++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + co110 started at 15:04:55 on 13-Oct-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL Co110 in P-1 #2 REM reset to P-1 #2 CELL 0.71073 7.9999 9.3718 14.7362 82.625 81.527 81.726 ZERR 2 0.0002 0.0003 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N O F S Co UNIT 32 32 8 8 12 4 2 V = 1074.89 At vol = 16.3 F(000) = 570.0 mu = 1.08 mm-1 Max single Patterson vector = 131.4 cell wt = 1130.76 rho = 1.747 REM C:/Users/Richard/AppData/Roaming/Olex2Data/78dc9a30f39bbafe4282dfce00 REM 1f449b/samples/Co110/Co110.hkl FVAR 0.5 PATT HKLF 4 11963 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 10. 12. 19. 54.96 4897 Unique reflections, of which 4143 observed R(int) = 0.0287 R(sigma) = 0.0368 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) 19. 35. 86. 133. 178. 200. 149. 191. 261. 341. 477. 711. 984. N(measured) 19. 35. 88. 135. 186. 203. 156. 202. 282. 383. 560. 840. 1295. N(theory) 19. 35. 89. 135. 187. 204. 156. 202. 282. 384. 561. 840. 1302. 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 = 10209 / 24485 Observed E .GT. 1.000 1.100 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 Number 1858 1619 1434 1239 1034 880 720 602 492 402 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.939 0.936 0.807 0.936 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR Co110 in P-1 #2 ESEL Emin 1.000 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 141 Zmin 5.40 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 1 20 GRID -2.941 -2 -2 2.941 2 2 Super-sharp Patterson for Co110 in P-1 #2 Maximum = 999.10, minimum = -85.86 highest memory used = 9213 / 14843 0.0 seconds elapsed time Rms Patterson density excluding points close to the origin or an equivalent lattice point is 12.66 X Y Z Weight Peak Sigma Length 1 0.0000 0.0000 0.0000 2. 999. 78.90 0.00 2 0.4366 0.7568 0.5624 1. 211. 16.63 7.34 3 0.2938 0.6827 0.5672 1. 203. 16.00 7.31 4 0.0922 0.2679 0.0788 1. 201. 15.86 3.12 5 0.3707 0.8327 0.9435 1. 187. 14.76 3.20 6 0.2017 0.4153 0.4877 1. 182. 14.34 9.04 7 0.2868 0.5721 0.8719 1. 105. 8.32 4.79 8 0.3863 0.7014 0.4792 1. 103. 8.13 8.13 9 0.3426 0.4866 0.4837 1. 101. 7.96 9.84 10 0.1797 0.2805 0.9921 1. 99. 7.84 3.15 11 0.3590 0.3403 0.1386 1. 94. 7.40 5.35 12 0.2031 0.2130 0.2362 1. 78. 6.17 4.81 13 0.0386 0.8104 0.4152 1. 78. 6.16 6.19 14 0.2933 0.7325 0.6346 1. 76. 5.98 6.23 15 0.3808 0.8425 0.0413 1. 76. 5.98 3.29 16 0.4638 0.9597 0.5534 1. 73. 5.77 7.09 17 0.1937 0.7960 0.6024 1. 72. 5.65 6.30 18 0.1531 0.1032 0.9009 1. 71. 5.60 2.01 19 0.5025 0.8478 0.8787 1. 71. 5.58 5.04 20 0.3757 0.1149 0.1317 1. 70. 5.53 4.14 21 0.3153 0.0276 0.5374 1. 69. 5.47 6.90 22 0.3952 0.6261 0.7341 1. 69. 5.44 5.86 23 0.2307 0.6068 0.0251 1. 68. 5.35 3.88 24 0.4313 0.4745 0.3738 1. 68. 5.34 8.85 25 0.0933 0.0132 0.9269 1. 66. 5.19 1.22 26 0.4200 0.0955 0.2813 1. 64. 5.09 5.93 27 0.4291 0.0106 0.5133 1. 64. 5.07 7.48 28 0.5135 0.4466 0.0268 1. 64. 5.05 5.30 29 0.0379 0.3120 0.5944 1. 64. 5.04 6.29 30 0.0910 0.9409 0.1235 1. 60. 4.75 2.04 31 0.1841 0.9076 0.9175 1. 60. 4.73 1.94 32 0.0555 0.4419 0.6567 1. 60. 4.73 6.12 33 0.5064 0.0048 0.3734 1. 59. 4.69 6.28 34 0.2044 0.7526 0.4492 1. 59. 4.68 7.07 35 0.9989 0.3888 0.1145 1. 58. 4.58 4.21 36 0.9959 0.1239 0.0971 1. 58. 4.57 1.95 37 0.9981 0.5246 0.1939 1. 58. 4.54 4.98 38 0.1521 0.8681 0.3245 1. 56. 4.45 5.06 39 0.3889 0.9527 0.6456 1. 55. 4.35 5.71 40 0.9992 0.0153 0.0798 1. 54. 4.24 1.20 41 0.1970 0.2039 0.9105 1. 53. 4.19 2.74 42 0.0888 0.1241 0.6043 1. 53. 4.16 5.76 43 0.1411 0.9065 0.8241 1. 53. 4.15 2.86 44 0.3871 0.3243 0.4095 1. 52. 4.14 8.26 45 0.3311 0.2835 0.8260 1. 52. 4.13 4.35 46 0.1067 0.9412 0.1564 1. 52. 4.10 2.54 47 0.2046 0.5451 0.5833 1. 51. 4.06 7.77 48 0.1021 0.4790 0.3683 1. 51. 4.01 7.67 49 0.1542 0.3955 0.5619 1. 51. 4.01 7.05 50 0.2617 0.2314 0.1515 1. 51. 4.01 4.24 51 0.0861 0.8990 0.9750 1. 49. 3.90 1.15 52 0.0023 0.6120 0.3342 1. 49. 3.88 5.73 53 0.3502 0.6281 0.9602 1. 49. 3.88 4.19 54 0.1576 0.8040 0.2591 1. 49. 3.86 4.30 55 0.0709 0.9230 0.6187 1. 49. 3.84 5.69 56 0.2165 0.8740 0.1245 1. 48. 3.82 2.75 57 0.0315 0.9420 0.9364 1. 48. 3.78 1.12 58 0.2742 0.8163 0.6557 1. 48. 3.77 5.60 59 0.4484 0.2478 0.3714 1. 47. 3.71 7.72 60 0.4671 0.6084 0.4863 1. 47. 3.71 8.72 61 0.0296 0.1168 0.4984 1. 46. 3.62 7.61 62 0.1389 0.9413 0.0052 1. 46. 3.61 1.18 63 0.1956 0.0276 0.8239 1. 46. 3.60 2.83 64 0.2563 0.3665 0.9837 1. 45. 3.57 4.21 65 0.1492 0.4574 0.2054 1. 45. 3.55 5.90 66 0.2093 0.4636 0.5614 1. 45. 3.53 7.43 67 0.4714 0.7669 0.0624 1. 44. 3.48 4.24 68 0.2731 0.8434 0.0567 1. 44. 3.46 2.63 69 0.1736 0.9635 0.0799 1. 43. 3.41 1.92 70 0.3020 0.0762 0.7409 1. 43. 3.40 4.24 71 0.5120 0.2832 0.2340 1. 42. 3.33 5.44 72 0.1988 0.4281 0.2973 1. 41. 3.26 6.80 73 0.3684 0.2056 0.7428 1. 41. 3.25 4.82 74 0.2939 0.8289 0.2212 1. 41. 3.22 4.31 75 0.0796 0.5135 0.6661 1. 41. 3.20 7.03 76 0.2350 0.5444 0.3224 1. 40. 3.19 6.28 77 0.0871 0.6569 0.7460 1. 40. 3.16 5.15 78 0.3337 0.1964 0.3006 1. 40. 3.15 6.09 79 0.0659 0.1098 0.0083 1. 40. 3.14 1.25 80 0.5043 0.1047 0.1924 1. 40. 3.12 4.58 Vectors selected for Patterson superposition: Vector X Y Z Weight Peak Length 1 0.4366 0.7568 0.5624 1. 211. 7.34 FMAP and GRID set by program FMAP 6 1 20 GRID -2.941 -2 -2 2.941 2 2 Patterson vector superposition minimum function for Co110 in P-1 #2 Patt. sup. on vector 1 0.4366 0.7568 0.5624 Height 211. Length 7.34 Maximum = 206.69, minimum = -86.88 highest memory used = 12502 / 29323 0.0 seconds elapsed time 89 Superposition peaks employed, maximum height 28.8 and minimum height 2.2 on atomic number scale Heavy-Atom Location for Co110 in P-1 #2 4143 reflections used for structure factor sums Solution 1 CFOM = 37.35 PATFOM = 99.9 Corr. Coeff. = 61.1 SYMFOM = 74.7 Shift to be added to superposition coordinates: 0.3154 0.5820 0.5274 Name At.No. x y z s.o.f. Minimum distances / PATSMF (self first) CO1 28.9 0.0985 0.2048 0.2458 1.0000 8.00 223.6 S2 17.7 0.4658 0.0400 0.1905 1.0000 5.70 3.16 46.6 217.9 S3 15.6 0.1899 0.4728 0.3215 1.0000 5.72 3.09 4.82 58.6 222.3 111.5 O4 7.5 0.5859 -0.2414 0.2220 1.0000 7.64 5.30 2.68 4.41 0.0 78.3 31.1 37.3 Solution 2 CFOM = 16.85 PATFOM = 61.3 Corr. Coeff. = 52.4 SYMFOM = 49.5 Shift to be added to superposition coordinates: 0.5439 0.6313 0.5366 Name At.No. x y z s.o.f. Minimum distances / PATSMF (self first) CO1 28.9 0.9583 0.4203 0.3104 1.0000 6.12 0.0 CO2 22.5 1.3291 0.2560 0.2562 1.0000 8.00 3.18 112.6 217.6 S3 14.6 1.2403 -0.0075 0.1822 1.0000 7.03 4.78 3.04 26.9 136.3 214.7 F4 11.5 1.0465 0.6820 0.3846 1.0000 4.56 3.02 4.77 4.18 0.0 0.0 49.6 23.5 F5 9.4 0.7215 0.5461 0.1596 1.0000 6.50 3.14 4.41 5.27 4.89 13.6 30.6 38.8 58.4 21.8 O6 7.6 1.0114 0.7781 0.2767 1.0000 8.00 3.40 5.41 2.99 1.76 4.08 0.0 0.0 13.1 26.7 0.0 19.0 Maximum memory for Patterson interpretation = 1961 / 868 0.1 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + co110 finished at 15:04:55 Total elapsed time: 0.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++