idum = -973559258 Started Mon Nov 06 20:07:38 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: 4,4'-difluorobenzyl ---------- DATA READ FROM THE LE BAIL FIT: vi.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) ------------------------------------------------------------------------------------------------------- 0 0 1 2 3.529 0.000 0.1 939.4373 0.0000 0.0000 0.0000 0.0000 2 0 -1 2 6.026 0.003 2.0 117.4297 0.0000 0.0000 0.0000 0.0000 1 1 0 4 6.268 0.004 3.9 104.3819 0.0000 0.0000 0.0000 0.0000 2 0 0 2 6.375 0.004 1.8 104.3819 0.0000 0.0000 0.0000 0.0000 0 1 1 4 6.450 0.004 26.9 104.3819 0.0000 0.0000 0.0000 0.0000 1 1 -1 4 6.585 0.004 127.7 104.3819 0.0000 0.0000 0.0000 0.0000 0 0 2 2 7.062 0.004 8.7 93.9437 0.0000 0.0000 0.0000 0.0000 2 0 -2 2 7.546 0.004 4.0 93.9437 0.0000 0.0000 0.0000 0.0000 1 1 1 4 7.758 0.005 2.5 85.4034 0.0000 0.0000 0.0000 0.0000 2 1 -1 4 8.092 0.005 18.5 85.4034 0.0000 0.0000 0.0000 0.0000 2 1 0 4 8.356 0.005 14.8 85.4034 34.4471 0.0000 0.0000 0.0000 2 0 1 2 8.363 0.005 26.3 85.4034 0.0000 0.0000 0.0000 0.0000 1 1 -2 4 8.510 0.005 1.3 85.4034 0.0000 0.0000 0.0000 0.0000 0 1 2 4 8.892 0.005 20.3 78.2864 0.0000 0.0000 0.0000 0.0000 2 1 -2 4 9.282 0.005 148.1 78.2864 0.0000 0.0000 0.0000 0.0000 2 1 1 4 9.959 0.005 25.2 78.2864 0.0000 0.0000 0.0000 0.0000 2 0 -3 2 10.129 0.005 0.2 78.2864 0.0000 0.0000 0.0000 0.0000 1 1 2 4 10.301 0.005 2.4 78.2864 0.0000 0.0000 0.0000 0.0000 3 1 -1 4 10.394 0.006 10.7 72.2644 0.0000 0.0000 0.0000 0.0000 0 0 3 2 10.601 0.006 1.7 72.2644 0.0000 0.0000 0.0000 0.0000 0 2 0 2 10.806 0.006 24.6 72.2644 0.0000 0.0000 0.0000 0.0000 3 1 -2 4 10.968 0.006 2.5 72.2644 0.4535 0.0000 0.0000 0.0000 3 1 0 4 10.992 0.006 12.9 72.2644 0.0000 0.0000 0.0000 0.0000 2 0 2 2 11.151 0.006 1.6 72.2644 0.0000 0.0000 0.0000 0.0000 1 1 -3 4 11.250 0.006 2.9 72.2644 3.5827 0.0000 0.0000 0.0000 1 2 0 4 11.268 0.006 24.8 72.2644 0.0000 0.0000 0.0000 0.0000 0 2 1 4 11.371 0.006 1.0 72.2644 0.0000 0.0000 0.0000 0.0000 1 2 -1 4 11.448 0.006 29.6 72.2644 0.0000 0.0000 0.0000 0.0000 2 1 -3 4 11.484 0.006 3.9 72.2644 0.0000 0.0000 0.0000 0.0000 0 1 3 4 11.903 0.006 33.3 72.2644 41.6239 0.0000 0.0000 0.0000 4 0 -1 2 11.908 0.006 64.0 72.2644 0.0000 0.0000 0.0000 0.0000 4 0 -2 2 12.068 0.006 20.6 72.2644 0.0000 0.0000 0.0000 0.0000 1 2 1 4 12.164 0.006 1.3 72.2644 0.0000 0.0000 0.0000 0.0000 2 2 -1 4 12.381 0.006 25.1 72.2644 8.0689 0.0000 0.0000 0.0000 2 1 2 4 12.396 0.006 4.6 72.2644 0.0000 0.0000 0.0000 0.0000 2 2 0 4 12.556 0.006 6.9 72.2644 51.0987 0.0000 0.0000 0.0000 3 1 -3 4 12.556 0.006 8.1 72.2644 0.0000 0.0000 0.0000 0.0000 3 1 1 4 12.598 0.006 6.5 72.2644 0.0000 0.0000 0.0000 0.0000 1 2 -2 4 12.659 0.006 42.7 72.2644 0.0000 0.0000 0.0000 0.0000 4 0 0 2 12.770 0.006 37.4 72.2644 0.0000 0.0000 0.0000 0.0000 Sumiobs= 801.4, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 0.700000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 13.5681 7.4338 12.2488 90.000 111.907 90.000 Cell volume = 1146.2 Calculated cellconv[3][3] matrix 0.073702 0.000000 0.029639 0.000000 0.134521 0.000000 0.000000 0.000000 0.087995 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 18 atoms. Reading atomic number, atomic symbol, cartesian coordinates and occupancy factor for the molecule number 1 with 18 atoms. atnumber attype atsymbol X Y Z frac --------------------------------------------------------- assigning attype 0 to atomic number 9 1 9 0 F 5.3816 -0.7455 -1.3390 1.0000 assigning attype 1 to atomic number 6 2 6 1 C 3.2094 0.2337 -1.4309 1.0000 3 9 0 F -5.4017 -1.3765 -0.6281 1.0000 4 6 1 C 4.2024 -0.4669 -0.7361 1.0000 5 6 1 C -4.0572 0.5908 -0.7190 1.0000 6 6 1 C 1.9896 0.5220 -0.8072 1.0000 7 6 1 C -4.2090 -0.7698 -0.4262 1.0000 8 6 1 C -2.8233 1.2184 -0.5103 1.0000 9 6 1 C -3.1268 -1.5027 0.0757 1.0000 10 6 1 C -1.7412 0.4855 -0.0083 1.0000 assigning attype 2 to atomic number 8 11 8 2 O -0.3689 2.3802 0.2216 1.0000 12 6 1 C -0.4408 1.1470 0.2118 1.0000 13 6 1 C -1.8930 -0.8750 0.2846 1.0000 14 6 1 C 3.9758 -0.8794 0.5823 1.0000 15 6 1 C 1.7630 0.1095 0.5114 1.0000 16 6 1 C 2.7561 -0.5911 1.2061 1.0000 17 6 1 C 0.4774 0.4133 1.1687 1.0000 18 8 2 O 0.3062 0.1192 2.3561 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 17 12 7 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 18 rot_axis 15 17 8 1 2 4 6 14 16 rot_axis 10 12 9 8 5 7 9 13 3 putmol 0 0 0 4 5 6 endstructure The asymmetric unit has 18 atoms, defined by 8 lines in putcmd. Set algorithm number=2, jumppar=1 ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=32.304 Parameters: 198.0676 44.6718 211.6581 0.8033 0.3459 0.6243 55.2849 259.8676 108.1088 S=32.304 SIMULATED ANNEALING: ------------------- Algorithm 2, jumppar 1 Initial T=50.00, T factor=0.80, number of cycles=5000, final T=0.001 ------------------------------------------------------------------------------- Temperature=50.0000 3097 accepted, average S = 61.204, standard dev= 70.4329, best S= 5.110, 4 seconds Best Parameters: 187.4253 314.5081 349.2552 0.7205 0.7974 0.8347 148.7138 358.9892 214.3899 S=5.110 Temperature=40.0000 2925 accepted, average S = 53.312, standard dev= 22.4022, best S= 5.110, 3 seconds Best Parameters: 187.4253 314.5081 349.2552 0.7205 0.7974 0.8347 148.7138 358.9892 214.3899 S=5.110 Temperature=32.0000 2737 accepted, average S = 49.659, standard dev= 21.3939, best S= 5.110, 3 seconds Best Parameters: 187.4253 314.5081 349.2552 0.7205 0.7974 0.8347 148.7138 358.9892 214.3899 S=5.110 Temperature=25.6000 2621 accepted, average S = 47.213, standard dev= 20.4601, best S= 4.136, 4 seconds Best Parameters: 186.3335 313.0357 347.5811 0.7214 0.7958 0.8317 148.5960 358.0450 214.9469 S=4.136 Temperature=20.4800 2429 accepted, average S = 43.308, standard dev= 17.0769, best S= 4.136, 3 seconds Best Parameters: 186.3335 313.0357 347.5811 0.7214 0.7958 0.8317 148.5960 358.0450 214.9469 S=4.136 Temperature=16.3840 2317 accepted, average S = 41.678, standard dev= 15.3582, best S= 4.136, 3 seconds Best Parameters: 186.3335 313.0357 347.5811 0.7214 0.7958 0.8317 148.5960 358.0450 214.9469 S=4.136 Temperature=13.1072 2026 accepted, average S = 38.467, standard dev= 14.0566, best S= 4.136, 4 seconds Best Parameters: 186.3335 313.0357 347.5811 0.7214 0.7958 0.8317 148.5960 358.0450 214.9469 S=4.136 Temperature=10.4858 1942 accepted, average S = 35.692, standard dev= 12.1103, best S= 4.136, 3 seconds Best Parameters: 186.3335 313.0357 347.5811 0.7214 0.7958 0.8317 148.5960 358.0450 214.9469 S=4.136 Temperature=8.3886 1703 accepted, average S = 32.336, standard dev= 11.9705, best S= 3.962, 3 seconds Best Parameters: 53.2513 80.6561 328.8625 0.8319 0.4735 0.2852 54.0796 330.9073 170.1395 S=3.962 Temperature=6.7109 1484 accepted, average S = 28.008, standard dev= 10.0338, best S= 3.962, 4 seconds Best Parameters: 53.2513 80.6561 328.8625 0.8319 0.4735 0.2852 54.0796 330.9073 170.1395 S=3.962 Temperature=5.3687 1358 accepted, average S = 25.702, standard dev= 10.2356, best S= 3.466, 3 seconds Best Parameters: 46.3091 79.5442 327.1130 0.8238 0.9852 0.7736 55.8867 8.8894 140.8839 S=3.466 Temperature=4.2950 1133 accepted, average S = 21.154, standard dev= 8.9979, best S= 2.305, 4 seconds Best Parameters: 47.0805 78.6628 326.9689 0.8214 0.9814 0.7746 56.6204 7.9020 141.1903 S=2.305 Temperature=3.4360 979 accepted, average S = 17.074, standard dev= 6.8813, best S= 1.837, 3 seconds Best Parameters: 47.5062 84.9133 326.9687 0.8292 0.9935 0.7604 58.5046 205.7912 356.2755 S=1.837 Temperature=2.7488 944 accepted, average S = 17.038, standard dev= 7.4480, best S= 1.786, 3 seconds Best Parameters: 47.5801 84.8699 326.9785 0.8291 0.9933 0.7605 58.4950 205.8355 356.2264 S=1.786 Temperature=2.1990 788 accepted, average S = 10.582, standard dev= 4.7742, best S= 1.348, 4 seconds Best Parameters: 47.6437 84.6984 324.3493 0.8306 0.0038 0.7625 59.7734 17.8863 356.2534 S=1.348 Temperature=1.7592 783 accepted, average S = 8.669, standard dev= 3.6537, best S= 1.348, 3 seconds Best Parameters: 47.6437 84.6984 324.3493 0.8306 0.0038 0.7625 59.7734 17.8863 356.2534 S=1.348 Temperature=1.4074 676 accepted, average S = 6.841, standard dev= 3.3490, best S= 0.805, 3 seconds Best Parameters: 45.8057 82.3299 324.7888 0.8209 0.0122 0.7586 58.8300 194.7716 351.5526 S=0.805 Temperature=1.1259 617 accepted, average S = 4.455, standard dev= 2.0172, best S= 0.805, 4 seconds Best Parameters: 45.8057 82.3299 324.7888 0.8209 0.0122 0.7586 58.8300 194.7716 351.5526 S=0.805 Temperature=0.9007 550 accepted, average S = 3.974, standard dev= 1.6550, best S= 0.805, 3 seconds Best Parameters: 45.8057 82.3299 324.7888 0.8209 0.0122 0.7586 58.8300 194.7716 351.5526 S=0.805 Temperature=0.7206 508 accepted, average S = 3.005, standard dev= 1.2768, best S= 0.762, 3 seconds Best Parameters: 45.0673 80.5064 315.6987 0.8335 0.5284 0.7651 63.9792 17.1237 349.3397 S=0.762 Temperature=0.5765 471 accepted, average S = 2.491, standard dev= 0.9144, best S= 0.762, 4 seconds Best Parameters: 45.0673 80.5064 315.6987 0.8335 0.5284 0.7651 63.9792 17.1237 349.3397 S=0.762 Temperature=0.4612 426 accepted, average S = 2.134, standard dev= 0.8901, best S= 0.663, 3 seconds Best Parameters: 45.0171 80.9551 319.1258 0.3280 0.5182 0.2626 63.2765 15.3641 344.4319 S=0.663 Temperature=0.3689 381 accepted, average S = 2.095, standard dev= 0.8034, best S= 0.663, 4 seconds Best Parameters: 45.0171 80.9551 319.1258 0.3280 0.5182 0.2626 63.2765 15.3641 344.4319 S=0.663 Temperature=0.2951 330 accepted, average S = 1.542, standard dev= 0.5476, best S= 0.621, 3 seconds Best Parameters: 44.9299 81.0171 318.9524 0.3282 0.5187 0.2612 63.1082 15.5839 344.6545 S=0.621 Temperature=0.2361 334 accepted, average S = 1.648, standard dev= 0.4657, best S= 0.621, 3 seconds Best Parameters: 44.9299 81.0171 318.9524 0.3282 0.5187 0.2612 63.1082 15.5839 344.6545 S=0.621 Temperature=0.1889 309 accepted, average S = 1.306, standard dev= 0.3566, best S= 0.598, 4 seconds Best Parameters: 45.0342 81.0783 318.0200 0.3284 0.5187 0.2615 63.1622 15.5179 344.6543 S=0.598 Temperature=0.1511 255 accepted, average S = 1.300, standard dev= 0.4271, best S= 0.598, 3 seconds Best Parameters: 45.0342 81.0783 318.0200 0.3284 0.5187 0.2615 63.1622 15.5179 344.6543 S=0.598 Temperature=0.1209 245 accepted, average S = 0.967, standard dev= 0.2063, best S= 0.598, 3 seconds Best Parameters: 45.3333 80.6661 318.4687 0.3265 0.5136 0.2609 63.2888 14.5245 167.5772 S=0.598 Temperature=0.0967 229 accepted, average S = 0.784, standard dev= 0.0983, best S= 0.590, 4 seconds Best Parameters: 45.4912 80.4531 318.4591 0.3247 0.5162 0.2601 62.8818 14.4478 169.1762 S=0.590 Temperature=0.0774 226 accepted, average S = 0.779, standard dev= 0.0830, best S= 0.590, 3 seconds Best Parameters: 45.4912 80.4531 318.4591 0.3247 0.5162 0.2601 62.8818 14.4478 169.1762 S=0.590 Temperature=0.0619 190 accepted, average S = 0.796, standard dev= 0.0996, best S= 0.584, 4 seconds Best Parameters: 45.3425 80.2382 318.5014 0.3246 0.5160 0.2599 62.9218 14.6592 169.2906 S=0.584 Temperature=0.0495 190 accepted, average S = 0.722, standard dev= 0.0760, best S= 0.584, 3 seconds Best Parameters: 45.3425 80.2382 318.5014 0.3246 0.5160 0.2599 62.9218 14.6592 169.2906 S=0.584 Temperature=0.0396 184 accepted, average S = 0.668, standard dev= 0.0509, best S= 0.573, 3 seconds Best Parameters: 44.4715 79.2836 315.4117 0.8275 0.5181 0.2623 65.4087 14.9382 166.6700 S=0.573 Temperature=0.0317 179 accepted, average S = 0.673, standard dev= 0.0510, best S= 0.570, 4 seconds Best Parameters: 44.3521 79.1793 315.3810 0.8275 0.5187 0.2604 65.3533 14.7380 166.6188 S=0.570 Temperature=0.0254 147 accepted, average S = 0.603, standard dev= 0.0237, best S= 0.558, 3 seconds Best Parameters: 42.6563 79.2981 316.9427 0.8273 0.0191 0.7587 66.0239 9.4670 346.7702 S=0.558 Temperature=0.0203 132 accepted, average S = 0.593, standard dev= 0.0199, best S= 0.553, 3 seconds Best Parameters: 43.0308 79.6669 316.7574 0.8272 0.0221 0.7581 65.2287 8.7770 346.4072 S=0.553 Temperature=0.0162 122 accepted, average S = 0.590, standard dev= 0.0277, best S= 0.550, 4 seconds Best Parameters: 43.1964 79.6983 316.6756 0.8260 0.0217 0.7586 65.3194 10.8223 346.5932 S=0.550 Temperature=0.0130 107 accepted, average S = 0.589, standard dev= 0.0182, best S= 0.550, 3 seconds Best Parameters: 43.1964 79.6983 316.6756 0.8260 0.0217 0.7586 65.3194 10.8223 346.5932 S=0.550 Temperature=0.0104 97 accepted, average S = 0.596, standard dev= 0.0292, best S= 0.550, 4 seconds Best Parameters: 43.1964 79.6983 316.6756 0.8260 0.0217 0.7586 65.3194 10.8223 346.5932 S=0.550 Temperature=0.0083 118 accepted, average S = 0.580, standard dev= 0.0131, best S= 0.550, 3 seconds Best Parameters: 43.1964 79.6983 316.6756 0.8260 0.0217 0.7586 65.3194 10.8223 346.5932 S=0.550 Temperature=0.0066 89 accepted, average S = 0.570, standard dev= 0.0110, best S= 0.550, 3 seconds Best Parameters: 43.1964 79.6983 316.6756 0.8260 0.0217 0.7586 65.3194 10.8223 346.5932 S=0.550 Temperature=0.0053 91 accepted, average S = 0.565, standard dev= 0.0076, best S= 0.549, 4 seconds Best Parameters: 43.9112 79.8502 317.5532 0.8247 0.0214 0.7573 63.9873 10.9413 347.1996 S=0.549 Temperature=0.0043 90 accepted, average S = 0.566, standard dev= 0.0096, best S= 0.548, 3 seconds Best Parameters: 43.9111 79.8499 317.5532 0.8247 0.0214 0.7573 63.9872 10.9413 347.1999 S=0.548 Temperature=0.0034 87 accepted, average S = 0.555, standard dev= 0.0044, best S= 0.548, 3 seconds Best Parameters: 43.9016 80.0507 317.6088 0.8247 0.0223 0.7571 63.8946 10.8416 346.3920 S=0.548 Temperature=0.0027 76 accepted, average S = 0.555, standard dev= 0.0039, best S= 0.547, 4 seconds Best Parameters: 43.8280 79.8883 317.7167 0.8239 0.0214 0.7572 64.0212 190.5111 346.0245 S=0.547 Temperature=0.0022 41 accepted, average S = 0.553, standard dev= 0.0033, best S= 0.547, 3 seconds Best Parameters: 43.7170 79.6701 317.7419 0.8245 0.0212 0.7574 63.9602 190.4725 345.9228 S=0.547 Temperature=0.0017 55 accepted, average S = 0.550, standard dev= 0.0025, best S= 0.547, 3 seconds Best Parameters: 43.9558 79.7573 317.6262 0.8255 0.0209 0.7577 63.7836 189.5280 166.8306 S=0.547 Temperature=0.0014 42 accepted, average S = 0.552, standard dev= 0.0039, best S= 0.546, 4 seconds Best Parameters: 43.9722 79.7685 317.6155 0.8255 0.0208 0.7577 63.7799 189.5214 166.8100 S=0.546 Temperature=0.0011 29 accepted, average S = 0.549, standard dev= 0.0018, best S= 0.545, 3 seconds Best Parameters: 44.0682 79.7105 317.5585 0.8251 0.0206 0.7577 63.7684 10.8644 345.6719 S=0.545 ------------------------------------------------------------------------------- This run Best Parameters: 44.0682 79.7105 317.5585 0.8251 0.0206 0.7577 63.7684 10.8644 345.6719 S=0.545 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 44.0682 79.7105 317.5585 0.8251 0.0206 0.7577 63.7684 10.8644 345.6719 S=0.545 h k l 2theta Iobs. Icalc. Icalc-Iobs Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) --------------------------------------------------------------------------------------------------- 0 0 1 3.529 | 0.1 1.4 1.3 | 939.437 0.000 0.000 0.000 0.000 2 0 -1 6.026 | 2.0 0.4 -1.6 | 117.430 0.000 0.000 0.000 0.000 1 1 0 6.268 | 3.9 2.9 -1.0 | 104.382 0.000 0.000 0.000 0.000 2 0 0 6.375 | 1.8 4.8 3.0 | 104.382 0.000 0.000 0.000 0.000 0 1 1 6.450 | 26.9 29.6 2.7 | 104.382 0.000 0.000 0.000 0.000 1 1 -1 6.585 | 127.7 126.0 -1.7 | 104.382 0.000 0.000 0.000 0.000 0 0 2 7.062 | 8.7 4.2 -4.5 | 93.944 0.000 0.000 0.000 0.000 2 0 -2 7.546 | 4.0 3.1 -0.9 | 93.944 0.000 0.000 0.000 0.000 1 1 1 7.758 | 2.5 0.4 -2.1 | 85.403 0.000 0.000 0.000 0.000 2 1 -1 8.092 | 18.5 13.0 -5.5 | 85.403 0.000 0.000 0.000 0.000 2 1 0 8.356 | 14.8 10.5 -4.3 | 85.403 34.447 0.000 0.000 0.000 2 0 1 8.363 | 26.3 19.7 -6.6 | 85.403 0.000 0.000 0.000 0.000 1 1 -2 8.510 | 1.3 0.1 -1.2 | 85.403 0.000 0.000 0.000 0.000 0 1 2 8.892 | 20.3 15.6 -4.7 | 78.286 0.000 0.000 0.000 0.000 2 1 -2 9.282 | 148.1 149.4 1.3 | 78.286 0.000 0.000 0.000 0.000 2 1 1 9.959 | 25.2 34.9 9.7 | 78.286 0.000 0.000 0.000 0.000 2 0 -3 10.129 | 0.2 2.1 1.9 | 78.286 0.000 0.000 0.000 0.000 1 1 2 10.301 | 2.4 2.9 0.5 | 78.286 0.000 0.000 0.000 0.000 3 1 -1 10.394 | 10.7 8.1 -2.6 | 72.264 0.000 0.000 0.000 0.000 0 0 3 10.601 | 1.7 0.1 -1.6 | 72.264 0.000 0.000 0.000 0.000 0 2 0 10.806 | 24.6 24.9 0.3 | 72.264 0.000 0.000 0.000 0.000 3 1 -2 10.968 | 2.5 1.7 -0.8 | 72.264 0.453 0.000 0.000 0.000 3 1 0 10.992 | 12.9 12.6 -0.3 | 72.264 0.000 0.000 0.000 0.000 2 0 2 11.151 | 1.6 4.3 2.7 | 72.264 0.000 0.000 0.000 0.000 1 1 -3 11.250 | 2.9 5.3 2.4 | 72.264 3.583 0.000 0.000 0.000 1 2 0 11.268 | 24.8 28.8 4.0 | 72.264 0.000 0.000 0.000 0.000 0 2 1 11.371 | 1.0 1.2 0.2 | 72.264 0.000 0.000 0.000 0.000 1 2 -1 11.448 | 29.6 28.3 -1.3 | 72.264 0.000 0.000 0.000 0.000 2 1 -3 11.484 | 3.9 5.2 1.3 | 72.264 0.000 0.000 0.000 0.000 0 1 3 11.903 | 33.3 2.8 -30.5 | 72.264 41.624 0.000 0.000 0.000 4 0 -1 11.908 | 64.0 86.2 22.2 | 72.264 0.000 0.000 0.000 0.000 4 0 -2 12.068 | 20.6 23.2 2.6 | 72.264 0.000 0.000 0.000 0.000 1 2 1 12.164 | 1.3 2.1 0.8 | 72.264 0.000 0.000 0.000 0.000 2 2 -1 12.381 | 25.1 29.7 4.6 | 72.264 8.069 0.000 0.000 0.000 2 1 2 12.396 | 4.6 5.9 1.3 | 72.264 0.000 0.000 0.000 0.000 2 2 0 12.556 | 6.9 7.2 0.3 | 72.264 51.099 0.000 0.000 0.000 3 1 -3 12.556 | 8.1 11.8 3.7 | 72.264 0.000 0.000 0.000 0.000 3 1 1 12.598 | 6.5 10.3 3.8 | 72.264 0.000 0.000 0.000 0.000 1 2 -2 12.659 | 42.7 44.6 1.9 | 72.264 0.000 0.000 0.000 0.000 4 0 0 12.770 | 37.4 35.7 -1.7 | 72.264 0.000 0.000 0.000 0.000 Pattern S = 0.545 An input file for the program FULLPROF, called vi.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