#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180854 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018560.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_2018560_Fobs loop_ _publ_author_name 'Fr\/ostrup, Brian' 'Peters, Dan' 'Bond, Andrew D.' _publ_section_title ; Enantiomerically pure (1S,5R) and racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate ; _journal_coeditor_code EG3093 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o298 _journal_page_last o301 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.775 _cell_angle_gamma 90.000 _cell_length_a 13.3160 _cell_length_b 14.1950 _cell_length_c 9.0200 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file eg3093Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ns0704 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.62 _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, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 8 0 -12 271.05 330.72 42.66 o 1 1 -11 303.47 300.06 36.64 o 3 1 -11 87.82 84.28 27.55 o 5 1 -11 276.02 256.70 28.48 o 7 1 -11 188.30 182.42 23.26 o 9 1 -11 312.96 322.60 24.69 o 11 1 -11 61.75 60.94 22.75 o 13 1 -11 320.46 310.42 22.10 o 2 2 -11 239.67 333.60 36.17 o 4 2 -11 125.69 154.84 28.12 o 6 2 -11 265.37 302.93 32.61 o 8 2 -11 207.70 217.72 23.53 o 10 2 -11 70.63 70.50 19.27 o 12 2 -11 328.55 269.43 21.14 o 3 3 -11 90.24 66.35 28.46 o 5 3 -11 198.86 204.99 26.64 o 7 3 -11 58.40 84.71 21.82 o 9 3 -11 94.34 72.02 20.04 o 11 3 -11 23.70 11.93 17.71 o 13 3 -11 177.03 164.24 23.13 o 2 4 -11 360.53 444.98 43.00 o 4 4 -11 397.62 470.20 60.67 o 6 4 -11 115.21 105.84 24.70 o 8 4 -11 279.17 298.14 25.97 o 10 4 -11 60.58 71.47 19.84 o 12 4 -11 211.26 204.01 20.11 o 3 5 -11 10.94 23.70 29.55 o 5 5 -11 51.68 31.92 25.11 o 7 5 -11 95.58 113.03 24.29 o 9 5 -11 178.10 195.66 24.02 o 11 5 -11 61.51 61.68 19.03 o 4 6 -11 86.58 77.24 29.06 o 6 6 -11 114.95 144.77 27.04 o 8 6 -11 156.56 139.26 25.08 o 10 6 -11 58.98 68.80 21.02 o 5 7 -11 72.09 100.47 28.38 o 7 7 -11 109.55 90.49 28.64 o 9 7 -11 174.63 151.58 24.99 o -2 0 -10 102.70 56.98 51.15 o 0 0 -10 15.47 55.24 39.50 o 2 0 -10 330.43 318.13 41.11 o 4 0 -10 223.73 186.01 33.11 o 6 0 -10 396.53 388.38 35.46 o 8 0 -10 22.78 34.60 20.89 o 10 0 -10 1400.70 1289.14 63.80 o 12 0 -10 181.30 201.88 23.68 o 14 0 -10 152.94 170.32 24.61 o -1 1 -10 102.72 64.43 30.84 o 1 1 -10 171.71 155.05 28.09 o 3 1 -10 39.13 38.25 21.44 o 5 1 -10 140.78 109.42 21.36 o 7 1 -10 147.29 115.79 17.50 o 9 1 -10 89.14 90.34 15.75 o 11 1 -10 112.19 109.59 15.04 o 13 1 -10 56.19 34.21 14.01 o 15 1 -10 5.11 2.18 15.39 o -2 2 -10 200.49 289.18 41.63 o 0 2 -10 122.71 137.43 30.61 o 2 2 -10 158.53 231.91 30.78 o 4 2 -10 229.75 266.12 27.40 o 6 2 -10 372.54 330.92 29.73 o 8 2 -10 177.56 222.72 19.15 o 10 2 -10 74.87 53.08 28.12 o 12 2 -10 155.55 147.74 15.15 o 14 2 -10 82.48 83.66 14.86 o -1 3 -10 16.30 4.68 32.24 o 1 3 -10 300.16 366.17 59.77 o 3 3 -10 17.08 21.98 25.98 o 5 3 -10 336.35 321.77 36.77 o 7 3 -10 264.61 275.09 21.68 o 9 3 -10 19.07 33.22 14.76 o 11 3 -10 474.73 488.16 33.36 o 13 3 -10 90.45 91.99 13.89 o 0 4 -10 165.72 189.05 31.86 o 2 4 -10 132.15 86.79 36.46 o 4 4 -10 120.54 158.08 23.18 o 6 4 -10 172.98 227.27 22.26 o 8 4 -10 138.92 157.40 20.80 o 10 4 -10 320.82 313.24 23.56 o 12 4 -10 18.69 0.93 25.17 o 14 4 -10 11.87 4.46 28.21 o -1 5 -10 646.09 563.56 44.12 o 1 5 -10 17.80 36.33 26.66 o 3 5 -10 284.55 356.23 33.70 o 5 5 -10 394.07 374.20 27.38 o 7 5 -10 452.87 504.68 32.71 o 9 5 -10 48.10 9.65 15.89 o 11 5 -10 114.45 101.84 15.03 o 13 5 -10 226.51 237.28 34.66 o 0 6 -10 387.34 345.65 35.81 o 2 6 -10 92.07 126.06 27.81 o 4 6 -10 134.19 151.14 24.16 o 6 6 -10 320.11 343.93 62.03 o 8 6 -10 7.58 12.83 17.06 o 10 6 -10 97.21 87.93 27.81 o 12 6 -10 115.20 119.97 33.17 o 1 7 -10 137.00 112.84 31.79 o 3 7 -10 239.19 265.08 29.80 o 5 7 -10 151.80 177.82 23.97 o 7 7 -10 290.92 297.69 25.78 o 9 7 -10 183.62 181.56 20.77 o 11 7 -10 399.43 426.53 24.38 o 13 7 -10 0.44 4.46 33.05 o 2 8 -10 115.05 65.26 29.28 o 4 8 -10 70.89 48.24 25.19 o 6 8 -10 267.51 288.72 27.14 o 8 8 -10 119.36 145.83 25.61 o 10 8 -10 409.02 421.37 32.21 o 12 8 -10 125.78 139.41 32.92 o 3 9 -10 52.32 58.50 28.39 o 5 9 -10 62.14 42.85 25.34 o 7 9 -10 153.31 119.56 27.25 o 9 9 -10 64.88 100.46 22.29 o 11 9 -10 17.48 -4.34 39.12 o 4 10 -10 5.77 -5.77 26.75 o 6 10 -10 275.19 312.74 72.51 o 8 10 -10 88.53 142.20 25.71 o -3 1 -9 8.15 -1.09 30.77 o -1 1 -9 782.35 805.35 43.29 o 1 1 -9 74.22 75.71 20.97 o 3 1 -9 768.84 750.17 43.06 o 5 1 -9 164.35 175.03 17.57 o 7 1 -9 155.37 146.93 15.12 o 9 1 -9 750.98 730.98 22.84 o 11 1 -9 406.65 438.07 15.66 o 13 1 -9 39.55 22.72 11.51 o 15 1 -9 68.53 54.71 14.87 o -4 2 -9 176.97 222.03 54.31 o -2 2 -9 152.74 180.85 30.12 o 0 2 -9 131.85 183.41 33.26 o 2 2 -9 346.28 310.79 24.91 o 4 2 -9 383.61 334.81 23.03 o 6 2 -9 249.85 227.47 34.29 o 8 2 -9 752.38 725.76 23.45 o 10 2 -9 262.34 265.53 13.94 o 12 2 -9 158.45 161.14 9.72 o 14 2 -9 22.02 16.35 12.40 o 16 2 -9 67.59 42.13 16.58 o -3 3 -9 226.44 277.64 50.72 o -1 3 -9 76.29 54.39 23.79 o 1 3 -9 269.78 254.35 25.79 o 3 3 -9 9.22 13.03 16.75 o 5 3 -9 497.31 497.02 26.28 o 7 3 -9 466.31 421.79 17.46 o 9 3 -9 400.92 423.26 16.12 o 11 3 -9 476.12 374.49 30.94 o 13 3 -9 90.15 94.68 24.61 o 15 3 -9 165.71 154.66 17.05 o -4 4 -9 473.70 526.33 60.70 o -2 4 -9 7.26 22.13 27.69 o 0 4 -9 202.36 211.02 27.43 o 2 4 -9 371.90 448.98 38.29 o 4 4 -9 270.88 244.47 21.32 o 6 4 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8 -9 307.69 312.37 26.53 o 6 8 -9 1.30 -2.74 17.24 o 8 8 -9 186.01 192.70 47.87 o 10 8 -9 25.02 20.94 14.38 o 12 8 -9 49.63 36.77 31.81 o 14 8 -9 6.40 7.44 15.44 o -1 9 -9 2.49 2.48 40.18 o 1 9 -9 580.37 650.07 61.36 o 3 9 -9 445.64 459.11 44.15 o 5 9 -9 360.54 369.84 28.36 o 7 9 -9 140.97 161.07 47.71 o 9 9 -9 522.04 591.77 48.95 o 11 9 -9 180.36 205.68 34.94 o 13 9 -9 21.49 19.03 15.06 o 0 10 -9 149.25 156.33 36.02 o 2 10 -9 10.07 -5.78 22.27 o 4 10 -9 398.66 382.01 30.09 o 6 10 -9 2.24 -8.46 20.51 o 8 10 -9 44.58 62.09 20.29 o 10 10 -9 183.27 210.42 21.80 o 12 10 -9 10.91 8.67 17.25 o 1 11 -9 22.46 39.31 38.75 o 3 11 -9 87.36 71.74 27.37 o 5 11 -9 45.23 47.68 23.88 o 7 11 -9 176.80 177.36 26.01 o 9 11 -9 65.18 114.02 22.09 o 4 12 -9 309.93 276.78 41.29 o 6 12 -9 121.02 150.07 28.27 o 8 12 -9 240.39 268.07 28.47 o -4 0 -8 278.38 248.56 46.69 o -2 0 -8 16.80 35.09 28.46 o 0 0 -8 153.06 214.53 29.33 o 2 0 -8 1329.92 1134.63 61.13 o 4 0 -8 1182.84 956.00 50.66 o 6 0 -8 2105.94 2036.87 63.35 o 8 0 -8 363.57 401.22 17.29 o 10 0 -8 293.34 289.03 26.26 o 12 0 -8 727.52 738.56 38.19 o 14 0 -8 156.41 142.91 20.09 o 16 0 -8 22.31 33.11 22.51 o -3 1 -8 92.91 99.10 48.67 o -1 1 -8 185.90 164.07 45.08 o 1 1 -8 69.56 50.39 12.97 o 3 1 -8 252.68 302.51 37.05 o 5 1 -8 486.50 449.78 14.92 o 7 1 -8 234.55 236.03 9.87 o 9 1 -8 1273.43 1261.62 28.32 o 11 1 -8 35.47 37.85 6.19 o 13 1 -8 15.96 7.52 8.44 o 15 1 -8 43.18 48.48 14.62 o 17 1 -8 2.97 18.31 18.42 o -4 2 -8 108.53 137.44 30.53 o -2 2 -8 226.06 241.70 21.25 o 0 2 -8 350.73 327.32 34.16 o 2 2 -8 341.42 395.11 18.66 o 4 2 -8 546.08 586.73 18.63 o 6 2 -8 371.30 365.76 12.83 o 8 2 -8 224.22 203.44 9.62 o 10 2 -8 493.27 534.31 23.15 o 12 2 -8 108.36 129.79 11.69 o 14 2 -8 150.10 148.80 26.13 o 16 2 -8 5.52 6.08 16.08 o -3 3 -8 592.72 571.52 29.97 o -1 3 -8 49.37 72.76 17.73 o 1 3 -8 744.75 715.91 42.62 o 3 3 -8 108.38 103.43 13.04 o 5 3 -8 318.85 313.79 21.98 o 7 3 -8 555.90 513.93 23.06 o 9 3 -8 457.96 423.35 29.39 o 11 3 -8 200.08 202.75 23.68 o 13 3 -8 27.76 30.15 9.55 o 15 3 -8 136.16 161.50 16.29 o -4 4 -8 52.13 33.42 29.67 o -2 4 -8 53.24 25.81 19.11 o 0 4 -8 41.50 42.94 17.13 o 2 4 -8 291.96 306.39 18.28 o 4 4 -8 400.21 392.45 22.05 o 6 4 -8 1607.14 1586.71 54.59 o 8 4 -8 181.37 162.18 8.56 o 10 4 -8 147.45 155.13 21.70 o 12 4 -8 43.84 29.51 21.45 o 14 4 -8 76.76 80.36 9.85 o 16 4 -8 19.81 20.35 16.12 o -3 5 -8 170.55 182.22 25.34 o -1 5 -8 351.25 452.76 25.85 o 1 5 -8 385.47 401.45 29.74 o 3 5 -8 1414.84 1414.06 50.45 o 5 5 -8 673.71 671.72 23.24 o 7 5 -8 945.93 962.61 27.63 o 9 5 -8 150.34 147.87 23.31 o 11 5 -8 132.43 155.75 25.30 o 13 5 -8 504.10 559.57 41.23 o 15 5 -8 100.50 168.62 45.42 o -4 6 -8 140.44 203.76 46.90 o -2 6 -8 209.42 209.86 24.36 o 0 6 -8 304.75 290.37 21.91 o 2 6 -8 642.67 613.05 26.11 o 4 6 -8 74.46 92.26 15.90 o 6 6 -8 354.57 372.34 16.19 o 8 6 -8 95.78 114.45 9.14 o 10 6 -8 160.41 109.37 23.93 o 12 6 -8 7.94 6.01 23.13 o 14 6 -8 3.69 8.97 12.21 o -5 7 -8 165.03 146.70 65.54 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18.58 o 10 10 -8 52.59 45.15 15.96 o 12 10 -8 67.55 106.66 30.26 o -1 11 -8 51.86 63.71 32.39 o 1 11 -8 131.36 95.14 27.48 o 3 11 -8 439.17 498.81 42.66 o 5 11 -8 115.21 122.72 27.22 o 7 11 -8 124.18 157.40 27.93 o 9 11 -8 119.36 110.10 19.11 o 11 11 -8 133.12 139.39 20.35 o 0 12 -8 76.31 68.26 37.57 o 2 12 -8 173.24 205.16 37.20 o 4 12 -8 5.82 -14.63 22.08 o 6 12 -8 153.07 218.51 29.23 o 8 12 -8 46.61 58.47 20.59 o 10 12 -8 22.92 47.54 20.79 o 1 13 -8 260.10 317.70 46.19 o 3 13 -8 14.10 -0.93 31.25 o 5 13 -8 272.15 229.47 35.34 o 7 13 -8 240.70 343.30 75.21 o 9 13 -8 9.96 1.42 22.53 o 4 14 -8 22.53 -9.24 33.05 o 6 14 -8 141.64 182.04 34.91 o -7 1 -7 91.76 86.55 46.19 o -5 1 -7 191.24 212.41 23.51 o -3 1 -7 697.10 754.79 25.08 o -1 1 -7 745.72 673.92 21.49 o 1 1 -7 919.75 919.39 21.72 o 3 1 -7 2146.73 2057.91 40.52 o 5 1 -7 375.67 351.00 11.45 o 7 1 -7 1353.93 1308.53 25.63 o 9 1 -7 456.68 460.53 14.47 o 11 1 -7 93.44 97.05 7.59 o 13 1 -7 50.59 51.06 9.03 o 15 1 -7 210.02 231.18 18.28 o 17 1 -7 297.91 360.50 26.01 o -8 2 -7 388.30 345.60 62.37 o -6 2 -7 138.98 167.65 44.70 o -4 2 -7 319.72 327.82 23.68 o -2 2 -7 70.69 56.51 14.55 o 0 2 -7 18.08 26.69 11.69 o 2 2 -7 1810.57 1825.43 45.93 o 4 2 -7 1854.10 1748.80 39.10 o 6 2 -7 457.70 422.81 12.38 o 8 2 -7 139.10 151.84 9.85 o 10 2 -7 318.75 310.44 22.32 o 12 2 -7 8.12 5.88 6.27 o 14 2 -7 240.32 255.94 16.62 o 16 2 -7 207.29 201.30 40.74 o -7 3 -7 39.44 -5.89 49.54 o -5 3 -7 92.20 92.53 27.30 o -3 3 -7 172.41 174.95 19.28 o -1 3 -7 511.92 461.82 19.58 o 1 3 -7 289.46 248.46 18.37 o 3 3 -7 53.93 34.38 7.83 o 5 3 -7 658.05 675.99 18.07 o 7 3 -7 1603.32 1590.32 127.35 o 9 3 -7 217.20 231.68 18.88 o 11 3 -7 61.33 61.69 17.24 o 13 3 -7 326.49 318.65 13.14 o 15 3 -7 49.84 49.47 14.37 o 17 3 -7 215.13 201.88 22.32 o -6 4 -7 161.27 197.79 50.53 o -4 4 -7 569.98 650.43 31.38 o -2 4 -7 148.86 125.96 17.07 o 0 4 -7 2030.43 1856.48 71.47 o 2 4 -7 332.18 280.02 24.64 o 4 4 -7 950.86 854.13 23.52 o 6 4 -7 734.37 775.95 22.48 o 8 4 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