#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229317.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_2229317_Fobs loop_ _publ_author_name 'Chakka, Sai Kumar' 'McKay, Michael G.' 'Govender, Thavendran' 'Kruger, Hendrik G.' 'Maguire, Glenn E. M.' _publ_section_title ; [(1R,3S)-6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol 2.33-hydrate ; _journal_coeditor_code BG2388 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o700 _journal_volume 67 _journal_year 2011 _space_group_IT_number 146 _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 27.9498 _cell_length_b 27.9498 _cell_length_c 5.8035 _exptl_crystal_F_000 1650.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file bg2388Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gk05 in R3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 328.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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 1 -7 162.37 210.48 22.66 o -2 2 -7 7.78 -15.98 15.98 o 1 2 -7 154.27 160.85 22.07 o -4 3 -7 104.13 112.53 20.60 o -1 3 -7 106.51 140.36 20.56 o 2 3 -7 64.35 53.05 17.67 o -6 4 -7 29.99 19.74 18.30 o -3 4 -7 61.09 58.39 18.92 o 0 4 -7 30.03 18.50 22.93 o 3 4 -7 53.02 59.64 18.86 o -8 5 -7 6.12 20.75 17.33 o -5 5 -7 33.02 11.01 20.96 o -2 5 -7 88.16 79.05 21.95 o 1 5 -7 439.10 440.94 28.36 o 4 5 -7 243.60 210.74 32.58 o -10 6 -7 4.81 -0.02 16.55 o -7 6 -7 158.56 84.97 24.10 o -4 6 -7 128.81 120.29 21.01 o -1 6 -7 60.29 91.44 19.35 o 2 6 -7 326.19 300.68 24.78 o 5 6 -7 24.12 39.81 18.23 o -12 7 -7 77.56 71.34 19.59 o -9 7 -7 32.28 54.46 18.75 o -6 7 -7 235.40 243.23 23.95 o -3 7 -7 267.21 232.55 23.69 o 0 7 -7 99.63 99.83 20.74 o 3 7 -7 99.30 137.40 20.87 o 6 7 -7 158.91 155.12 31.54 o -14 8 -7 10.50 31.77 17.80 o -11 8 -7 67.48 76.09 31.55 o -8 8 -7 71.56 66.24 24.54 o -5 8 -7 270.38 259.10 24.54 o -2 8 -7 315.47 365.05 26.61 o 1 8 -7 134.52 144.67 21.91 o 4 8 -7 235.70 241.04 23.18 o 7 8 -7 129.66 108.05 20.38 o -13 9 -7 93.74 93.84 19.54 o -10 9 -7 54.71 58.24 29.54 o -7 9 -7 50.73 49.40 21.85 o -4 9 -7 314.57 333.49 26.18 o -1 9 -7 46.05 64.79 18.22 o 2 9 -7 239.82 254.74 23.98 o 5 9 -7 37.21 14.66 16.05 o -15 10 -7 17.35 5.25 17.18 o -12 10 -7 34.34 36.46 17.84 o -9 10 -7 115.12 109.30 20.48 o -6 10 -7 266.23 283.66 31.40 o -3 10 -7 283.68 237.15 29.30 o 0 10 -7 180.18 178.54 22.11 o 3 10 -7 1.23 -1.05 17.14 o -14 11 -7 132.15 119.18 24.95 o -11 11 -7 77.59 71.90 19.76 o -8 11 -7 63.54 86.29 19.97 o -5 11 -7 60.03 77.91 19.92 o -2 11 -7 133.35 160.27 30.12 o 1 11 -7 54.84 70.87 18.98 o 4 11 -7 108.49 179.51 26.75 o -13 12 -7 34.27 40.69 22.03 o -10 12 -7 17.49 23.44 17.82 o -7 12 -7 88.57 104.91 20.60 o -4 12 -7 14.81 12.30 17.86 o -1 12 -7 369.67 320.37 31.62 o 2 12 -7 114.60 135.58 20.70 o -12 13 -7 43.11 48.59 22.92 o -9 13 -7 67.89 55.31 24.10 o -6 13 -7 283.78 298.28 25.94 o -3 13 -7 366.25 350.53 26.50 o 0 13 -7 105.80 131.80 20.74 o -11 14 -7 83.53 55.55 23.33 o -8 14 -7 112.72 87.20 27.60 o -5 14 -7 233.68 237.84 28.81 o -2 14 -7 32.89 38.09 46.88 o -10 15 -7 57.17 34.56 22.15 o -7 15 -7 203.29 180.10 28.04 o -4 15 -7 268.44 252.51 28.60 o 0 0 -6 1873.53 1990.15 83.33 o 1 1 -6 345.27 298.43 24.80 o -1 2 -6 144.92 140.32 18.53 o 2 2 -6 28.89 1.77 13.68 o -3 3 -6 202.68 171.42 18.92 o 0 3 -6 39.51 46.92 15.60 o 3 3 -6 1361.70 1403.07 40.38 o -5 4 -6 1284.09 1175.35 37.27 o -2 4 -6 386.91 384.82 23.87 o 1 4 -6 50.53 28.86 15.00 o 4 4 -6 489.74 470.89 25.32 o -7 5 -6 1178.96 1019.73 34.77 o -4 5 -6 29.76 31.54 15.08 o -1 5 -6 270.39 264.95 21.22 o 2 5 -6 208.40 182.05 26.84 o 5 5 -6 626.89 616.04 28.28 o -9 6 -6 379.26 354.03 22.99 o -6 6 -6 776.49 779.09 31.65 o -3 6 -6 163.79 136.70 18.72 o 0 6 -6 94.45 128.67 17.90 o 3 6 -6 31.96 35.36 15.72 o 6 6 -6 6.65 -13.70 13.70 o -11 7 -6 216.07 227.99 20.69 o -8 7 -6 805.34 753.83 31.44 o -5 7 -6 412.77 456.80 25.40 o -2 7 -6 236.71 243.34 22.99 o 1 7 -6 322.73 340.63 22.81 o 4 7 -6 338.60 322.33 22.17 o 7 7 -6 131.13 194.31 20.05 o -13 8 -6 62.45 73.57 16.88 o -10 8 -6 273.22 216.68 20.74 o -7 8 -6 347.81 344.26 23.25 o -4 8 -6 449.84 543.99 27.25 o -1 8 -6 54.39 46.37 15.94 o 2 8 -6 422.60 435.17 24.96 o 5 8 -6 140.67 165.02 19.25 o 8 8 -6 367.26 341.06 23.10 o -15 9 -6 133.84 111.07 22.03 o -12 9 -6 55.71 42.76 31.25 o -9 9 -6 45.49 42.45 15.94 o -6 9 -6 539.70 494.05 26.00 o -3 9 -6 12.19 21.07 15.40 o 0 9 -6 266.98 191.02 20.20 o 3 9 -6 187.73 207.44 20.69 o 6 9 -6 164.80 139.26 18.61 o 9 9 -6 11.68 9.13 14.96 o -17 10 -6 39.73 59.27 16.22 o -14 10 -6 66.03 89.50 17.36 o -11 10 -6 6.83 3.76 14.46 o -8 10 -6 207.12 171.09 19.57 o -5 10 -6 390.61 392.96 24.15 o -2 10 -6 558.28 627.28 28.64 o 1 10 -6 4.97 -2.67 13.98 o 4 10 -6 68.67 58.16 20.60 o 7 10 -6 52.10 41.72 15.43 o 10 10 -6 26.59 23.97 16.55 o -19 11 -6 11.35 30.60 17.01 o -16 11 -6 12.49 16.53 14.79 o -13 11 -6 81.05 36.59 16.12 o -10 11 -6 60.02 89.31 17.33 o -7 11 -6 175.09 124.12 18.32 o -4 11 -6 248.63 275.46 21.62 o -1 11 -6 0.17 10.10 14.62 o 2 11 -6 137.37 170.45 20.28 o 5 11 -6 22.77 1.88 14.12 o 8 11 -6 529.95 648.33 28.21 o 11 11 -6 672.64 769.44 64.93 o -21 12 -6 80.95 87.05 17.22 o -18 12 -6 60.97 30.62 18.62 o -15 12 -6 16.23 13.01 18.41 o -12 12 -6 487.21 423.48 26.61 o -9 12 -6 220.25 213.15 20.74 o -6 12 -6 26.07 11.91 14.97 o -3 12 -6 55.99 79.16 16.86 o 0 12 -6 17.04 40.42 15.73 o 3 12 -6 170.84 138.01 17.96 o 6 12 -6 124.82 114.36 17.55 o 9 12 -6 0.81 -3.25 32.47 o -23 13 -6 86.96 175.32 41.12 o -20 13 -6 10.59 19.77 20.56 o -17 13 -6 2.38 -2.56 17.68 o -14 13 -6 107.26 109.39 22.03 o -11 13 -6 20.67 -9.59 14.75 o -8 13 -6 108.38 130.98 18.92 o -5 13 -6 231.55 183.93 20.12 o -2 13 -6 244.57 312.74 38.26 o 1 13 -6 175.88 165.91 19.40 o 4 13 -6 16.97 24.16 14.75 o 7 13 -6 132.45 168.51 16.70 o 10 13 -6 115.03 192.63 41.12 o -22 14 -6 14.74 -11.63 18.40 o -19 14 -6 117.56 120.51 22.02 o -16 14 -6 46.91 82.25 20.78 o -13 14 -6 51.85 73.11 21.06 o -10 14 -6 181.11 168.26 33.55 o -7 14 -6 185.56 188.58 20.29 o -4 14 -6 346.51 331.79 23.68 o -1 14 -6 15.85 1.12 25.75 o 2 14 -6 424.17 395.37 23.84 o 5 14 -6 232.39 207.29 18.50 o 8 14 -6 27.19 22.73 31.38 o -21 15 -6 40.26 15.45 17.53 o -18 15 -6 0.66 -16.82 16.82 o -15 15 -6 47.21 41.71 19.72 o -12 15 -6 231.18 235.14 25.88 o -9 15 -6 147.41 190.53 24.89 o -6 15 -6 114.28 114.94 24.35 o -3 15 -6 276.44 257.77 21.81 o 0 15 -6 120.12 96.86 16.99 o 3 15 -6 44.64 29.35 14.84 o 6 15 -6 34.24 56.82 26.02 o -23 16 -6 129.50 87.66 38.96 o -20 16 -6 30.11 22.42 28.14 o -17 16 -6 321.15 344.01 28.60 o -14 16 -6 44.45 58.88 20.62 o -11 16 -6 279.17 253.85 26.75 o -8 16 -6 297.51 275.22 26.96 o -5 16 -6 5.37 -7.69 17.87 o -2 16 -6 77.48 65.49 19.20 o 1 16 -6 93.52 43.63 17.68 o 4 16 -6 95.63 125.50 27.55 o 7 16 -6 33.48 4.33 34.63 o -22 17 -6 7.02 11.56 28.14 o -19 17 -6 94.13 132.01 23.02 o -16 17 -6 147.94 189.99 24.94 o -13 17 -6 581.32 555.90 34.05 o -10 17 -6 282.25 266.96 27.16 o -7 17 -6 332.67 320.33 36.25 o -4 17 -6 12.78 10.59 18.94 o -1 17 -6 173.33 175.50 21.79 o 2 17 -6 53.04 52.98 15.67 o 5 17 -6 45.77 69.26 35.71 o -21 18 -6 15.32 -1.71 17.61 o -18 18 -6 7.82 3.47 18.64 o -15 18 -6 106.09 90.69 22.80 o -12 18 -6 286.77 330.66 29.39 o -9 18 -6 143.59 165.59 49.78 o -6 18 -6 457.07 532.78 55.19 o -3 18 -6 37.38 30.58 18.41 o 0 18 -6 21.57 28.44 29.22 o 3 18 -6 35.18 93.07 35.71 o -20 19 -6 122.47 135.37 23.02 o -17 19 -6 332.64 347.35 29.58 o -14 19 -6 184.27 168.95 24.86 o -11 19 -6 181.14 174.13 24.45 o -8 19 -6 144.54 144.83 23.14 o -5 19 -6 110.44 131.03 40.58 o -2 19 -6 190.46 197.35 22.12 o 1 19 -6 68.07 48.70 35.71 o -19 20 -6 95.51 92.55 22.59 o -16 20 -6 373.09 437.01 32.03 o -13 20 -6 96.47 77.01 25.97 o -10 20 -6 134.83 112.09 25.97 o -7 20 -6 79.41 119.41 31.92 o -4 20 -6 96.89 106.94 20.16 o -1 20 -6 117.53 120.12 40.04 o -18 21 -6 24.36 68.41 21.06 o -15 21 -6 108.73 84.80 22.49 o -12 21 -6 135.13 167.37 25.22 o -9 21 -6 97.89 134.29 45.99 o -6 21 -6 31.24 4.73 29.22 o -3 21 -6 52.21 64.24 35.17 o -17 22 -6 55.00 21.91 43.29 o -14 22 -6 108.40 75.63 21.80 o -11 22 -6 72.67 45.41 28.14 o -8 22 -6 23.31 47.24 19.99 o -5 22 -6 52.48 74.56 18.07 o -16 23 -6 55.57 33.55 29.22 o -13 23 -6 183.07 181.97 25.11 o -10 23 -6 9.15 18.81 26.51 o -7 23 -6 244.69 308.43 31.38 o -1 1 -5 167.40 127.92 15.31 o -3 2 -5 1024.49 1062.85 40.78 o 0 2 -5 154.20 183.15 16.42 o -5 3 -5 239.82 183.32 23.31 o -2 3 -5 1298.08 1374.11 35.82 o 1 3 -5 436.35 441.19 23.80 o -7 4 -5 1786.68 2104.80 45.75 o -4 4 -5 1021.23 971.63 30.40 o -1 4 -5 130.34 81.75 13.89 o 2 4 -5 2506.32 2216.86 50.38 o -9 5 -5 1148.43 1203.40 47.95 o -6 5 -5 288.24 279.03 24.53 o -3 5 -5 1952.54 2041.50 44.56 o 0 5 -5 191.14 204.18 23.29 o 3 5 -5 1857.62 1923.56 43.23 o -11 6 -5 351.14 375.48 21.28 o -8 6 -5 1069.47 994.25 31.19 o -5 6 -5 295.82 300.95 19.29 o -2 6 -5 404.62 406.73 34.90 o 1 6 -5 1116.34 987.98 34.67 o 4 6 -5 2442.22 2351.74 62.52 o -13 7 -5 566.48 572.23 26.08 o -10 7 -5 1730.61 1685.79 40.24 o -7 7 -5 551.76 631.85 25.82 o -4 7 -5 338.88 334.47 21.67 o -1 7 -5 151.98 160.45 16.53 o 2 7 -5 829.73 794.79 44.75 o 5 7 -5 919.55 897.99 29.89 o -15 8 -5 272.34 256.46 18.51 o -12 8 -5 258.61 205.91 17.67 o -9 8 -5 163.94 184.93 17.12 o -6 8 -5 186.10 166.50 16.65 o -3 8 -5 72.79 85.38 14.52 o 0 8 -5 492.23 465.55 22.53 o 3 8 -5 1710.94 1693.66 40.69 o 6 8 -5 360.83 329.93 20.05 o -17 9 -5 2.89 28.59 13.35 o -14 9 -5 190.42 158.05 21.69 o -11 9 -5 746.80 767.32 41.59 o -8 9 -5 401.77 372.39 26.81 o -5 9 -5 124.37 106.20 15.00 o -2 9 -5 479.02 465.21 28.09 o 1 9 -5 23.52 33.58 13.37 o 4 9 -5 111.36 111.02 15.93 o 7 9 -5 226.73 254.89 18.09 o -19 10 -5 142.48 124.92 15.02 o -16 10 -5 361.71 357.42 20.69 o -13 10 -5 121.26 102.65 25.73 o -10 10 -5 945.62 826.33 35.82 o -7 10 -5 119.12 102.39 34.34 o -4 10 -5 79.82 78.28 14.52 o -1 10 -5 757.79 842.14 29.44 o 2 10 -5 1227.42 1069.02 32.88 o 5 10 -5 25.30 24.79 12.47 o 8 10 -5 410.49 434.80 23.78 o -21 11 -5 318.39 326.80 30.93 o -18 11 -5 47.78 60.00 13.90 o -15 11 -5 37.46 36.98 13.53 o -12 11 -5 194.16 232.05 21.02 o -9 11 -5 295.07 255.29 19.36 o -6 11 -5 44.87 46.16 13.72 o -3 11 -5 358.85 284.51 24.51 o 0 11 -5 351.60 292.94 19.54 o 3 11 -5 150.94 169.33 18.48 o 6 11 -5 90.73 78.48 20.79 o 9 11 -5 219.46 339.78 19.69 o -23 12 -5 68.68 166.66 37.88 o -20 12 -5 56.19 52.84 12.94 o -17 12 -5 262.30 275.52 22.59 o -14 12 -5 82.30 80.66 16.46 o -11 12 -5 390.40 386.80 31.27 o -8 12 -5 33.64 33.83 13.26 o -5 12 -5 181.55 229.03 17.77 o -2 12 -5 389.57 443.35 26.19 o 1 12 -5 270.29 281.21 19.27 o 4 12 -5 47.76 44.11 12.72 o 7 12 -5 18.74 40.26 13.31 o 10 12 -5 2.02 4.23 20.18 o -25 13 -5 92.83 53.30 22.61 o -22 13 -5 18.57 24.89 20.66 o -19 13 -5 19.71 -13.32 16.23 o -16 13 -5 150.24 131.16 19.50 o -13 13 -5 503.85 441.94 23.07 o -10 13 -5 127.71 99.23 15.40 o -7 13 -5 265.38 298.74 19.92 o -4 13 -5 1172.00 1077.61 33.58 o -1 13 -5 1574.86 1530.69 38.34 o 2 13 -5 349.92 336.03 19.55 o 5 13 -5 474.81 497.41 24.90 o 8 13 -5 166.50 183.90 32.12 o 11 13 -5 369.66 335.96 30.16 o -27 14 -5 139.61 137.17 45.45 o -24 14 -5 296.67 444.78 49.78 o -21 14 -5 254.57 318.92 38.18 o -18 14 -5 136.52 77.66 17.82 o -15 14 -5 28.23 2.47 15.58 o -12 14 -5 96.84 83.30 18.74 o -9 14 -5 63.77 96.65 15.77 o -6 14 -5 628.25 567.36 25.79 o -3 14 -5 2287.53 2100.96 46.71 o 0 14 -5 232.93 255.67 18.11 o 3 14 -5 168.69 170.63 15.94 o 6 14 -5 365.13 308.46 29.84 o 9 14 -5 190.30 184.19 30.84 o 12 14 -5 41.33 62.89 23.66 o -26 15 -5 32.43 46.53 33.55 o -23 15 -5 185.38 201.29 41.12 o -20 15 -5 136.49 136.79 19.00 o -17 15 -5 290.69 315.98 24.70 o -14 15 -5 228.83 221.07 23.81 o -11 15 -5 79.14 94.14 20.56 o -8 15 -5 191.43 166.13 21.43 o -5 15 -5 1458.26 1334.16 37.10 o -2 15 -5 151.81 159.63 16.45 o 1 15 -5 183.04 185.16 20.64 o 4 15 -5 355.69 431.75 32.14 o 7 15 -5 106.96 79.92 15.78 o 10 15 -5 7.86 26.16 20.01 o 13 15 -5 101.77 125.21 34.63 o -28 16 -5 6.32 15.02 27.05 o -25 16 -5 33.40 63.85 35.71 o -22 16 -5 19.01 27.66 13.66 o -19 16 -5 3.23 21.59 16.02 o -16 16 -5 318.55 336.52 33.55 o -13 16 -5 529.92 493.14 29.28 o -10 16 -5 394.97 402.30 26.78 o -7 16 -5 691.29 670.76 37.34 o -4 16 -5 1013.13 940.46 31.83 o -1 16 -5 68.84 75.99 14.23 o 2 16 -5 35.72 21.91 12.43 o 5 16 -5 116.11 115.01 16.39 o 8 16 -5 90.80 117.19 24.34 o 11 16 -5 43.77 43.76 22.49 o -27 17 -5 220.39 227.26 43.29 o -24 17 -5 56.55 138.52 38.96 o -21 17 -5 180.34 143.94 21.17 o -18 17 -5 810.26 752.08 34.31 o -15 17 -5 1.42 -4.91 15.34 o -12 17 -5 110.73 106.56 20.27 o -9 17 -5 52.47 45.60 17.10 o -6 17 -5 300.66 218.53 34.09 o -3 17 -5 472.36 551.14 31.92 o 0 17 -5 752.67 685.51 28.51 o 3 17 -5 10.36 4.04 18.74 o 6 17 -5 129.96 140.41 24.65 o 9 17 -5 184.51 152.59 35.71 o -26 18 -5 138.18 149.34 41.12 o -23 18 -5 22.04 28.03 22.98 o -20 18 -5 333.46 384.71 33.55 o -17 18 -5 480.45 439.69 34.09 o -14 18 -5 28.07 48.18 18.32 o -11 18 -5 278.01 236.95 23.33 o -8 18 -5 128.43 134.81 20.28 o -5 18 -5 33.22 29.68 16.60 o -2 18 -5 86.18 71.78 21.10 o 1 18 -5 112.74 110.82 42.21 o 4 18 -5 44.23 37.96 20.49 o 7 18 -5 65.78 0.00 27.05 o 10 18 -5 139.23 228.34 41.12 o -25 19 -5 75.34 31.38 31.38 o -22 19 -5 28.36 36.41 14.24 o -19 19 -5 3.96 -1.11 15.81 o -16 19 -5 808.87 722.78 36.20 o -13 19 -5 42.09 52.49 19.13 o -10 19 -5 313.64 348.75 26.75 o -7 19 -5 47.55 12.76 16.12 o -4 19 -5 31.49 37.63 16.02 o -1 19 -5 28.54 47.01 12.48 o 2 19 -5 25.55 1.41 18.95 o 5 19 -5 110.28 92.14 24.17 o 8 19 -5 159.04 127.70 35.71 o -27 20 -5 13.04 3.25 32.47 o -24 20 -5 346.30 404.99 27.61 o -21 20 -5 4.00 26.13 34.63 o -18 20 -5 580.82 548.99 31.89 o -15 20 -5 291.98 224.47 24.34 o -12 20 -5 213.81 202.82 22.92 o -9 20 -5 70.53 83.76 19.50 o -6 20 -5 124.70 136.69 25.43 o -3 20 -5 163.65 178.60 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