+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0886 started at 17:14:41 on 22 Sep 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0886 in P-1 CELL 0.71073 12.1766 14.4577 15.1547 76.818 79.622 73.510 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O F P CL AU UNIT 90 56 2 12 4 8 4 V = 2471.67 At vol = 20.6 F(000) = 1232.0 mu = 6.26 mm-1 Max single Patterson vector = 191.4 cell wt = 2592.69 rho = 1.742 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 PATT HKLF 4 50455 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 15. 18. 19. 55.35 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 10 15 1 13.17 4.82 42.45 11394 Unique reflections, of which 10382 observed R(int) = 0.0377 R(sigma) = 0.0320 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) 26. 81. 208. 315. 414. 473. 352. 464. 623. 860. 1246. 1750. 2549. N(measured) 26. 81. 208. 319. 415. 475. 355. 468. 632. 889. 1303. 1913. 2998. N(theory) 41. 81. 208. 319. 415. 475. 355. 468. 632. 889. 1303. 1913. 2999. 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 = 23069 / 56970 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 3583 3169 2752 2348 1942 1583 1304 985 722 507 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.931 0.916 0.904 0.917 0.5 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0886 in P-1 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 163 Zmin 7.00 maxat 12 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 3 37 GRID -1.471 -2 -2 1.471 2 2 Super-sharp Patterson for 2008src0886 in P-1 Maximum = 999.10, minimum = -89.98 highest memory used = 9213 / 33376 0.1 seconds CPU time Rms Patterson density excluding points close to the origin or an equivalent lattice point is 7.43 X Y Z Weight Peak Sigma Length 1 0.0000 0.0000 0.0000 2. 999. 134.47 0.00 2 0.5760 0.6411 0.4753 1. 405. 54.54 9.50 3 0.9317 0.8121 0.0450 1. 377. 50.69 2.96 4 0.4973 0.5452 0.4773 1. 201. 27.05 10.18 5 0.6436 0.8297 0.4302 1. 196. 26.35 7.48 6 0.6142 0.3775 0.4078 1. 60. 8.12 8.97 7 0.2476 0.4230 0.4773 1. 57. 7.73 11.72 8 0.6825 0.5662 0.3622 1. 57. 7.70 8.65 9 0.9586 0.2617 0.0687 1. 57. 7.60 4.02 10 0.1247 0.7198 0.3551 1. 56. 7.57 6.10 11 0.7477 0.8762 0.9989 1. 56. 7.53 3.97 12 0.8240 0.7685 0.4775 1. 55. 7.39 7.46 13 0.1774 0.9384 0.0456 1. 54. 7.28 2.26 14 0.8868 0.0773 0.1176 1. 54. 7.21 2.34 15 0.3409 0.6387 0.0035 1. 51. 6.81 5.67 16 0.8618 0.1752 0.3224 1. 50. 6.73 5.78 17 0.4496 0.9225 0.1212 1. 49. 6.58 5.81 18 0.3810 0.7333 0.1667 1. 48. 6.51 5.69 19 0.8012 0.9862 0.3728 1. 48. 6.45 5.71 20 0.5608 0.1814 0.2017 1. 48. 6.45 5.88 21 0.2367 0.0034 0.4753 1. 45. 6.03 8.24 22 0.1953 0.9081 0.3091 1. 44. 5.96 5.36 23 0.5399 0.0897 0.1780 1. 44. 5.94 5.69 24 0.6276 0.3765 0.1500 1. 44. 5.90 6.58 25 0.2717 0.4478 0.0536 1. 41. 5.58 8.31 26 0.9397 0.0619 0.0318 1. 41. 5.57 1.13 27 0.4733 0.9002 0.2252 1. 41. 5.54 6.86 28 0.9667 0.0367 0.0574 1. 40. 5.34 1.08 29 0.0228 0.0213 0.0613 1. 39. 5.26 1.14 30 0.9496 0.4643 0.2991 1. 38. 5.18 8.75 31 0.0061 0.9180 0.0155 1. 38. 5.11 1.14 32 0.3016 0.1924 0.4255 1. 38. 5.08 9.24 33 0.0789 0.9427 0.0103 1. 38. 5.07 1.09 34 0.8817 0.2728 0.3459 1. 37. 5.02 6.97 35 0.9656 0.9925 0.0735 1. 36. 4.87 1.11 36 0.0260 0.9426 0.0592 1. 36. 4.87 1.10 37 0.9156 0.0073 0.0483 1. 33. 4.48 1.14 38 0.2142 0.0324 0.0872 1. 33. 4.48 3.31 39 0.0115 0.0995 0.1767 1. 33. 4.39 3.36 40 0.9564 0.9370 0.0306 1. 32. 4.30 1.15 41 0.8994 0.0177 0.0080 1. 31. 4.16 1.17 42 0.0419 0.0625 0.9941 1. 31. 4.15 1.14 43 0.0616 0.0412 0.0098 1. 26. 3.45 1.13 44 0.3991 0.2587 0.3498 1. 25. 3.35 9.71 45 0.9550 0.9038 0.2266 1. 25. 3.32 3.41 46 0.2237 0.7225 0.0456 1. 24. 3.23 4.15 47 0.7014 0.0852 0.0228 1. 24. 3.22 3.47 48 0.7647 0.5225 0.4272 1. 24. 3.19 9.05 49 0.4205 0.8052 0.3412 1. 23. 3.15 7.46 50 0.4648 0.4565 0.2979 1. 23. 3.11 11.83 51 0.9559 0.8799 0.0159 1. 22. 2.94 1.91 52 0.6336 0.5824 0.4456 1. 21. 2.81 9.37 53 0.7805 0.2192 0.2105 1. 21. 2.80 4.91 54 0.4978 0.6998 0.4486 1. 21. 2.79 9.39 55 0.0679 0.5075 0.3877 1. 20. 2.76 8.08 56 0.2053 0.3660 0.1226 1. 20. 2.75 7.17 57 0.8627 0.5553 0.4655 1. 20. 2.75 8.66 58 0.2025 0.6376 0.4774 1. 20. 2.74 8.23 59 0.5835 0.5567 0.4882 1. 20. 2.73 10.24 60 0.4126 0.4019 0.4536 1. 20. 2.73 12.39 61 0.3492 0.6177 0.3878 1. 20. 2.72 8.00 62 0.8731 0.5538 0.4442 1. 20. 2.71 8.45 63 0.6632 0.8327 0.0986 1. 20. 2.69 5.17 64 0.5842 0.6418 0.3994 1. 20. 2.67 8.87 65 0.8557 0.7219 0.1150 1. 20. 2.65 4.69 66 0.5630 0.7212 0.4453 1. 20. 2.65 8.77 67 0.5210 0.0451 0.4502 1. 20. 2.63 8.16 68 0.1393 0.1796 0.1667 1. 20. 2.63 4.80 69 0.0200 0.2392 0.9992 1. 19. 2.60 3.53 70 0.1629 0.8338 0.1394 1. 19. 2.59 3.27 71 0.9189 0.8960 0.0197 1. 19. 2.59 1.96 72 0.0622 0.5874 0.0312 1. 19. 2.58 5.71 73 0.0950 0.1126 0.1317 1. 19. 2.55 3.37 74 0.7217 0.2620 0.4544 1. 19. 2.52 8.33 75 0.8257 0.8641 0.1487 1. 19. 2.51 3.47 76 0.6647 0.6407 0.4387 1. 18. 2.48 8.62 77 0.0830 0.9184 0.4116 1. 18. 2.48 6.29 78 0.0355 0.2221 0.0173 1. 18. 2.48 3.43 79 0.0002 0.8597 0.0369 1. 18. 2.48 1.98 80 0.2128 0.6381 0.0352 1. 18. 2.47 5.09 Vectors selected for Patterson superposition: Vector X Y Z Weight Peak Length 1 0.5760 0.6411 0.4753 1. 405. 9.50 FMAP and GRID set by program FMAP 6 3 37 GRID -1.471 -2 -2 1.471 2 2 Patterson vector superposition minimum function for 2008src0886 in P-1 Patt. sup. on vector 1 0.5760 0.6411 0.4753 Height 405. Length 9.50 Maximum = 411.91, minimum = -93.42 highest memory used = 12678 / 66306 0.1 seconds CPU time 157 Superposition peaks employed, maximum height 105.2 and minimum height 2.8 on atomic number scale Heavy-Atom Location for 2008src0886 in P-1 10382 reflections used for structure factor sums Solution 1 CFOM = 82.13 PATFOM = 99.9 Corr. Coeff. = 90.6 SYMFOM = 99.9 Shift to be added to superposition coordinates: 0.4655 0.4072 0.5230 Name At.No. x y z s.o.f. Minimum distances / PATSMF (self first) AU1 84.4 0.7520 0.7292 0.7614 1.0000 10.19 223.4 AU2 82.7 0.8210 0.9145 0.7155 1.0000 7.50 2.93 219.5 439.5 CL3 22.4 1.0022 0.8528 0.7609 1.0000 9.19 3.94 2.30 1.9 62.5 58.4 CL4 20.3 0.8627 0.6521 0.6471 1.0000 6.76 2.29 4.03 4.52 3.1 62.7 61.1 4.9 CL5 18.5 0.6296 1.0048 0.4056 1.0000 3.87 5.70 5.35 5.43 5.87 2.7 55.6 53.9 9.5 8.3 CL6 17.7 0.5191 0.7233 0.2872 1.0000 8.07 8.21 5.68 9.42 7.18 5.38 3.5 48.9 44.6 5.4 5.7 3.3 CL7 17.0 1.2954 0.8132 0.9408 1.0000 8.95 5.66 6.87 4.71 8.48 5.35 6.06 3.8 43.9 43.9 3.4 7.1 3.1 0.9 P8 15.9 0.6169 0.9006 0.0852 1.0000 4.20 5.77 5.69 6.17 7.97 5.44 3.77 4.48 4.6 50.9 52.6 4.5 5.1 4.6 0.4 0.0 P9 13.4 1.4840 0.7472 0.8125 1.0000 8.02 3.16 5.17 5.78 4.82 4.37 7.21 2.82 5.40 4.0 17.5 19.4 1.9 0.2 2.1 3.0 1.0 1.5 P10 13.1 0.7776 0.8218 -0.0607 1.0000 9.11 3.37 3.36 3.53 5.34 7.38 5.73 5.75 2.89 4.82 0.0 27.8 27.1 2.5 1.5 4.9 0.0 3.6 0.0 1.9 P11 13.1 0.7747 0.6093 0.5819 1.0000 5.92 3.48 5.46 6.33 1.88 5.65 5.58 7.64 8.01 4.84 6.82 0.5 16.1 14.2 0.0 0.3 0.0 0.0 0.6 0.2 0.0 0.0 P12 12.9 0.7963 1.1299 0.4806 1.0000 5.34 6.45 4.15 4.02 5.72 3.54 5.05 6.51 7.54 5.74 7.35 7.08 0.6 14.3 13.4 2.3 1.9 0.8 1.8 6.9 1.6 0.0 0.0 1.3 Maximum memory for Patterson interpretation = 3050 / 1914 0.5 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0886 finished at 17:14:42 Total CPU time: 1.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++