+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2009src0359 started at 11:06:23 on 02 Apr 2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src0359 in P2(1)/c CELL 0.71073 13.2510 8.7390 17.9308 90.000 110.145 90.000 ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N CL IR UNIT 72 120 8 8 4 V = 1949.37 At vol = 21.2 F(000) = 1052.0 mu = 7.12 mm-1 Max single Patterson vector = 203.3 cell wt = 2150.16 rho = 1.832 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 PATT HKLF 4 h k l F*F Sigma Why Rejected -2.00 0.00 1.00 5.19 0.97 Observed but should be systematically absent -2.00 0.00 1.00 6.01 1.06 Observed but should be systematically absent -3.00 0.00 -1.00 12.55 2.30 Observed but should be systematically absent 3.00 0.00 1.00 7.75 1.71 Observed but should be systematically absent 3.00 0.00 1.00 8.19 1.63 Observed but should be systematically absent 23445 Reflections read, of which 951 rejected Maximum h, k, l and 2-Theta = 17. 11. 23. 55.03 4475 Unique reflections, of which 4083 observed R(int) = 0.0428 R(sigma) = 0.0408 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 9. 34. 80. 125. 159. 188. 143. 180. 248. 343. 486. 710. 1002. N(measured) 9. 34. 81. 125. 159. 190. 145. 182. 249. 351. 508. 760. 1183. N(theory) 15. 34. 81. 125. 159. 190. 145. 182. 249. 351. 508. 760. 1183. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 9923 / 22375 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1440 1227 1043 856 698 558 431 325 241 163 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.916 0.708 0.867 0.848 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2009src0359 in P2(1)/c ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 PATT nv 1 dmin 1.80 resl 0.77 Nsup 128 Zmin 7.00 maxat 8 FMAP code 6 PLAN npeaks 80 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. FMAP and GRID set by program FMAP 6 2 23 GRID -2.500 -1 -2 2.500 1 2 Super-sharp Patterson for 2009src0359 in P2(1)/c Maximum = 999.10, minimum = -107.56 highest memory used = 9215 / 27778 0.0 seconds CPU time Rms Patterson density excluding points close to the origin or an equivalent lattice point is 9.84 X Y Z Weight Peak Sigma Length 1 0.0000 0.0000 0.0000 4. 999. 101.57 0.00 2 0.0000 0.0526 0.5000 2. 418. 42.49 8.98 3 0.5895 0.5000 0.2094 2. 403. 40.94 8.77 4 0.4109 0.4472 0.2905 1. 198. 20.16 7.25 5 0.5022 0.3317 0.2057 1. 63. 6.41 9.07 6 0.4941 0.3831 0.2949 1. 60. 6.07 7.63 7 0.9045 0.1182 0.0822 1. 57. 5.82 2.47 8 0.0921 0.1658 0.4190 1. 56. 5.69 7.33 9 0.3960 0.1947 0.3391 1. 52. 5.30 6.74 10 0.0149 0.3071 0.4505 1. 52. 5.28 8.45 11 0.6036 0.2441 0.1635 1. 50. 5.09 7.17 12 0.9805 0.2654 0.0444 1. 47. 4.77 2.49 13 0.0531 0.0937 0.0173 1. 43. 4.40 1.05 14 0.0000 0.1287 0.0000 2. 41. 4.14 1.12 15 0.0801 0.0000 0.0457 2. 37. 3.76 1.10 16 0.0000 0.5000 0.5000 4. 34. 3.47 9.97 17 0.9369 0.0770 0.0095 1. 34. 3.45 1.13 18 0.9171 0.0000 0.4867 2. 32. 3.24 9.16 19 0.1856 0.0000 0.4177 2. 32. 3.23 7.03 20 0.8629 0.0000 0.4099 2. 31. 3.20 8.16 21 0.9947 0.3434 0.0881 1. 28. 2.87 3.40 22 0.8486 0.0000 0.3176 2. 28. 2.87 6.66 23 0.9463 0.0000 0.4448 2. 27. 2.76 8.25 24 0.0564 0.1450 0.5014 1. 27. 2.74 9.31 25 0.6569 0.0000 0.4902 2. 25. 2.57 11.20 26 0.9648 0.1503 0.4599 1. 25. 2.51 8.52 27 0.0272 0.0000 0.0681 2. 24. 2.47 1.15 28 0.0000 0.1772 0.5000 2. 24. 2.46 9.10 29 0.7584 0.5000 0.2847 2. 24. 2.44 8.16 30 0.8790 0.0932 0.0161 1. 24. 2.44 1.91 31 0.1270 0.0000 0.0922 2. 23. 2.34 1.91 32 0.5455 0.0000 0.0751 2. 23. 2.31 6.61 33 0.0578 0.1818 0.0596 1. 22. 2.28 1.92 34 0.8411 0.0000 0.4499 2. 22. 2.26 9.01 35 0.5495 0.5000 0.3775 2. 22. 2.25 11.33 36 0.0586 0.0000 0.4749 2. 22. 2.25 8.28 37 0.6768 0.4002 0.3106 1. 22. 2.21 8.83 38 0.2728 0.4475 0.3048 1. 21. 2.14 6.68 39 0.3406 0.3507 0.1964 1. 21. 2.11 5.59 40 0.4837 0.5000 0.2690 2. 21. 2.09 7.88 41 0.1373 0.5000 0.2910 2. 20. 2.07 6.56 42 0.7452 0.5000 0.2120 2. 20. 2.07 7.33 43 0.6415 0.3963 0.2321 1. 20. 2.05 8.09 44 0.3389 0.5000 0.2406 2. 20. 2.03 6.67 45 0.7206 0.3989 0.1950 1. 20. 2.03 6.86 46 0.4408 0.5000 0.0423 2. 20. 2.01 7.12 47 0.5840 0.3722 0.1959 1. 20. 2.01 8.16 48 0.5650 0.5000 0.4536 2. 20. 1.99 12.28 49 0.3312 0.5000 0.4993 2. 19. 1.98 9.56 50 0.2565 0.1065 0.0865 1. 19. 1.96 3.35 51 0.0000 0.2660 0.5000 2. 19. 1.96 9.26 52 0.0600 0.1978 0.9973 1. 19. 1.95 1.91 53 0.3557 0.3462 0.3001 1. 19. 1.94 6.55 54 0.2312 0.5000 0.2348 2. 19. 1.91 6.11 55 0.3369 0.5000 0.2999 2. 18. 1.88 7.17 56 0.7387 0.0992 0.4804 1. 18. 1.88 10.37 57 0.5204 0.4277 0.1834 1. 18. 1.85 8.92 58 0.6835 0.5000 0.2276 2. 18. 1.84 8.07 59 0.7443 0.0000 0.2863 2. 18. 1.84 7.06 60 0.5992 0.1552 0.1280 1. 18. 1.84 6.61 61 0.1369 0.0483 0.4915 1. 18. 1.84 8.37 62 0.4613 0.5000 0.1221 2. 18. 1.82 7.21 63 0.2544 0.1488 0.0206 1. 18. 1.82 3.51 64 0.2686 0.5000 0.0947 2. 18. 1.81 5.52 65 0.5841 0.3997 0.2474 1. 17. 1.74 8.89 66 0.2164 0.5000 0.3745 2. 17. 1.74 7.69 67 0.6416 0.3047 0.2679 1. 17. 1.73 8.27 68 0.8969 0.0000 0.0548 2. 17. 1.72 1.94 69 0.1160 0.0928 0.0824 1. 17. 1.71 1.91 70 0.2953 0.4492 0.1884 1. 17. 1.71 5.75 71 0.1442 0.0793 0.0422 1. 16. 1.66 1.93 72 0.8183 0.0647 0.0878 1. 16. 1.66 3.35 73 0.4856 0.5000 0.3252 2. 16. 1.61 8.29 74 0.3494 0.0000 0.4262 2. 16. 1.61 7.45 75 0.5000 0.4584 0.0000 2. 16. 1.60 7.74 76 0.3421 0.0538 0.0110 1. 16. 1.60 4.49 77 0.3573 0.3645 0.2298 1. 16. 1.58 6.01 78 0.1569 0.3656 0.2160 1. 15. 1.57 4.90 79 0.3040 0.1209 0.1662 1. 15. 1.56 4.24 80 0.2820 0.3817 0.0443 1. 15. 1.55 4.87 Vectors selected for Patterson superposition: Vector X Y Z Weight Peak Length 1 0.0000 0.0526 0.5000 2. 418. 8.98 FMAP and GRID set by program FMAP 6 1 64 GRID -1.639 -2 -1 1.639 2 1 Patterson vector superposition minimum function for 2009src0359 in P2(1)/c Patt. sup. on vector 1 0.0000 0.0526 0.5000 Height 418. Length 8.98 Maximum = 395.64, minimum = -132.95 highest memory used = 12400 /104086 0.1 seconds CPU time 128 Superposition peaks employed, maximum height 101.5 and minimum height 2.8 on atomic number scale Heavy-Atom Location for 2009src0359 in P2(1)/c 4083 reflections used for structure factor sums Solution 1 CFOM = 75.55 PATFOM = 99.9 Corr. Coeff. = 87.0 SYMFOM = 99.9 Shift to be added to superposition coordinates: 0.2947 0.7500 0.6055 Name At.No. x y z s.o.f. Minimum distances / PATSMF (self first) IR1 82.3 0.2947 0.7770 0.8558 1.0000 7.22 221.2 CL2 23.7 0.2005 0.8920 0.9369 1.0000 6.72 2.44 5.7 63.6 CL3 23.7 0.1158 0.7221 0.9335 1.0000 5.93 3.17 1.85 10.8 16.8 0.0 CL4 20.2 0.3113 1.0347 0.8095 1.0000 6.97 2.44 3.35 4.80 2.4 54.9 9.4 0.0 CL5 14.3 0.3061 0.4318 0.7735 1.0000 7.01 3.38 5.43 5.10 3.53 0.0 21.1 0.7 1.2 2.6 CL6 13.4 0.2112 0.6061 0.8531 1.0000 7.06 1.85 2.94 2.44 4.14 2.68 0.0 9.6 0.0 6.7 0.0 1.4 CL7 12.9 0.0385 0.6275 0.8360 1.0000 5.24 3.54 3.25 1.89 4.54 4.41 2.21 0.0 17.8 2.7 1.7 1.3 0.1 0.0 CL8 12.7 0.3579 0.5858 0.8474 1.0000 5.67 1.90 4.05 4.18 3.99 1.85 1.99 4.18 0.0 15.7 0.3 1.9 0.0 0.0 0.0 0.1 Maximum memory for Patterson interpretation = 2580 / 788 0.2 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src0359 finished at 11:06:24 Total CPU time: 0.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++