#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017490.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017490_Fobs loop_ _publ_author_name 'Wood, Matthew R.' 'Thompson, Hugh W.' 'Brettell, Thomas A.' 'Lalancette, Roger A.' _publ_section_title ; The hydrated and anhydrous gold(III) tetrachloride salts of L-ecgonine, an important forensic toxicology marker for cocaine ; _journal_coeditor_code SQ3203 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m4 _journal_page_last m8 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2153 _cell_length_b 15.2989 _cell_length_c 51.5438 _exptl_crystal_F_000 4840.00 _reflns_d_resolution_high 0.8308 _[local]_cod_data_source_file sq3203Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081407MW_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 1370.73 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 135.0341 4.0631 118.9684 0.0000 4 0 0 484.0638 20.6815 482.0473 0.0002 6 0 0 46.2091 4.7292 40.8338 -0.0001 8 0 0 143.2458 7.0117 141.9347 0.0000 10 0 0 85.9561 8.2424 -95.0297 -0.0001 1 1 0 153.1577 3.1197 0.0000 -153.7823 2 1 0 262.3339 5.4877 242.5937 0.0000 3 1 0 169.2575 3.2290 0.0001 157.9685 4 1 0 378.2783 11.4663 364.0343 0.0001 5 1 0 192.1481 3.9020 0.0001 -189.1572 6 1 0 340.7674 7.3342 -318.9670 0.0000 7 1 0 252.1967 8.0885 -0.0001 245.3594 8 1 0 36.8675 4.6568 36.1041 0.0002 9 1 0 232.3762 7.1504 0.0000 -234.1599 10 1 0 91.5982 4.7835 -89.1341 -0.0003 11 1 0 100.0872 8.3710 -0.0003 108.6458 0 2 0 250.0864 11.3759 -299.7279 -0.0002 1 2 0 297.7260 6.7168 -0.0001 295.6629 2 2 0 389.9832 8.3653 -386.2259 0.0000 3 2 0 45.7362 2.2863 0.0001 -41.3353 4 2 0 60.0913 2.4150 51.2348 0.0000 5 2 0 47.6384 2.2144 0.0000 43.2506 6 2 0 125.9854 3.9282 -114.0601 0.0000 7 2 0 69.3759 4.2827 0.0001 63.8101 8 2 0 17.7044 7.7504 9.7095 0.0000 9 2 0 62.3997 4.4853 0.0001 63.7255 10 2 0 58.4826 6.1988 64.4028 0.0002 11 2 0 67.8871 6.6070 -0.0001 -77.7573 1 3 0 252.7660 5.1619 0.0002 248.8451 2 3 0 102.2159 2.7994 -97.3046 0.0000 3 3 0 106.2912 3.0034 0.0000 93.5510 4 3 0 18.3698 3.7779 -5.4110 -0.0001 5 3 0 267.8734 5.9374 0.0000 -262.1693 6 3 0 263.4706 8.3127 -254.3031 0.0000 7 3 0 42.6909 5.4674 -0.0001 -32.1214 8 3 0 64.0362 4.0684 59.9346 -0.0001 9 3 0 44.1736 4.8213 0.0000 40.3623 10 3 0 176.7190 7.8821 182.0574 -0.0001 0 4 0 126.8770 4.9349 132.6679 0.0001 1 4 0 48.8385 2.1993 0.0001 -35.9577 2 4 0 150.5054 5.3773 143.2777 0.0000 3 4 0 75.4701 2.5362 -0.0001 -62.7188 4 4 0 269.7231 5.9018 268.7574 0.0001 5 4 0 229.1087 5.5754 -0.0002 210.1180 6 4 0 22.2904 7.0980 -13.8936 -0.0001 7 4 0 197.2050 7.8372 0.0002 -192.3411 8 4 0 64.4739 3.7397 -55.4064 0.0000 9 4 0 50.0600 4.3270 0.0000 -48.7883 10 4 0 29.4373 9.9753 -32.3668 0.0000 1 5 0 30.5018 2.8067 -0.0002 23.2612 2 5 0 316.0361 7.2219 -302.6868 -0.0003 3 5 0 47.4114 2.5082 0.0001 -43.8853 4 5 0 352.5985 6.9623 341.1598 0.0002 5 5 0 199.5808 5.0070 0.0000 185.4493 6 5 0 51.7150 4.2881 45.3420 0.0000 7 5 0 67.7253 4.4936 0.0000 -62.0189 8 5 0 72.0842 3.5246 -63.1213 -0.0001 9 5 0 101.6514 6.7312 -0.0002 95.0116 10 5 0 177.6556 8.1531 -190.7343 -0.0003 0 6 0 1125.4200 27.9548 -1187.0132 -0.0002 1 6 0 230.8352 5.5148 0.0001 -219.6903 2 6 0 150.0525 3.5016 -147.7415 -0.0002 3 6 0 89.0837 2.4378 0.0001 -85.3191 4 6 0 686.2563 12.5227 -678.1923 -0.0005 5 6 0 90.1242 3.8309 -0.0001 82.0213 6 6 0 36.5926 4.4601 -16.9744 0.0000 7 6 0 143.5419 3.4921 0.0001 -141.9460 8 6 0 100.4316 3.7326 102.3122 0.0002 9 6 0 0.0000 11.7006 0.0001 -19.3212 10 6 0 49.6943 7.8824 -60.5812 0.0001 1 7 0 119.9055 3.3164 0.0000 -123.5899 2 7 0 117.9949 3.2223 110.6773 -0.0004 3 7 0 254.7069 5.0469 0.0001 -254.0481 4 7 0 212.2537 4.8145 -208.1273 0.0000 5 7 0 255.1467 6.4735 -0.0001 250.4133 6 7 0 107.6941 3.8909 -94.9684 -0.0001 7 7 0 237.7816 4.6618 0.0006 -239.4048 8 7 0 101.0749 4.3855 101.6447 0.0001 9 7 0 146.9417 5.9389 0.0000 150.1514 10 7 0 174.9103 8.1338 178.4474 0.0001 0 8 0 24.9085 7.4008 -27.9714 0.0003 1 8 0 121.9196 3.2071 0.0001 122.1696 2 8 0 474.5857 11.3974 472.1275 -0.0002 3 8 0 89.8460 3.0796 0.0001 -88.7064 4 8 0 30.7867 5.9727 -15.0497 -0.0001 5 8 0 191.4889 4.7625 0.0002 -188.8673 6 8 0 160.4367 4.4813 149.4806 0.0000 7 8 0 52.8027 3.0314 -0.0005 47.1876 8 8 0 37.2785 8.2122 -38.2101 0.0000 9 8 0 19.5461 11.3934 -0.0001 -14.2089 1 9 0 173.5684 5.1746 0.0000 179.0759 2 9 0 212.0852 9.0419 230.7411 0.0000 3 9 0 86.9489 4.4513 0.0000 84.1029 4 9 0 58.3645 3.7570 56.9574 -0.0001 5 9 0 165.6432 5.1784 -0.0005 159.2225 6 9 0 88.9753 3.0384 80.6203 -0.0001 7 9 0 134.6272 3.2328 0.0001 -136.5881 8 9 0 14.4303 11.6242 4.3100 -0.0002 9 9 0 173.5073 6.1822 0.0001 178.8260 0 10 0 633.8683 36.8809 -637.5878 -0.0005 1 10 0 182.4297 7.1009 0.0001 -177.6069 2 10 0 45.0093 4.8200 -43.0277 -0.0002 3 10 0 140.4072 3.9272 -0.0003 141.7708 4 10 0 29.6945 5.5361 29.6046 0.0001 5 10 0 101.5029 3.4875 0.0001 -99.4726 6 10 0 5.4216 8.8366 -4.1646 0.0000 7 10 0 44.4818 3.9331 0.0000 40.1134 8 10 0 99.6961 7.2133 -99.8053 0.0000 9 10 0 23.7341 5.8671 0.0000 23.0493 1 11 0 16.1354 11.8474 -0.0001 11.5792 2 11 0 147.2610 3.9502 -148.6592 -0.0003 3 11 0 21.2309 4.8826 0.0003 -18.8688 4 11 0 115.8791 4.3586 -111.8196 -0.0004 5 11 0 59.4218 2.9348 0.0003 -54.6689 6 11 0 145.1052 3.7396 145.0019 0.0000 7 11 0 20.9667 8.8585 0.0000 6.6146 8 11 0 27.3912 9.4468 -21.6245 -0.0001 0 12 0 497.5812 29.3506 508.3287 0.0000 1 12 0 50.2054 5.0322 0.0000 44.1731 2 12 0 92.6376 3.2024 81.2849 -0.0001 3 12 0 254.2746 5.6006 -0.0001 251.6151 4 12 0 53.0482 2.7312 42.9206 0.0001 5 12 0 23.5067 3.6441 0.0000 -23.8990 6 12 0 128.0892 3.0146 120.1238 0.0000 7 12 0 23.3709 5.0928 0.0001 21.9818 8 12 0 22.6073 5.3752 22.6442 0.0001 1 13 0 15.4526 7.3142 0.0000 -6.8789 2 13 0 108.2305 3.2382 103.6941 0.0000 3 13 0 28.7285 3.8900 -0.0001 25.2224 4 13 0 24.7748 3.4087 -18.0779 0.0000 5 13 0 13.1645 8.4148 -0.0002 5.8542 6 13 0 43.1974 2.3817 31.8841 0.0000 7 13 0 176.4355 5.7732 -0.0002 173.6194 0 14 0 26.1175 5.3214 12.6976 -0.0001 1 14 0 77.3515 2.7751 0.0002 -71.5488 2 14 0 415.8530 9.9709 -420.7491 -0.0005 3 14 0 128.7047 3.9160 0.0005 -128.9423 4 14 0 20.1894 3.9855 6.5981 0.0004 5 14 0 57.1113 2.5796 0.0000 -48.5857 6 14 0 126.5335 3.4894 -121.8921 0.0000 7 14 0 118.7819 7.2203 0.0002 111.9908 1 15 0 13.3959 4.5793 0.0001 -6.6615 2 15 0 41.9666 2.6968 37.6750 -0.0003 3 15 0 19.8961 5.9804 -0.0003 16.1835 4 15 0 40.7285 2.8659 -31.8910 0.0000 5 15 0 217.5250 5.6163 0.0001 -206.9408 6 15 0 96.0875 5.8514 -93.3336 0.0000 0 16 0 198.1440 7.3406 195.9737 -0.0001 1 16 0 121.4043 4.0362 -0.0001 124.5436 2 16 0 34.9883 3.9593 30.9066 -0.0001 3 16 0 11.5018 5.7149 -0.0002 1.6230 4 16 0 205.7462 6.2887 200.3195 -0.0001 5 16 0 35.6182 2.4079 -0.0004 31.7320 1 17 0 9.2207 5.6340 0.0000 8.7583 2 17 0 99.4284 4.4081 -102.0395 -0.0001 3 17 0 40.5154 2.7776 0.0001 36.4530 4 17 0 56.8552 2.5093 58.3674 0.0000 0 18 0 46.6337 4.3978 -43.6646 -0.0001 1 18 0 93.8336 4.1184 0.0000 -93.1793 2 18 0 101.9357 4.3568 -106.4093 -0.0001 1 0 1 80.0053 2.1434 0.0000 85.1995 2 0 1 280.9876 5.8312 0.0000 -279.2581 3 0 1 400.2132 8.3710 0.0000 -396.6736 4 0 1 307.3261 9.4130 -0.0001 -298.5115 5 0 1 232.9794 4.6217 0.0001 222.9298 6 0 1 565.3457 11.4428 0.0000 -552.4044 7 0 1 15.8834 7.4964 0.0001 -8.3644 8 0 1 105.5114 4.3421 0.0002 -101.8890 9 0 1 17.1912 8.1152 0.0001 13.1614 10 0 1 21.2313 10.2737 0.0001 29.5027 11 0 1 17.3086 13.2955 0.0001 -39.4649 0 1 1 193.8454 4.3174 0.0001 -189.0466 1 1 1 157.7969 2.2716 -112.6733 107.0768 2 1 1 98.2499 1.5535 -85.5211 -34.9491 3 1 1 163.1785 2.3928 156.2960 1.7685 4 1 1 156.0930 3.5809 127.8366 -74.5813 5 1 1 104.7807 1.8245 49.2192 -86.7955 6 1 1 584.1552 9.0070 -235.8737 -513.5812 7 1 1 128.9433 3.2931 17.7507 -121.0411 8 1 1 233.9532 5.0430 -7.0172 -225.7860 9 1 1 157.8949 3.8132 8.9202 150.5611 10 1 1 180.1008 5.0368 80.1317 -164.8335 11 1 1 25.4604 8.2649 18.4609 -23.0703 0 2 1 550.6004 12.4059 -541.7480 -0.0003 1 2 1 240.0246 3.7133 -2.3540 238.3165 2 2 1 144.3954 2.4878 112.8980 82.6766 3 2 1 112.4704 2.0794 -107.5627 -25.7272 4 2 1 401.5872 7.1533 -77.8066 371.8684 5 2 1 291.7132 4.0172 180.5362 219.3933 6 2 1 378.2381 6.9146 -25.9323 363.9323 7 2 1 98.2836 3.4061 64.0380 -68.8804 8 2 1 65.8273 3.0313 -54.3535 39.4403 9 2 1 32.7664 3.8335 -7.3793 -32.5962 10 2 1 31.3566 5.9442 35.2359 -9.7050 11 2 1 52.7034 6.3795 29.2108 58.1349 0 3 1 12.7861 4.1236 0.0000 -3.9373 1 3 1 191.0599 2.7788 181.9675 43.4909 2 3 1 141.2139 2.4051 -129.8176 -17.9924 3 3 1 66.4749 2.0088 -35.8213 -48.5426 4 3 1 196.3363 3.7524 99.3332 152.7917 5 3 1 255.7712 3.9934 -126.1268 205.6478 6 3 1 221.1217 5.4241 91.3380 197.7316 7 3 1 168.1463 4.9157 75.4757 -146.6610 8 3 1 140.2826 3.3537 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1 334.9483 7.3994 245.2569 -237.7799 5 8 1 292.0619 5.5010 171.9469 -227.1331 6 8 1 168.5475 3.1136 -24.4498 -165.9684 7 8 1 73.0971 2.4485 -13.8676 69.3677 8 8 1 119.9908 4.0529 -87.4436 -82.5686 9 8 1 100.7552 3.7572 -101.4345 17.4020 0 9 1 27.1794 4.9453 0.0001 -26.5396 1 9 1 56.0937 2.4782 -8.0117 55.2293 2 9 1 79.6306 3.1051 -81.2555 -8.9933 3 9 1 109.7841 3.3348 -104.1969 1.7098 4 9 1 48.7005 2.9227 -16.0641 -39.0290 5 9 1 129.7602 3.1755 67.9302 -108.9078 6 9 1 251.3844 3.6601 145.5441 -203.1547 7 9 1 145.9458 2.6535 120.3402 79.3580 8 9 1 171.9498 5.3106 -29.8911 -169.5224 9 9 1 71.6090 3.4297 56.3041 -46.1306 0 10 1 302.7909 12.8878 307.1063 0.0008 1 10 1 79.2039 3.4064 -77.1304 -3.7227 2 10 1 128.8591 3.6253 -119.6418 -54.5375 3 10 1 138.8527 3.0157 1.7939 136.8753 4 10 1 119.0266 3.1919 74.4549 93.3360 5 10 1 143.4246 2.7842 -140.2379 22.8740 6 10 1 184.7632 3.5174 3.2029 180.7906 7 10 1 57.1931 3.7386 -44.6279 -33.1016 8 10 1 29.4776 5.9153 23.1184 -6.5934 9 10 1 44.7707 3.3714 45.1605 -12.2097 0 11 1 102.3316 6.2029 -0.0003 93.9429 1 11 1 53.4795 3.7753 -9.3200 -49.8615 2 11 1 41.5831 2.2884 -42.2779 3.1387 3 11 1 60.2914 2.2074 -2.7572 -61.4440 4 11 1 38.6356 2.6148 14.7747 -35.2015 5 11 1 80.0165 1.9594 -45.9275 -68.9127 6 11 1 227.6765 3.6457 -0.9921 228.4748 7 11 1 148.1725 2.8472 -42.5232 143.0447 8 11 1 137.5240 3.6430 -42.5060 129.5673 0 12 1 369.6453 15.8266 364.9294 0.0001 1 12 1 45.8554 3.6752 12.3039 40.0007 2 12 1 182.1544 3.3938 -168.8239 -52.9870 3 12 1 213.9639 3.4258 130.3686 -171.8990 4 12 1 197.0028 2.8874 126.9704 -152.5979 5 12 1 80.0194 1.7160 60.1091 52.3734 6 12 1 207.2415 3.2732 -61.0374 -192.6981 7 12 1 50.6574 2.6860 44.5695 20.2904 8 12 1 41.0589 2.7940 43.0971 -12.1960 0 13 1 93.9442 3.7649 -0.0001 -95.3284 1 13 1 142.2066 3.4617 -133.9730 -38.3850 2 13 1 82.3679 2.0791 20.8583 -78.7619 3 13 1 136.4750 2.4907 94.6714 94.6446 4 13 1 159.3319 2.2567 90.2315 -133.4216 5 13 1 138.9477 2.3303 35.3845 -129.5979 6 13 1 198.9890 2.8513 -105.6163 -166.1961 7 13 1 63.1971 2.7382 2.0055 58.8316 1 14 1 160.3525 2.9247 -99.5182 123.4835 2 14 1 118.1768 2.3830 -88.7014 60.6036 3 14 1 155.0950 3.0764 -116.4344 -106.9573 4 14 1 163.2926 2.8187 98.7595 124.9169 5 14 1 155.1588 2.7230 -53.0698 139.4853 6 14 1 111.9141 2.1622 -72.6714 76.5913 7 14 1 36.0235 4.0249 0.0122 -35.0927 0 15 1 0.9102 6.7576 -0.0001 0.4853 1 15 1 67.4827 1.9034 67.3224 -12.0936 2 15 1 144.7964 3.0305 -132.8633 42.7214 3 15 1 90.5220 2.8695 -30.3023 82.0623 4 15 1 115.8385 2.3355 53.7160 98.5130 5 15 1 137.9520 2.6418 -111.3807 -71.0418 6 15 1 123.9227 5.7035 -34.3647 118.8435 0 16 1 17.8196 3.8476 -6.8681 0.0002 1 16 1 97.4555 2.2361 58.6812 -78.8074 2 16 1 90.6747 3.1726 38.4098 -81.4968 3 16 1 29.9849 2.1298 27.3166 -11.3685 4 16 1 74.9361 2.0687 -63.2299 -29.7522 5 16 1 92.7389 2.1898 77.0017 44.7490 0 17 1 26.4540 2.2329 -0.0001 26.8997 1 17 1 46.1196 1.8049 0.6309 -45.2575 2 17 1 29.1678 2.5331 -10.1559 -25.0736 3 17 1 37.3185 1.8831 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43 162.5888 4.5524 -66.7262 150.4592 4 9 43 83.4232 2.5967 40.6717 72.3397 5 9 43 19.0063 5.8848 18.3459 -8.3250 0 10 43 94.3952 3.3674 95.5670 0.0002 1 10 43 78.0846 2.4478 -35.0113 -69.6106 2 10 43 52.1124 2.1664 14.8525 51.5797 3 10 43 81.7298 3.8157 -4.9926 81.2721 4 10 43 26.7628 3.4190 18.8697 -3.9844 5 10 43 101.2757 6.0176 -44.6907 94.6062 0 11 43 86.9792 4.6421 0.0002 -84.3222 1 11 43 241.4370 5.4261 54.9076 -231.3785 2 11 43 187.5091 4.6888 53.2060 -174.7665 3 11 43 37.0623 3.5631 29.6356 -15.1224 4 11 43 53.7032 6.3793 5.7417 -47.4159 0 12 43 31.1232 2.7617 30.1123 -0.0009 1 12 43 17.0585 2.7114 -17.8846 5.4846 2 12 43 89.2998 2.8105 -61.9995 -54.4048 3 12 43 37.2943 3.7182 16.8948 -36.2639 0 13 43 157.0904 4.6323 -0.0011 155.2463 1 13 43 87.5006 2.3015 -54.2424 -64.0360 0 0 44 186.8813 7.0625 -180.0603 -0.0016 1 0 44 54.6628 3.8846 53.5062 0.0007 2 0 44 65.3717 3.7755 -61.9848 -0.0003 3 0 44 30.7012 5.5524 -26.0546 0.0006 4 0 44 185.2825 6.0179 -176.9287 -0.0019 5 0 44 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