#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013745.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_2013745_Fobs loop_ _publ_author_name 'Krebs, Birte' 'Fl\"orke, Ulrich' _publ_section_title ; N-(2-Fluoroethyl)-3\b-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2\a-carboxamide: a new cocaine derivative with equatorially attached ligands ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o118 _journal_page_last o119 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.225 _cell_angle_gamma 90.000 _cell_length_a 8.9837 _cell_length_b 9.5600 _cell_length_c 10.1222 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7479 _[local]_cod_data_source_file bm1554Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C17 H22 F I N2 O in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.70 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 -12 0 190.87 199.33 39.03 o 1 -12 0 251.81 275.98 41.81 o 2 -12 0 22.67 17.22 18.34 o 3 -12 0 28.82 19.16 19.19 o 4 -12 0 72.09 55.91 24.54 o 1 -11 0 102.94 117.63 19.90 o 2 -11 0 218.15 247.21 25.14 o 3 -11 0 333.13 355.21 41.57 o 4 -11 0 118.37 143.15 24.81 o 5 -11 0 15.48 8.66 18.40 o 6 -11 0 13.52 -1.06 20.99 o 0 -10 0 493.65 523.99 40.88 o 1 -10 0 770.88 808.33 29.03 o 2 -10 0 15.15 15.53 12.80 o 3 -10 0 14.89 4.95 12.38 o 4 -10 0 242.98 245.24 26.10 o 5 -10 0 220.43 236.17 27.99 o 6 -10 0 193.18 203.46 28.11 o 7 -10 0 291.67 295.35 34.51 o 1 -9 0 690.60 667.46 24.36 o 2 -9 0 451.21 436.49 24.25 o 3 -9 0 819.90 808.68 34.28 o 4 -9 0 117.21 160.09 21.43 o 5 -9 0 74.23 84.00 18.66 o 6 -9 0 4.70 5.77 13.97 o 7 -9 0 111.59 143.29 26.03 o 8 -9 0 198.99 192.97 30.52 o 0 -8 0 1814.78 1759.19 60.61 o 1 -8 0 2094.80 1826.55 181.60 o 2 -8 0 39.70 34.79 11.40 o 3 -8 0 20.20 19.42 11.03 o 4 -8 0 610.49 654.04 41.81 o 5 -8 0 461.68 457.81 30.21 o 6 -8 0 397.74 410.57 30.36 o 7 -8 0 376.67 432.36 37.62 o 8 -8 0 56.54 57.19 21.26 o 9 -8 0 29.30 24.59 21.89 o 1 -7 0 987.13 945.34 29.62 o 2 -7 0 1395.27 1313.96 36.27 o 3 -7 0 1807.64 1740.56 42.34 o 4 -7 0 736.56 710.03 25.10 o 5 -7 0 239.34 278.53 24.31 o 6 -7 0 50.15 45.42 15.03 o 7 -7 0 221.85 225.97 25.78 o 8 -7 0 484.55 546.35 37.03 o 9 -7 0 271.48 291.96 33.28 o 0 -6 0 4704.96 4725.25 82.76 o 1 -6 0 2097.78 1936.12 55.24 o 2 -6 0 573.68 573.36 23.22 o 3 -6 0 3.90 11.29 11.19 o 4 -6 0 1033.63 940.40 26.33 o 5 -6 0 1481.46 1426.67 33.24 o 6 -6 0 1252.68 1219.93 44.06 o 7 -6 0 330.25 316.17 27.90 o 8 -6 0 154.09 143.02 23.62 o 9 -6 0 56.21 47.27 19.82 o 10 -6 0 99.95 105.15 26.13 o 1 -5 0 810.73 772.17 32.48 o 2 -5 0 2535.72 2350.92 40.39 o 3 -5 0 1944.86 1781.20 47.52 o 4 -5 0 2608.85 2579.73 38.94 o 5 -5 0 258.36 277.48 16.20 o 6 -5 0 44.76 38.80 14.01 o 7 -5 0 213.63 215.60 23.42 o 8 -5 0 702.14 725.04 38.92 o 9 -5 0 565.42 577.25 55.38 o 10 -5 0 346.86 327.34 34.50 o 1 -4 0 1639.30 1448.10 39.55 o 2 -4 0 2153.34 2149.53 63.46 o 3 -4 0 114.23 125.09 9.27 o 4 -4 0 1656.96 1691.31 38.59 o 5 -4 0 2977.55 2861.55 51.65 o 6 -4 0 2472.08 2484.42 57.09 o 7 -4 0 681.02 720.47 34.89 o 8 -4 0 48.37 67.00 17.35 o 9 -4 0 79.99 65.49 19.93 o 10 -4 0 167.22 167.55 27.80 o 11 -4 0 377.58 371.59 36.71 o 1 -3 0 2459.92 2379.13 45.11 o 2 -3 0 2978.58 2805.83 37.24 o 3 -3 0 3003.15 2786.21 45.70 o 4 -3 0 2044.20 1957.73 57.67 o 5 -3 0 591.73 547.37 24.32 o 6 -3 0 332.77 340.02 20.11 o 7 -3 0 153.37 148.62 19.05 o 8 -3 0 1053.71 1068.56 43.04 o 9 -3 0 976.39 967.17 79.54 o 10 -3 0 495.43 511.01 36.96 o 11 -3 0 78.98 80.01 24.51 o 1 -2 0 972.55 849.09 15.22 o 2 -2 0 1913.60 1810.90 33.24 o 3 -2 0 363.90 352.87 15.84 o 4 -2 0 2214.91 2178.65 66.47 o 5 -2 0 3102.61 2992.16 38.20 o 6 -2 0 2297.88 2222.96 36.92 o 7 -2 0 1173.48 1150.10 40.19 o 8 -2 0 242.80 229.29 23.50 o 9 -2 0 166.61 149.17 22.33 o 10 -2 0 298.90 302.61 30.37 o 11 -2 0 534.45 536.75 39.11 o 1 -1 0 2619.32 2286.76 51.92 o 2 -1 0 13147.75 13249.59 146.82 o 3 -1 0 3491.84 3244.76 65.72 o 4 -1 0 2939.27 2699.09 74.33 o 5 -1 0 1294.13 1284.19 24.91 o 6 -1 0 61.64 67.29 8.97 o 7 -1 0 402.61 381.09 17.86 o 8 -1 0 1437.15 1390.83 45.59 o 9 -1 0 861.81 868.75 39.61 o 10 -1 0 518.17 577.98 36.66 o 11 -1 0 38.04 35.43 21.44 o 1 0 0 317.06 234.75 4.81 o 2 0 0 2174.38 2075.64 21.04 o 3 0 0 1467.10 1383.79 19.44 o 4 0 0 2505.28 2390.05 29.36 o 5 0 0 2558.33 2425.74 33.10 o 6 0 0 1940.42 1761.05 33.92 o 7 0 0 755.70 722.08 25.45 o 8 0 0 1115.03 1116.28 40.35 o 9 0 0 190.96 192.94 26.25 o 10 0 0 267.84 305.20 29.63 o 11 0 0 585.05 602.43 39.20 o 1 1 0 2700.02 2390.07 44.96 o 2 1 0 13038.95 12377.73 95.26 o 3 1 0 3608.83 3320.15 55.07 o 4 1 0 2974.60 2700.08 45.29 o 5 1 0 1340.40 1272.57 24.65 o 6 1 0 65.17 54.14 8.55 o 7 1 0 365.92 373.90 17.67 o 8 1 0 1425.03 1396.91 32.51 o 9 1 0 878.24 819.52 37.17 o 10 1 0 532.28 575.55 35.23 o 11 1 0 38.02 40.38 28.52 o 0 2 0 36750.17 38762.26 261.89 o 1 2 0 1227.71 1105.47 43.55 o 2 2 0 1859.56 1806.46 53.49 o 3 2 0 350.91 338.77 10.94 o 4 2 0 2142.56 2095.85 42.87 o 5 2 0 3070.87 2891.90 36.73 o 6 2 0 2278.84 2136.67 39.64 o 7 2 0 1281.45 1254.82 29.17 o 8 2 0 239.49 251.45 16.99 o 9 2 0 160.01 166.77 20.75 o 10 2 0 319.21 320.50 28.64 o 11 2 0 525.08 577.72 52.22 o 1 3 0 2453.51 2283.96 38.05 o 2 3 0 2939.58 2795.76 52.84 o 3 3 0 2952.71 2810.42 52.95 o 4 3 0 2062.43 2001.97 37.19 o 5 3 0 606.09 576.50 17.67 o 6 3 0 336.71 343.48 16.12 o 7 3 0 155.82 156.68 12.82 o 8 3 0 1038.45 992.71 31.91 o 9 3 0 965.47 957.77 38.37 o 10 3 0 517.27 519.22 45.60 o 11 3 0 74.53 89.92 30.20 o 1 4 0 1573.93 1399.87 34.07 o 2 4 0 2069.15 2027.48 45.50 o 3 4 0 116.16 129.50 8.75 o 4 4 0 1621.78 1610.87 47.34 o 5 4 0 2983.39 2855.27 38.24 o 6 4 0 2434.81 2386.25 42.00 o 7 4 0 647.56 642.66 22.21 o 8 4 0 59.15 59.61 11.48 o 9 4 0 77.15 64.78 15.66 o 10 4 0 184.93 230.41 34.87 o 11 4 0 376.46 385.22 43.52 o 1 5 0 827.66 799.25 29.34 o 2 5 0 2521.10 2287.37 49.15 o 3 5 0 1976.57 1828.41 70.56 o 4 5 0 2590.79 2515.97 53.78 o 5 5 0 254.69 272.21 17.54 o 6 5 0 52.39 45.28 9.22 o 7 5 0 236.78 254.19 28.76 o 8 5 0 722.60 741.49 46.11 o 9 5 0 533.54 566.51 43.58 o 10 5 0 348.57 359.94 39.68 o 1 6 0 2158.21 2126.61 52.27 o 2 6 0 551.32 555.18 28.11 o 3 6 0 4.20 7.66 8.76 o 4 6 0 1030.11 954.69 27.93 o 5 6 0 1502.34 1443.11 69.53 o 6 6 0 1266.81 1274.75 52.34 o 7 6 0 290.67 313.41 31.69 o 8 6 0 149.50 171.23 27.36 o 9 6 0 49.00 60.24 23.20 o 10 6 0 104.78 90.65 27.17 o 2 7 0 1354.56 1282.31 44.14 o 3 7 0 1870.87 1827.55 53.06 o 4 7 0 719.17 657.43 34.77 o 5 7 0 251.70 246.75 28.71 o 6 7 0 57.68 61.52 18.65 o 7 7 0 189.46 197.14 27.98 o 8 7 0 499.76 577.04 42.33 o 9 7 0 274.28 273.68 35.21 o 3 8 0 20.51 36.05 13.75 o 6 8 0 468.77 529.50 39.29 o 7 8 0 363.43 410.71 38.05 o 8 8 0 54.25 81.04 26.04 o -4 -12 1 73.79 110.23 25.65 o -3 -12 1 137.53 141.91 26.32 o -2 -12 1 122.19 156.62 40.51 o -1 -12 1 155.37 182.29 27.67 o 0 -12 1 171.42 144.38 35.22 o 1 -12 1 27.09 15.87 17.68 o 2 -12 1 143.52 171.52 25.81 o 3 -12 1 112.98 116.77 36.64 o -6 -11 1 151.21 184.62 30.57 o -5 -11 1 216.92 212.53 28.75 o -4 -11 1 197.95 194.65 26.34 o -3 -11 1 89.78 112.01 21.34 o -2 -11 1 3.11 -5.60 13.61 o -1 -11 1 137.60 132.16 17.57 o 0 -11 1 308.31 373.57 29.25 o 1 -11 1 357.31 368.10 29.44 o 2 -11 1 259.99 301.99 27.43 o 3 -11 1 83.07 82.47 20.17 o 4 -11 1 18.72 15.25 18.09 o 5 -11 1 123.36 117.85 26.36 o -7 -10 1 222.22 239.25 32.16 o -6 -10 1 192.70 176.09 26.85 o -5 -10 1 13.50 13.21 15.09 o -4 -10 1 128.63 140.12 21.50 o -3 -10 1 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667.55 24.36 o -2 -8 1 1291.24 1280.57 53.93 o -1 -8 1 410.77 394.58 32.65 o 0 -8 1 842.51 761.51 29.08 o 1 -8 1 47.66 45.25 9.34 o 2 -8 1 212.55 218.88 14.99 o 3 -8 1 1026.29 1008.42 36.47 o 4 -8 1 1197.10 1200.83 34.07 o 5 -8 1 824.36 778.80 38.17 o 6 -8 1 53.59 56.37 17.24 o 7 -8 1 88.78 67.79 19.16 o 8 -8 1 124.61 164.31 27.79 o 9 -8 1 225.36 205.27 32.11 o -10 -7 1 147.50 177.84 31.44 o -9 -7 1 206.54 212.16 30.95 o -8 -7 1 65.77 73.66 20.79 o -7 -7 1 78.85 95.51 19.68 o -6 -7 1 948.29 942.09 40.55 o -5 -7 1 1034.99 960.15 38.58 o -4 -7 1 1391.48 1349.02 32.08 o -3 -7 1 195.65 178.15 13.88 o -2 -7 1 71.35 73.23 17.68 o -1 -7 1 696.40 716.10 36.52 o 0 -7 1 883.82 824.45 27.61 o 1 -7 1 1503.86 1439.08 50.01 o 2 -7 1 879.18 815.24 46.29 o 3 -7 1 323.69 319.31 21.91 o 4 -7 1 4.03 4.81 8.04 o 5 -7 1 672.84 651.50 25.99 o 6 -7 1 681.58 705.15 36.54 o 7 -7 1 794.40 859.31 42.42 o 8 -7 1 248.41 237.89 29.45 o 9 -7 1 38.05 27.77 19.90 o -10 -6 1 25.64 23.09 21.29 o -9 -6 1 292.62 294.55 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30.37 o 3 -5 1 419.50 447.15 21.28 o 4 -5 1 325.83 317.85 16.74 o 5 -5 1 1042.39 1011.45 28.06 o 6 -5 1 807.05 809.15 35.66 o 7 -5 1 967.41 949.06 41.14 o 8 -5 1 535.88 510.89 33.93 o 9 -5 1 96.90 89.08 22.21 o 10 -5 1 95.35 77.15 23.11 o -11 -4 1 54.16 41.51 23.09 o -10 -4 1 62.60 64.18 22.24 o -9 -4 1 220.79 252.66 28.34 o -8 -4 1 634.79 671.35 35.88 o -7 -4 1 1971.37 1893.80 53.52 o -6 -4 1 503.07 506.93 28.09 o -5 -4 1 19.07 11.25 9.77 o -4 -4 1 377.72 387.24 14.71 o -3 -4 1 1935.97 1788.73 48.54 o -2 -4 1 8297.43 9063.74 112.93 o -1 -4 1 4746.43 4765.51 71.03 o 0 -4 1 999.86 855.98 26.90 o 1 -4 1 465.90 505.63 25.86 o 2 -4 1 2415.40 2311.76 61.08 o 3 -4 1 3608.89 3563.67 50.05 o 4 -4 1 2977.59 2881.56 81.91 o 5 -4 1 1528.65 1496.92 31.41 o 6 -4 1 951.41 889.30 27.21 o 7 -4 1 304.01 306.89 25.03 o 8 -4 1 577.63 603.73 34.65 o 9 -4 1 653.12 678.80 38.70 o 10 -4 1 557.05 563.51 39.58 o 11 -4 1 48.84 28.27 22.49 o -11 -3 1 220.95 231.76 31.49 o -10 -3 1 528.95 554.95 37.91 o -9 -3 1 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