 0.000 0.000 1 0 3 20.489 | 0.0 5.9 5.9 | 62.629 0.000 0.000 0.000 0.000 0 1 3 20.558 | 84.4 79.6 -4.8 | 62.629 0.000 0.000 0.000 0.000 2 1 2 20.886 | 13.9 10.5 -3.4 | 62.629 0.000 0.000 0.000 0.000 4 0 -2 21.061 | 31.7 14.7 -17.0 | 62.629 0.000 0.000 0.000 0.000 3 1 1 21.209 | 7.5 27.7 20.2 | 62.629 0.000 0.000 0.000 0.000 1 2 1 21.390 | 39.1 40.9 1.8 | 58.715 0.000 0.000 0.000 0.000 4 0 0 21.460 | 2.9 0.3 -2.6 | 58.715 0.000 0.000 0.000 0.000 2 2 -1 21.974 | 92.4 62.7 -29.7 | 58.715 0.000 0.000 0.000 0.000 2 2 0 22.071 | 34.0 16.1 -17.9 | 58.715 0.000 0.000 0.000 0.000 3 1 -3 22.331 | 120.1 88.4 -31.7 | 58.715 0.000 0.000 0.000 0.000 Pattern S = 0.082 An input file for the program FULLPROF, called I.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