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 87.8 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 0.670096 0.883093 0.329379 0.693826 0.163286 0.538750 0.823325E-01 0.426202 Wavelength, Unscrambled intensities on A..F films, and sigma 1.115, 154.003 103.197 50.7254 25.1466 12.6794 5.61360 sigma= 32.4036 21.7135 10.6731 5.29107 2.66787 1.18115 0.558, 197.653 174.546 137.137 106.486 84.2403 65.7564 sigma= 23.2181 20.5037 16.1093 12.5087 9.89560 7.72431 Deltas= -5.34370 5.74315 1.86238 9.63237 -14.0802 -9999.00 W. Del= -0.754061E-02 0.104470E-01 0.498146E-02 0.379777E-01 -0.677196E-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 0.104230 0.462831 0.443559E-01 0.345667 0.160487E-01 0.253896 Wavelength, Unscrambled intensities on A..F films, and sigma 1.195, 8211.28 4982.89 2054.18 855.862 364.219 131.780 sigma= 453.839 275.405 113.535 47.3036 20.1304 7.28351 0.597, 290.269 248.626 184.105 134.345 100.336 73.6981 sigma= 74.0275 63.4074 46.9524 34.2622 25.5889 18.7953 Deltas= -9999.00 -9999.00 -9999.00 -2.79289 5.55521 -3.52167 W. Del= -9999.00 -9999.00 -9999.00 -0.140827E-02 0.601503E-02 -0.849663E-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 0.947232E-01 0.447795 0.388795E-01 0.330279 0.134752E-01 0.239406 Wavelength, Unscrambled intensities on A..F films, and sigma 1.209, 14369.3 8537.49 3390.07 1361.10 558.671 193.628 sigma= 498.702 296.303 117.656 47.2386 19.3893 6.72009 0.604, -86.1126 -73.2708 -53.5618 -38.5608 -28.4412 -20.6159 sigma= 70.3779 59.8825 43.7749 31.5149 23.2443 16.8489 Deltas= -9999.00 -9999.00 -9999.00 -6.45634 10.2299 -4.98738 W. Del= -9999.00 -9999.00 -9999.00 -0.243494E-02 0.974067E-02 -0.142086E-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 0.210522 0.542692 0.116657 0.436910 0.625006E-01 0.344423 Wavelength, Unscrambled intensities on A..F films, and sigma 0.773, 5759.30 4210.63 2293.19 1212.46 671.862 359.960 sigma= 339.665 248.329 135.245 71.5071 39.6243 21.2293 0.387, 362.524 313.776 248.767 196.739 158.391 124.862 sigma= 100.985 87.4061 69.2968 54.8039 44.1216 34.7817 Deltas= -9999.00 -9999.00 -9999.00 9.20108 -19.7473 9.82125 W. Del= -9999.00 -9999.00 -9999.00 0.327534E-02 -0.117526E-01 0.102324E-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 0.578809E-01 0.378092 0.228423E-01 0.285040 Wavelength, Unscrambled intensities on A..F films, and sigma 1.158, 17998.1 11398.0 5068.27 2275.66 1041.75 411.117 sigma= 1167.80 739.556 328.854 147.656 67.5935 26.6753 0.579, -39.0037 -33.8477 -25.7075 -19.2650 -14.7470 -11.1176 sigma= 141.880 123.124 93.5138 70.0783 53.6437 40.4415 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 -0.764847E-03 -0.276566E-03 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 -0.372370E-06 -0.345707E-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 0.315673 0.699073 0.408188E-01 0.349037 0.540908E-02 0.168467 Wavelength, Unscrambled intensities on A..F films, and sigma 1.521, 375.813 118.634 15.3402 2.03280 0.282865 0.270638E-01 sigma= 56.9934 17.9913 2.32640 0.308282 0.428976E-01 0.410432E-02 0.761, 1472.37 1029.30 513.914 248.047 126.321 61.8996 sigma= 41.2064 28.8063 14.3826 6.94192 3.53527 1.73234 Deltas= 2.18799 -1.06787 -20.7462 22.0796 -9999.00 -9999.00 W. Del= 0.592279E-03 -0.464912E-03 -0.192227E-01 0.461839E-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 0.672473E-01 0.397955 0.278698E-01 0.304510 Wavelength, Unscrambled intensities on A..F films, and sigma 1.146, 20895.9 13555.2 6290.22 2945.91 1405.20 582.366 sigma= 1271.92 825.097 382.881 179.315 85.5332 35.4482 0.573, 708.130 619.125 477.088 362.996 281.804 215.633 sigma= 171.891 150.286 115.808 88.1133 68.4048 52.3424 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 -0.976562E-03 -0.115967E-02 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 -0.289438E-06 -0.726610E-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 0.189385E-01 0.271424 0.154481E-02 0.110079 0.133881E-03 0.477116E-01 Wavelength, Unscrambled intensities on A..F films, and sigma 1.631, 5107.02 1222.30 96.7190 7.88935 0.683733 0.372391E-01 sigma= 3390.68 811.515 64.2142 5.23794 0.453948 0.247240E-01 0.816, 6764.57 4341.24 1836.07 744.634 322.749 133.369 sigma= 198.208 127.202 53.7983 21.8184 9.45682 3.90784 Deltas= -9999.00 -9999.00 4.78418 -34.4763 38.4324 -9999.00 W. Del= -9999.00 -9999.00 0.123917E-02 -0.223941E-01 0.631663E-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 0.567835E-02 0.171480 0.105052E-02 0.102750 Wavelength, Unscrambled intensities on A..F films, and sigma 1.403, 126285. 55117.9 12662.9 2960.90 717.089 132.665 sigma= 8003.57 3493.22 802.539 187.654 45.4471 8.40791 0.701, 81.1226 62.7347 38.0995 22.5825 13.9109 8.33533 sigma= 204.562 158.194 96.0731 56.9449 35.0782 21.0187 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 -0.209808E-04 -0.133514E-04 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 -0.143508E-07 -0.473455E-07 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- 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 0.263247E-01 0.288958 0.803366E-02 0.201478 Wavelength, Unscrambled intensities on A..F films, and sigma 1.274, 29003.6 16188.0 5753.11 2070.11 763.511 233.005 sigma= 2335.70 1303.64 463.305 166.708 61.4865 18.7642 0.637, 943.006 786.894 553.890 383.263 272.489 189.995 sigma= 170.529 142.298 100.163 69.3076 49.2757 34.3579 Deltas= -9999.00 -9999.00 -9999.00 -9999.00 0.122070E-03 0.289917E-03 W. Del= -9999.00 -9999.00 -9999.00 -9999.00 0.589142E-07 0.342691E-06 .................................................................................................................................. ---------------------------------------------------------------------------------------------------------------------------------- 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 0.683374 0.839065 0.326490 0.632827 0.150467 0.475849 0.734162E-01 0.365644 Wavelength, Unscrambled intensities on A..F films, and sigma 0.822, 339.723 232.158 110.916 51.1172 24.9412 11.6808 sigma= 39.4199 26.9386 12.8702 5.93141 2.89406 1.35539 0.411, 226.687 190.205 143.453 107.869 82.8868 62.0826 sigma= 28.7992 24.1644 18.2249 13.7041 10.5303 7.88722 Deltas= 19.4104 -23.6366 -7.63034 15.9859 -4.17201 -9999.00 W. Del= 0.174333E-01 -0.272197E-01 -0.147769E-01 0.529359E-01 -0.189785E-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 0.4 -1.0 -1.0 1.1 -1.0 9.5 -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 0.4 9.5 12.4 1.1 -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 5.2 Overall R-symm = 11.6 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 2.6 -1.0 0.2 -1.0 10.5 -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 2.6 10.5 12.4 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 12.4 6.0 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 4.5 -1.0 12.6 -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 7.4 12.6 12.4 2.6 -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 9.0 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 8.4 -1.0 14.7 -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 12.3 14.7 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 11.9 Overall R-symm = 12.2 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 12.3 16.7 -1.0 12.3 -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 16.7 16.7 12.3 7.1 -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 14.8 Overall R-symm = 13.4 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 9.8 15.2 -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 18.7 12.3 9.8 -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 12.3 16.9 Overall R-symm = 14.7 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 12.0 6.0 -1.0 10.2 9.0 6.4 10.4 11.2 11.1 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 2 3 1 3 5 2 1 2 1 1 2 1 12.3 12.2 9.5 12.4 10.6 11.7 12.4 2.2 12.6 12.4 5.9 14.7 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 9.7 16.7 12.3 7.1 18.7 12.3 12.4 5.2 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 3 3 2 2 8 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.afout 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]: