Program: UNSCRAM Last update: 06/01/92 Authors: S.Zurek, M.Z.Papiz, I.J.Clifton Enter root name for .ge1/.ge2 files: pf_unsc Options available on loading film factors:- 1 - AL150 2 - AL200 3 - enter any other .VC file 4 - define your own parameters Enter option [1]: 3 Name of Victoreen coeffs file (default ext=.vc): pf_unsc.vc Victoreen coeffs file is pf_unsc.vc input ge file is pf_unsc Cell Parameters: a b c alpha beta gamma =============== 12.7 19.9 21.5 90.0 92.2 90.0 Wavelength range 0.25 2.50 Enter Itop for intensity range [9000.0]: Enter Ibot for intensity range [100.0]: Enter number of SD`s before cut-off [5.0]: Use box (1) or profile fitted (2) intensities [2]: Do you want to suppress output to terminal (y/n) [y]: How many spots do you want to output on log file [20]: 10 ---------------------------------------------------------------------------------------------------------------------------------- Spot 1671 X = 6.753 Y = -29.84 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas 357.000 272.000 186.000 122.000 111.000 -67.0000 17.0000 17.0000 15.0000 13.0000 13.0000 11.0000 h k l lambda 5 0 -3 1.115 10 0 -6 0.5577 Transmission Factor Matrix 1.00000 1.00000 0.670137 0.883110 0.329435 0.693864 0.163332 0.538801 0.823640E-01 0.426258 Wavelength, Unscrambled intensities on A..F films, and sigma 1.115, 154.047 103.233 50.7486 25.1608 12.6879 5.61805 sigma= 32.4041 21.7152 10.6751 5.29262 2.66893 1.18177 0.558, 197.609 174.511 137.114 106.472 84.2325 65.7527 sigma= 23.2184 20.5044 16.1104 12.5101 9.89703 7.72573 Deltas= -5.34380 5.74330 1.86255 9.63280 -14.0796 -9999.00 W. Del= -0.754075E-02 0.104472E-01 0.498191E-02 0.379793E-01 -0.677163E-01 -9999.00 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1674 X = 1.675 Y = -32.36 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 993.000 459.000 209.000 -9999.00 -9999.00 -9999.00 22.0000 17.0000 15.0000 h k l lambda 5 -1 -2 1.195 10 -2 -4 0.5974 Transmission Factor Matrix 0.104559 0.463328 0.445489E-01 0.346179 0.161414E-01 0.254381 Wavelength, Unscrambled intensities on A..F films, and sigma 1.195, 8195.94 4977.04 2054.30 856.959 365.120 132.294 sigma= 452.578 274.831 113.438 47.3210 20.1618 7.30522 0.597, 287.490 246.299 182.458 133.202 99.5229 73.1321 sigma= 73.9760 63.3769 46.9495 34.2751 25.6089 18.8181 Deltas= -9999.00 -9999.00 -9999.00 -2.83907 5.64317 -3.57425 W. Del= -9999.00 -9999.00 -9999.00 -0.143159E-02 0.610968E-02 -0.862458E-02 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1676 X = -4.038 Y = -32.91 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 1329.00 520.000 178.000 -9999.00 -9999.00 -9999.00 25.0000 17.0000 13.0000 h k l lambda 5 -2 -1 1.209 10 -4 -2 0.6045 Transmission Factor Matrix 0.953282E-01 0.448768 0.392221E-01 0.331269 0.136329E-01 0.240332 Wavelength, Unscrambled intensities on A..F films, and sigma 1.209, 14305.4 8511.46 3388.18 1363.70 561.086 195.023 sigma= 495.854 295.026 117.442 47.2689 19.4485 6.75992 0.604, -92.1910 -78.4770 -57.4162 -41.3724 -30.5400 -22.1565 sigma= 70.2726 59.8191 43.7655 31.5361 23.2791 16.8888 Deltas= -9999.00 -9999.00 -9999.00 -6.66833 10.5464 -5.13337 W. Del= -9999.00 -9999.00 -9999.00 -0.251509E-02 0.100390E-01 -0.146305E-01 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1677 X = -7.453 Y = -19.59 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 1400.00 850.000 475.000 -9999.00 -9999.00 -9999.00 26.0000 22.0000 18.0000 h k l lambda 5 -3 1 0.7729 10 -6 2 0.3865 Transmission Factor Matrix 0.211022 0.543196 0.117039 0.437461 0.627647E-01 0.344982 Wavelength, Unscrambled intensities on A..F films, and sigma 0.773, 5756.53 4210.61 2295.30 1214.75 673.736 361.307 sigma= 339.106 248.039 135.212 71.5588 39.6885 21.2839 0.387, 357.927 309.865 245.753 194.425 156.579 123.478 sigma= 100.977 87.4184 69.3311 54.8506 44.1737 34.8354 Deltas= -9999.00 -9999.00 -9999.00 9.17805 -19.6845 9.78478 W. Del= -9999.00 -9999.00 -9999.00 0.326717E-02 -0.117148E-01 0.101948E-01 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1678 X = -9.349 Y = -31.47 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 -9999.00 1027.00 400.000 -9999.00 -9999.00 -9999.00 -9999.00 23.0000 17.0000 h k l lambda 5 -3 0 1.158 10 -6 0 0.5791 Transmission Factor Matrix 0.584859E-01 0.379437 0.231595E-01 0.286349 Wavelength, Unscrambled intensities on A..F films, and sigma 1.158, 17878.0 11340.8 5057.79 2277.60 1045.61 414.045 sigma= 1158.15 734.666 327.647 147.544 67.7353 26.8221 0.579, -49.0503 -42.5883 -32.3786 -24.2897 -18.6115 -14.0455 sigma= 141.706 123.037 93.5415 70.1729 53.7685 40.5774 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 -0.102615E-02 -0.750542E-03 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 -0.499588E-06 -0.938178E-06 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1679 X = -9.778 Y = -45.81 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas 1846.00 1149.00 550.000 228.000 -92.0000 -9999.00 31.0000 25.0000 19.0000 14.0000 13.0000 -9999.00 h k l lambda 5 -3 -1 1.521 10 -6 -2 0.7607 Transmission Factor Matrix 1.00000 1.00000 0.318215 0.700818 0.417373E-01 0.351604 0.560910E-02 0.170569 Wavelength, Unscrambled intensities on A..F films, and sigma 1.521, 390.066 124.125 16.2803 2.18792 0.308655 0.300173E-01 sigma= 56.8783 18.0995 2.37394 0.319036 0.450072E-01 0.437704E-02 0.761, 1458.83 1022.38 512.931 248.831 127.317 62.6982 sigma= 41.0595 28.7752 14.4367 7.00347 3.58341 1.76467 Deltas= 2.89856 -2.49933 -20.7884 23.0192 -9999.00 -9999.00 W. Del= 0.784476E-03 -0.108879E-02 -0.192626E-01 0.480548E-01 -9999.00 -9999.00 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1682 X = 17.76 Y = -24.44 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 -9999.00 1687.00 798.000 -9999.00 -9999.00 -9999.00 -9999.00 28.0000 21.0000 h k l lambda 4 2 -5 1.146 8 4 -10 0.5731 Transmission Factor Matrix 0.669556E-01 0.397365 0.277096E-01 0.303927 Wavelength, Unscrambled intensities on A..F films, and sigma 1.146, 20947.9 13579.4 6293.67 2943.92 1402.58 580.456 sigma= 1276.24 827.325 383.441 179.358 85.4516 35.3642 0.573, 715.773 625.672 481.931 366.519 284.423 217.543 sigma= 171.963 150.316 115.783 88.0553 68.3319 52.2641 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 -0.164795E-02 -0.656128E-03 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 -0.488426E-06 -0.411108E-06 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1684 X = 26.40 Y = 40.26 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 1928.00 787.000 285.000 -97.0000 -9999.00 -9999.00 30.0000 21.0000 16.0000 13.0000 h k l lambda -4 1 -5 1.631 -8 2 -10 0.8155 Transmission Factor Matrix 0.191174E-01 0.272264 0.156870E-02 0.110656 0.136742E-03 0.480570E-01 Wavelength, Unscrambled intensities on A..F films, and sigma 1.631, 5386.23 1293.50 102.971 8.44937 0.736526 0.403922E-01 sigma= 3354.82 805.659 64.1354 5.26269 0.458745 0.251583E-01 0.816, 6721.00 4317.82 1829.89 743.719 322.991 133.750 sigma= 197.210 126.695 53.6932 21.8225 9.47733 3.92453 Deltas= -9999.00 -9999.00 4.85815 -34.8320 38.7278 -9999.00 W. Del= -9999.00 -9999.00 0.125831E-02 -0.226304E-01 0.636209E-01 -9999.00 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1685 X = 17.43 Y = 31.51 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 -9999.00 731.000 141.000 -9999.00 -9999.00 -9999.00 -9999.00 21.0000 14.0000 h k l lambda -4 1 -4 1.403 -8 2 -8 0.7014 Transmission Factor Matrix 0.572522E-02 0.171961 0.106204E-02 0.103122 Wavelength, Unscrambled intensities on A..F films, and sigma 1.403, 125404. 54805.7 12620.7 2957.85 717.966 133.184 sigma= 7941.11 3470.53 799.193 187.303 45.4646 8.43375 0.701, 75.7961 58.6395 35.6407 21.1427 13.0340 7.81625 sigma= 204.033 157.850 95.9400 56.9133 35.0857 21.0403 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 0.333786E-04 -0.600815E-04 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 0.228308E-07 -0.213055E-06 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1689 X = -0.9013 Y = -26.63 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas -9999.00 -9999.00 -9999.00 -9999.00 1036.00 423.000 -9999.00 -9999.00 -9999.00 -9999.00 23.0000 18.0000 h k l lambda 4 -1 -1 1.274 8 -2 -2 0.6371 Transmission Factor Matrix 0.264393E-01 0.289387 0.808009E-02 0.201865 Wavelength, Unscrambled intensities on A..F films, and sigma 1.274, 28917.7 16151.3 5747.17 2070.50 764.565 233.658 sigma= 2326.80 1299.58 462.433 166.598 61.5190 18.8007 0.637, 937.966 782.859 551.281 381.626 271.435 189.342 sigma= 170.365 142.193 100.131 69.3157 49.3016 34.3907 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 0.427246E-03 -0.610352E-04 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 0.206200E-06 -0.721456E-07 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- Spot 1692 X = -15.21 Y = -16.81 Multiplicity = 2 Nodal flag = 1 Observed intensities on A..F films, and sigmas 547.000 446.000 262.000 143.000 112.000 -77.0000 21.0000 19.0000 16.0000 14.0000 13.0000 12.0000 h k l lambda 4 -5 3 0.8222 8 -10 6 0.4111 Transmission Factor Matrix 1.00000 1.00000 0.683974 0.839405 0.327333 0.633494 0.151125 0.476663 0.738592E-01 0.366493 Wavelength, Unscrambled intensities on A..F films, and sigma 0.822, 340.964 233.211 111.609 51.5282 25.1833 11.8149 sigma= 39.4196 26.9619 12.9033 5.95729 2.91150 1.36594 0.411, 225.406 189.206 142.793 107.443 82.6095 61.9161 sigma= 28.7959 24.1714 18.2420 13.7260 10.5535 7.90989 Deltas= 19.3696 -23.5830 -7.59831 15.9708 -4.20716 -9999.00 W. Del= 0.173973E-01 -0.271564E-01 -0.147140E-01 0.528887E-01 -0.191415E-01 -9999.00 .................................................................................................................................. Reached the end of file Enter index for pairing up, h, k or l [h]: Enter wavelength mismatch limit [0.05]: Enter R-factor rejection threshold [20.0]: Output the pairs for the analysis to the log file (y/n) [n]: A total of 25 pairs. Multiplicity = 2 ----------------- Film 1 R-symms on intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 0 1 0 0 1 0 1 0 0 0 1 -1.0 1.3 -1.0 -1.0 1.7 -1.0 9.4 -1.0 -1.0 -1.0 12.5 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 0 1 1 1 1 0 0 0 0 0 0 0 -1.0 1.3 9.4 12.5 1.7 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 0 0 0 0 0 0 0 1 3 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.5 5.5 Overall R-symm = 11.7 Film 2 R-symms on intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 0 1 0 1 0 1 0 0 0 0 1 -1.0 1.8 -1.0 0.2 -1.0 10.4 -1.0 -1.0 -1.0 -1.0 12.5 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 0 1 1 1 1 0 0 0 0 0 0 0 -1.0 1.8 10.4 12.5 0.2 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 0 0 0 0 0 0 0 1 3 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.5 5.9 Overall R-symm = 11.5 Film 3 R-symms on intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 0 2 0 1 0 0 0 0 0 0 1 -1.0 4.1 -1.0 12.4 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.4 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 0 1 1 1 1 0 0 0 0 0 0 0 -1.0 6.6 12.4 12.4 2.4 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 0 0 0 0 0 0 0 1 3 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.4 8.7 Overall R-symm = 11.6 Film 4 R-symms on intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 2 0 1 0 0 0 0 0 1 0 0 8.0 -1.0 14.5 -1.0 -1.0 -1.0 -1.0 -1.0 12.3 -1.0 -1.0 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 0 1 1 1 1 0 0 0 0 0 0 0 -1.0 11.5 14.5 12.3 4.9 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 0 0 0 0 0 0 0 1 3 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.3 11.7 Overall R-symm = 12.1 Film 5 R-symms on intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 2 1 0 1 0 0 0 0 0 0 0 12.1 16.5 -1.0 12.2 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 0 1 1 1 1 0 0 0 0 0 0 0 -1.0 16.0 16.5 12.2 7.4 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 0 0 0 0 0 0 0 1 3 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.2 14.6 Overall R-symm = 13.3 Film 6 R-symms on intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 1 2 0 0 0 0 0 0 0 0 0 10.4 15.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 0 0 1 1 1 0 0 0 0 0 0 0 -1.0 -1.0 18.5 12.1 10.4 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 0 0 0 0 0 0 0 1 2 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 12.1 16.9 Overall R-symm = 14.6 Overall R-symm across pack = 11.7 For the PACK 200 400 600 800 1000 1200 1400 1600 1800 2000 >2000 0 2 3 0 3 3 2 3 4 3 2 -1.0 12.1 5.9 -1.0 10.2 8.7 6.4 10.3 11.0 10.9 12.5 R-symms on wavelength <0.3 0.5 0.7 0.9 1.1 1.3 1.5 1.7 1.9 2.1 2.3 >2.3 2 3 1 3 5 2 1 2 1 1 2 1 12.1 12.2 9.4 12.5 10.6 11.6 12.5 2.0 12.4 12.4 5.4 14.5 R-symms on dhkl >20 10 7 5 4 3.33 2.9 2.6 <2.6 1 2 1 1 1 1 1 2 3 12.3 9.4 16.5 12.2 7.4 18.5 12.1 12.5 5.5 R-symm distribution across pack 0.0-2.5 2.5-5.0 5.0-7.5 7.5-10 10-12.5 12.5-15 15-17.5 17.5-20 >20 5 1 2 1 9 2 2 1 0 Multiplicity = 3 ----------------- *** No suitable reflections for film 1 *** *** No suitable reflections for film 2 *** *** No suitable reflections for film 3 *** *** No suitable reflections for film 4 *** *** No suitable reflections for film 5 *** *** No suitable reflections for film 6 *** *** No suitable reflections at this multiplicity *** Multiplicity = 4 ----------------- *** No suitable reflections for film 1 *** *** No suitable reflections for film 2 *** *** No suitable reflections for film 3 *** *** No suitable reflections for film 4 *** *** No suitable reflections for film 5 *** *** No suitable reflections for film 6 *** *** No suitable reflections at this multiplicity *** Multiplicity = 5 ----------------- *** No suitable reflections for film 1 *** *** No suitable reflections for film 2 *** *** No suitable reflections for film 3 *** *** No suitable reflections for film 4 *** *** No suitable reflections for film 5 *** *** No suitable reflections for film 6 *** *** No suitable reflections at this multiplicity *** Multiplicity = 6 ----------------- *** No suitable reflections for film 1 *** *** No suitable reflections for film 2 *** *** No suitable reflections for film 3 *** *** No suitable reflections for film 4 *** *** No suitable reflections for film 5 *** *** No suitable reflections for film 6 *** *** No suitable reflections at this multiplicity *** Overall R-symm across pack and all multiplicities = 11.7 Do you want to change some parameters (y/n) [n]: Enter name for output file (default ext=.afout): pf_unsc Writing output to pf_unsc.afout Enter class of spot to output (all,2,3 etc.): all Class = 0 Input scaling factor [100.00]: Do you want to apply a sigma rejection criterion (y/n) [n]: Do you want to apply a minimum intensity rejection criterion (y/n) [n]: Do you want to apply a lambda rejection criterion (y/n) [n]: Total number of output reflections 111 Do you want to output some more reflections (y/n) [n]: