#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014278.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_2014278_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; Hydrogen bonding in proton-transfer compounds of 5-sulfosalicylic acid with bicyclic heteroaromatic Lewis bases ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o575 _journal_page_last o581 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.524 _cell_angle_gamma 90.000 _cell_length_a 29.1944 _cell_length_b 7.2253 _cell_length_c 18.2715 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ta1450Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs68 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.00 _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' '-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 2 0 0 1157.73 1394.36 89.47 o 4 0 0 12392.12 10801.83 221.41 o 6 0 0 127.76 153.38 4.96 o 8 0 0 633.56 577.96 21.97 o 10 0 0 11580.10 12107.15 211.27 o 12 0 0 2812.94 3367.89 63.52 o 14 0 0 16050.16 16372.36 286.10 o 16 0 0 3888.55 4217.31 80.25 o 18 0 0 3009.48 3053.67 61.46 o 20 0 0 33.32 22.94 8.05 o 22 0 0 2437.25 2542.20 82.81 o 24 0 0 795.55 729.39 37.29 o 26 0 0 41.23 50.07 13.13 o 28 0 0 427.86 445.76 30.99 o 30 0 0 515.13 524.55 35.02 o 32 0 0 142.25 168.08 23.64 o 1 1 0 1296.40 1476.31 31.08 o 3 1 0 9621.56 9302.62 101.62 o 5 1 0 9325.85 9523.42 116.34 o 7 1 0 7136.03 6912.02 86.04 o 9 1 0 21593.28 22291.26 269.93 o 11 1 0 1666.53 1622.30 26.00 o 13 1 0 133.49 113.77 5.90 o 15 1 0 4141.69 4555.29 54.35 o 17 1 0 854.90 960.64 18.69 o 19 1 0 434.36 393.61 16.58 o 21 1 0 309.44 298.46 11.90 o 23 1 0 0.08 0.00 6.24 o 25 1 0 94.32 79.00 10.52 o 27 1 0 1080.36 974.80 33.10 o 29 1 0 112.39 126.48 20.22 o 31 1 0 11.75 15.56 9.63 o 0 2 0 10955.46 10707.22 187.31 o 2 2 0 160799.80 169727.31 2587.75 o 4 2 0 495.98 623.17 21.00 o 6 2 0 1576.85 1546.24 19.51 o 8 2 0 1295.56 1295.14 17.16 o 10 2 0 83.27 94.72 4.58 o 12 2 0 158.37 196.87 6.75 o 14 2 0 124.19 171.24 7.76 o 16 2 0 290.80 283.19 9.12 o 18 2 0 11.19 9.13 3.16 o 20 2 0 587.89 550.80 16.53 o 22 2 0 586.14 606.23 16.24 o 24 2 0 102.29 129.22 8.68 o 26 2 0 30.71 32.46 7.61 o 28 2 0 27.20 46.69 9.03 o 30 2 0 86.19 90.57 12.38 o 1 3 0 22.26 20.93 2.22 o 3 3 0 710.09 721.10 13.47 o 5 3 0 5872.15 5774.08 65.73 o 7 3 0 481.76 523.21 12.32 o 9 3 0 2184.93 1813.44 24.91 o 11 3 0 1137.17 1168.45 19.79 o 13 3 0 4746.93 4872.57 65.90 o 15 3 0 0.37 0.47 3.40 o 17 3 0 4.45 2.21 2.66 o 19 3 0 1511.16 1550.21 28.23 o 21 3 0 2.07 4.50 3.48 o 23 3 0 860.59 796.85 19.70 o 25 3 0 189.02 176.46 10.34 o 27 3 0 153.09 185.38 13.26 o 29 3 0 83.07 70.74 9.41 o 0 4 0 9778.28 11612.69 295.01 o 2 4 0 567.82 582.38 13.00 o 4 4 0 1788.80 1840.04 44.73 o 6 4 0 332.95 306.89 8.49 o 8 4 0 0.25 1.77 2.44 o 10 4 0 1030.73 1159.57 17.78 o 12 4 0 240.80 286.41 11.15 o 14 4 0 422.34 426.24 23.83 o 16 4 0 38.75 22.69 8.52 o 18 4 0 474.21 461.87 16.35 o 20 4 0 8.68 2.40 4.10 o 22 4 0 291.00 279.76 19.47 o 24 4 0 69.74 79.42 9.48 o 26 4 0 9.19 7.48 5.88 o 28 4 0 2.55 4.34 4.71 o 1 5 0 269.19 297.36 13.85 o 3 5 0 205.67 164.44 15.20 o 5 5 0 1031.24 1044.84 24.40 o 7 5 0 312.61 326.91 17.67 o 9 5 0 6.75 7.91 5.44 o 11 5 0 200.98 240.98 11.34 o 13 5 0 360.29 351.63 13.52 o 15 5 0 40.59 34.21 5.99 o 17 5 0 71.52 96.58 9.02 o 19 5 0 50.60 54.05 7.44 o 21 5 0 95.87 94.70 9.94 o 23 5 0 0.29 1.69 5.02 o 25 5 0 2.00 9.50 5.79 o 0 6 0 1591.48 1491.70 55.68 o 2 6 0 34.85 21.77 10.50 o 4 6 0 166.51 163.75 10.42 o 6 6 0 21.02 13.50 6.98 o 8 6 0 1100.55 1028.11 33.11 o 10 6 0 94.24 122.84 13.31 o 12 6 0 217.64 222.90 17.16 o 14 6 0 1114.84 1180.00 37.94 o 16 6 0 105.91 105.54 13.18 o 18 6 0 207.95 264.44 19.60 o 20 6 0 0.01 3.40 6.32 o 22 6 0 117.71 121.03 15.27 o 1 7 0 100.11 99.02 9.21 o 3 7 0 22.37 15.64 6.49 o 5 7 0 123.67 98.55 11.98 o 7 7 0 192.40 150.02 14.60 o 9 7 0 877.90 748.93 29.63 o 11 7 0 127.47 108.67 13.59 o 13 7 0 2.30 2.79 7.10 o 15 7 0 35.93 40.71 11.64 o 17 7 0 35.93 40.01 9.32 o 0 8 0 369.19 344.13 19.62 o 2 8 0 38.95 36.80 11.56 o 4 8 0 31.77 31.61 8.37 o 6 8 0 0.15 0.00 8.75 o 8 8 0 6.44 15.85 7.11 o 10 8 0 3.26 19.13 8.32 o -31 1 1 74.71 78.86 17.16 o -29 1 1 28.19 34.20 8.59 o -27 1 1 59.12 58.53 9.74 o -25 1 1 1373.45 1391.43 39.48 o -23 1 1 13201.70 13575.86 247.04 o -21 1 1 3576.48 3466.80 64.71 o -19 1 1 30.94 16.91 3.67 o -17 1 1 505.31 535.98 10.19 o -15 1 1 261.11 290.76 9.33 o -13 1 1 4.72 19.31 1.92 o -11 1 1 90.63 106.90 6.00 o -9 1 1 11536.88 11761.90 144.46 o -7 1 1 1072.86 921.45 14.28 o -5 1 1 13414.37 13763.87 149.68 o -3 1 1 8243.85 9036.07 98.58 o -1 1 1 6656.13 8015.37 98.85 o 1 1 1 9340.55 10710.03 152.22 o 3 1 1 616.21 795.27 11.71 o 5 1 1 20360.76 21405.52 258.08 o 7 1 1 4005.08 4017.13 51.84 o 9 1 1 22576.70 23335.42 282.63 o 11 1 1 2479.29 2738.18 33.55 o 13 1 1 8577.79 9134.12 102.89 o 15 1 1 2341.57 2481.83 32.10 o 17 1 1 78.87 55.34 4.84 o 19 1 1 8315.13 7968.77 121.19 o 21 1 1 7969.66 8131.38 124.71 o 23 1 1 901.09 885.85 29.45 o 25 1 1 1635.33 1706.15 68.81 o 27 1 1 1311.68 1249.84 41.32 o 29 1 1 122.92 125.94 22.59 o 31 1 1 366.95 442.00 23.56 o -32 2 1 34.04 56.46 19.70 o -30 2 1 27.30 34.86 8.04 o -28 2 1 72.77 91.83 11.39 o -26 2 1 44.66 46.28 8.54 o -24 2 1 120.41 129.26 8.47 o -22 2 1 651.68 626.78 17.36 o -20 2 1 60.34 59.13 5.54 o -18 2 1 3097.98 2859.23 112.05 o -16 2 1 36.54 40.37 4.06 o -14 2 1 2117.82 1868.88 29.22 o -12 2 1 3898.60 3566.10 48.83 o -10 2 1 2959.24 2859.58 39.50 o -8 2 1 4233.23 4318.28 49.85 o -6 2 1 4269.28 3914.85 45.01 o -4 2 1 771.60 1197.50 21.59 o -2 2 1 22803.86 23393.09 284.72 o 0 2 1 34004.09 32512.90 456.31 o 2 2 1 71769.83 78094.76 1090.26 o 4 2 1 20350.32 20567.00 222.88 o 6 2 1 4.70 15.99 6.48 o 8 2 1 231.63 191.05 5.81 o 10 2 1 210.38 141.75 5.43 o 12 2 1 142.45 174.73 6.59 o 14 2 1 374.42 396.46 10.52 o 16 2 1 95.76 111.89 7.99 o 18 2 1 2918.33 2897.66 58.24 o 20 2 1 17.09 18.60 4.45 o 22 2 1 484.22 450.81 21.44 o 24 2 1 1175.34 1209.51 30.35 o 26 2 1 20.96 29.72 7.92 o 28 2 1 31.21 27.31 8.54 o 30 2 1 11.37 18.17 7.18 o -29 3 1 0.87 13.02 6.59 o -27 3 1 53.50 64.34 8.64 o -25 3 1 1463.32 1529.16 30.40 o -23 3 1 1233.96 1270.92 35.58 o -21 3 1 914.71 861.41 19.75 o -19 3 1 166.14 182.71 8.57 o -17 3 1 302.24 279.72 10.89 o -15 3 1 3.58 2.35 2.28 o -13 3 1 687.00 682.52 26.94 o -11 3 1 2958.51 3028.49 38.30 o -9 3 1 406.28 372.69 11.83 o -7 3 1 1328.44 1188.22 16.51 o -5 3 1 242.80 274.18 5.64 o -3 3 1 25.90 65.46 2.65 o -1 3 1 6139.27 6173.20 77.80 o 1 3 1 4454.17 4562.78 68.46 o 3 3 1 4611.49 4898.90 73.43 o 5 3 1 1241.33 1099.97 15.34 o 7 3 1 44.31 75.63 4.95 o 9 3 1 338.69 320.37 6.87 o 11 3 1 179.35 230.69 7.71 o 13 3 1 128.28 137.86 6.64 o 15 3 1 542.35 525.58 27.32 o 17 3 1 630.09 624.80 15.23 o 19 3 1 598.18 629.46 16.12 o 21 3 1 1025.34 1077.77 23.21 o 23 3 1 935.43 972.71 22.51 o 25 3 1 364.48 353.48 15.21 o 27 3 1 83.32 106.92 10.71 o 29 3 1 29.25 54.17 10.98 o -28 4 1 4.98 9.40 4.98 o -26 4 1 204.20 224.76 14.40 o -24 4 1 108.28 121.52 11.06 o -22 4 1 79.60 75.92 8.53 o -20 4 1 155.33 170.77 11.22 o -18 4 1 1242.44 1238.38 28.90 o -16 4 1 2.00 7.15 3.52 o -14 4 1 1240.78 1157.13 49.48 o -12 4 1 293.06 198.05 9.22 o -10 4 1 402.64 458.28 12.43 o -8 4 1 3366.81 3276.80 46.15 o -6 4 1 1149.47 1107.32 19.12 o -4 4 1 2033.98 2090.17 30.95 o -2 4 1 4068.98 4378.18 66.79 o 0 4 1 22193.84 23167.27 328.66 o 2 4 1 0.16 8.39 3.51 o 4 4 1 207.83 353.74 9.20 o 6 4 1 3.65 15.49 3.66 o 8 4 1 523.68 611.76 13.24 o 10 4 1 3589.04 3408.84 193.55 o 12 4 1 1402.65 1353.56 28.87 o 14 4 1 2190.45 2250.76 42.73 o 16 4 1 43.35 44.45 6.46 o 18 4 1 1546.96 1553.19 34.40 o 20 4 1 0.02 0.00 3.72 o 22 4 1 260.65 303.69 14.64 o 24 4 1 159.13 163.20 19.61 o 26 4 1 1.37 4.40 5.23 o 28 4 1 0.51 8.93 14.09 o -25 5 1 14.54 25.88 9.52 o -23 5 1 10.54 15.69 5.80 o -21 5 1 41.96 26.40 5.98 o -19 5 1 164.01 195.36 12.18 o -17 5 1 671.01 658.79 20.10 o -15 5 1 44.86 37.76 6.20 o -13 5 1 449.87 437.23 14.91 o -11 5 1 62.94 74.52 6.99 o -9 5 1 5527.50 5397.30 107.32 o -7 5 1 189.36 229.87 10.56 o -5 5 1 2609.09 2566.59 46.06 o -3 5 1 498.17 502.61 15.13 o -1 5 1 237.27 233.68 12.25 o 1 5 1 1839.45 1856.48 43.57 o 3 5 1 2.91 0.00 2.87 o 5 5 1 1387.71 1350.31 28.62 o 7 5 1 26.75 21.12 4.48 o 9 5 1 1048.67 932.08 22.66 o 11 5 1 55.55 30.70 5.18 o 13 5 1 272.00 243.33 13.67 o 15 5 1 411.01 385.57 25.02 o 17 5 1 701.39 652.50 20.59 o 19 5 1 163.78 225.68 13.32 o 21 5 1 415.87 422.11 17.38 o 23 5 1 474.61 531.15 20.33 o 25 5 1 1.79 4.98 5.31 o -22 6 1 10.88 21.21 7.77 o -20 6 1 14.14 44.44 9.83 o -18 6 1 0.27 5.55 6.09 o -16 6 1 38.26 24.34 8.24 o -14 6 1 258.80 257.24 18.37 o -12 6 1 81.27 79.74 21.97 o -10 6 1 280.78 254.25 17.15 o -8 6 1 553.14 477.08 20.98 o -6 6 1 120.23 161.11 10.33 o -4 6 1 517.76 415.09 20.60 o -2 6 1 887.26 866.04 35.30 o 0 6 1 938.14 874.29 27.85 o 2 6 1 1830.49 1749.32 36.51 o 4 6 1 1.16 10.39 4.84 o 6 6 1 15.90 26.88 7.45 o 8 6 1 397.00 369.82 18.95 o 10 6 1 655.54 671.67 32.30 o 12 6 1 370.79 362.71 40.88 o 14 6 1 19.98 41.85 9.21 o 16 6 1 121.50 116.17 14.03 o 18 6 1 8.80 11.38 6.90 o 20 6 1 3.15 4.36 5.67 o 22 6 1 46.74 74.40 12.75 o -19 7 1 22.69 34.59 9.49 o -17 7 1 113.61 79.40 12.64 o -15 7 1 32.66 37.47 9.64 o -13 7 1 7.56 9.96 6.90 o -11 7 1 14.85 18.46 6.87 o -9 7 1 88.98 99.25 12.92 o -7 7 1 16.99 29.00 8.04 o -5 7 1 211.48 210.37 18.21 o -3 7 1 133.76 135.31 10.58 o -1 7 1 13.90 10.37 4.68 o 1 7 1 5.72 20.40 5.38 o 3 7 1 22.73 33.33 6.33 o 5 7 1 145.93 172.15 15.40 o 7 7 1 23.53 17.17 7.61 o 9 7 1 38.35 63.21 10.89 o 11 7 1 34.44 49.45 10.55 o 13 7 1 271.79 290.84 52.17 o 15 7 1 37.77 49.82 11.04 o 17 7 1 0.04 13.84 9.54 o -12 8 1 57.23 83.87 13.09 o -10 8 1 0.70 11.38 7.15 o -8 8 1 1.56 0.00 6.48 o -6 8 1 32.71 39.28 15.23 o -4 8 1 215.01 233.10 26.52 o -2 8 1 23.62 11.45 8.52 o 0 8 1 93.30 126.35 9.84 o 2 8 1 86.49 77.79 11.34 o 4 8 1 105.10 93.23 13.05 o 6 8 1 0.27 3.62 5.93 o 8 8 1 105.63 99.13 14.30 o 10 8 1 375.66 346.34 23.56 o -32 0 2 22.79 26.26 11.21 o -30 0 2 67.80 126.41 19.08 o -28 0 2 31.61 34.32 11.91 o -26 0 2 498.39 459.42 29.24 o -24 0 2 235.71 186.81 19.08 o -22 0 2 2002.96 1894.74 65.13 o -20 0 2 197.39 187.88 9.41 o -18 0 2 1320.99 1322.40 30.86 o -16 0 2 70.80 50.40 4.91 o -14 0 2 13862.04 12680.86 222.78 o -12 0 2 2701.09 2488.34 48.24 o -10 0 2 131.49 161.78 9.98 o -8 0 2 45185.32 44992.49 1083.41 o -6 0 2 11233.03 12299.18 299.92 o -4 0 2 94813.93 104217.77 2503.15 o -2 0 2 5130.30 4816.89 84.67 o 0 0 2 10354.67 9925.86 527.09 o 2 0 2 14511.57 14473.22 202.32 o 4 0 2 79675.34 82463.77 1859.35 o 6 0 2 21860.13 22873.25 317.84 o 8 0 2 27544.11 31408.00 539.77 o 10 0 2 9958.55 9876.57 174.55 o 12 0 2 3920.79 4286.68 80.47 o 14 0 2 1289.22 1069.01 25.70 o 16 0 2 737.70 682.78 19.34 o 18 0 2 3618.36 3708.18 73.82 o 20 0 2 1919.90 1833.81 64.61 o 22 0 2 1704.16 1620.74 61.45 o 24 0 2 590.03 568.84 33.62 o 26 0 2 36.03 56.20 14.18 o 28 0 2 711.83 699.10 40.62 o 30 0 2 50.29 84.91 17.33 o -33 1 2 49.00 40.11 10.46 o -31 1 2 93.33 99.60 19.43 o -29 1 2 37.35 46.20 9.10 o -27 1 2 198.01 188.83 14.61 o -25 1 2 6.05 8.28 6.22 o -23 1 2 1414.35 1335.05 28.85 o -21 1 2 642.53 550.73 15.59 o -19 1 2 108.00 119.30 7.24 o -17 1 2 156.03 136.26 4.88 o -15 1 2 3160.49 3569.83 43.56 o -13 1 2 3120.87 3484.89 47.63 o -11 1 2 2522.43 2841.57 39.01 o -9 1 2 20513.72 20838.57 252.48 o -7 1 2 2179.76 2452.30 29.08 o -5 1 2 11745.35 12318.52 149.44 o -3 1 2 3448.10 3517.20 44.09 o -1 1 2 1592.71 1323.04 17.75 o 1 1 2 6115.94 6042.73 86.65 o 3 1 2 2878.31 2949.21 37.99 o 5 1 2 3018.94 2788.75 39.97 o 7 1 2 483.51 405.49 7.07 o 9 1 2 7378.42 7279.55 81.96 o 11 1 2 1338.61 1352.16 18.76 o 13 1 2 12981.65 13971.56 154.88 o 15 1 2 0.56 3.09 2.18 o 17 1 2 55.59 42.10 4.57 o 19 1 2 2332.01 2289.31 42.34 o 21 1 2 395.31 298.40 18.65 o 23 1 2 14.38 13.51 6.42 o 25 1 2 485.37 476.26 32.57 o 27 1 2 7.16 5.25 6.81 o 29 1 2 102.18 78.45 12.05 o 31 1 2 49.35 43.42 10.64 o -32 2 2 40.23 60.81 11.56 o -30 2 2 54.72 57.81 9.58 o -28 2 2 167.54 159.21 15.49 o -26 2 2 10.76 0.00 5.45 o -24 2 2 17.56 21.40 4.78 o -22 2 2 450.66 449.82 13.38 o -20 2 2 179.49 189.04 8.34 o -18 2 2 181.10 203.85 8.11 o -16 2 2 979.36 913.19 17.78 o -14 2 2 5172.63 5250.60 69.78 o -12 2 2 7443.24 7991.48 101.58 o -10 2 2 628.76 621.32 11.42 o -8 2 2 1583.77 1411.14 18.60 o -6 2 2 761.77 581.56 9.09 o -4 2 2 9987.54 9525.04 104.73 o -2 2 2 150475.09 153771.11 1799.79 o 0 2 2 22637.85 22824.62 278.22 o 2 2 2 80485.91 84551.59 1021.60 o 4 2 2 507.18 568.75 11.86 o 6 2 2 277.91 311.43 7.57 o 8 2 2 7829.50 7532.15 84.75 o 10 2 2 2206.87 2587.63 37.03 o 12 2 2 643.63 621.99 13.36 o 14 2 2 5048.26 5448.64 73.24 o 16 2 2 196.09 205.73 8.39 o 18 2 2 61.81 83.53 6.53 o 20 2 2 1033.57 1087.92 22.73 o 22 2 2 0.09 1.01 3.19 o 24 2 2 467.83 449.55 17.59 o 26 2 2 7.36 20.24 7.08 o 28 2 2 156.36 158.96 15.15 o 30 2 2 60.18 82.13 11.95 o -31 3 2 196.96 213.92 16.95 o -29 3 2 545.02 572.61 21.12 o -27 3 2 15.82 15.19 4.69 o -25 3 2 637.62 569.61 19.41 o -23 3 2 2421.38 2532.38 42.08 o -21 3 2 3066.77 2784.44 93.72 o -19 3 2 663.97 693.50 16.25 o -17 3 2 698.85 648.70 14.96 o -15 3 2 451.21 331.10 9.69 o -13 3 2 910.76 1146.88 17.25 o -11 3 2 190.62 254.99 7.38 o -9 3 2 6821.99 6689.00 76.95 o -7 3 2 438.21 354.06 7.11 o -5 3 2 6251.45 6025.18 68.41 o -3 3 2 12.82 19.36 1.70 o -1 3 2 1112.53 1068.00 21.50 o 1 3 2 4016.45 4126.33 62.73 o 3 3 2 3499.61 3811.04 58.67 o 5 3 2 534.53 425.37 9.73 o 7 3 2 940.84 1005.91 14.91 o 9 3 2 1352.30 1269.34 18.12 o 11 3 2 100.53 121.46 5.91 o 13 3 2 366.40 327.77 11.52 o 15 3 2 1820.50 1662.56 61.83 o 17 3 2 683.95 668.59 16.56 o 19 3 2 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