#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018954.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_2018954_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' _publ_section_title ; Hydrogen bonding in two ammonium salts of 5-sulfosalicylic acid: ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate and triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate ; _journal_coeditor_code FG3289 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 534 _journal_page_last 537 _journal_volume 69 _journal_year 2013 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.990 _cell_angle_gamma 90.000 _cell_length_a 18.7682 _cell_length_b 5.0027 _cell_length_c 21.2122 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file fg3289IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs10gs14 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.28 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 -6 0 63.67 96.18 29.33 o 2 -6 0 19.34 28.85 24.04 o 4 -6 0 149.55 185.63 44.42 o 1 -5 0 366.00 362.82 21.98 o 3 -5 0 414.50 462.75 23.53 o 5 -5 0 393.08 371.13 28.11 o 7 -5 0 372.30 387.29 37.54 o 9 -5 0 677.97 667.02 50.72 o 11 -5 0 275.72 319.63 38.05 o 13 -5 0 598.80 574.70 64.07 o 0 -4 0 2486.81 2491.84 50.13 o 2 -4 0 985.84 922.88 24.57 o 4 -4 0 58.80 63.61 15.65 o 6 -4 0 1664.54 1698.94 51.38 o 8 -4 0 3698.14 3811.68 102.68 o 10 -4 0 403.56 445.45 57.97 o 12 -4 0 1019.64 977.15 69.42 o 14 -4 0 150.28 150.27 52.62 o 16 -4 0 5.99 15.76 49.84 o 1 -3 0 935.74 920.56 16.43 o 3 -3 0 1226.66 1236.34 29.37 o 5 -3 0 1380.82 1390.23 37.13 o 7 -3 0 3313.75 3413.05 33.61 o 9 -3 0 675.10 667.87 17.45 o 11 -3 0 3893.68 3794.32 91.88 o 13 -3 0 1891.71 1884.55 44.96 o 15 -3 0 220.22 194.90 46.36 o 17 -3 0 71.02 41.64 46.51 o 19 -3 0 230.70 251.82 53.31 o 0 -2 0 6234.90 6710.63 43.45 o 2 -2 0 644.30 685.67 16.81 o 4 -2 0 1774.10 1663.64 46.88 o 6 -2 0 3791.40 4096.79 32.42 o 8 -2 0 2237.06 2006.55 94.97 o 10 -2 0 220.01 252.09 21.73 o 12 -2 0 252.11 232.71 24.52 o 14 -2 0 6528.56 6685.54 106.54 o 16 -2 0 403.90 425.48 40.08 o 18 -2 0 37.30 26.13 27.42 o 20 -2 0 541.55 522.04 55.73 o 3 -1 0 902.19 924.08 42.28 o 5 -1 0 7104.82 7123.86 39.35 o 7 -1 0 7569.80 8391.08 126.15 o 9 -1 0 9238.66 9340.83 179.13 o 11 -1 0 560.57 487.00 22.50 o 13 -1 0 4637.52 4403.15 58.29 o 15 -1 0 155.94 129.93 24.61 o 17 -1 0 384.20 405.12 28.61 o 19 -1 0 506.97 522.04 54.91 o 21 -1 0 716.06 793.32 61.81 o 4 0 0 18724.77 19579.14 386.11 o 6 0 0 605.66 507.84 29.50 o 8 0 0 3718.97 3473.51 35.35 o 10 0 0 6532.10 6769.94 59.52 o 12 0 0 182.68 166.43 8.28 o 14 0 0 860.59 854.77 46.03 o 16 0 0 56.00 71.55 37.51 o 18 0 0 381.96 411.76 51.66 o 20 0 0 15.79 13.64 38.53 o 22 0 0 150.73 188.53 53.68 o 1 1 0 4316.32 4812.72 52.30 o 3 1 0 881.37 908.44 10.34 o 5 1 0 7190.61 7200.54 37.82 o 7 1 0 7702.56 8433.13 136.38 o 9 1 0 9231.34 9656.39 198.98 o 11 1 0 529.24 546.05 18.87 o 13 1 0 4617.56 4459.15 46.44 o 15 1 0 156.82 144.42 38.66 o 17 1 0 389.00 398.54 45.50 o 19 1 0 502.94 493.03 53.72 o 21 1 0 699.49 822.65 69.25 o 0 2 0 6235.67 7001.93 82.67 o 2 2 0 644.96 663.35 15.70 o 4 2 0 1772.95 1679.16 15.85 o 6 2 0 3859.71 4122.76 39.00 o 8 2 0 2244.15 2152.15 25.85 o 10 2 0 206.41 223.87 18.70 o 12 2 0 224.75 232.24 20.46 o 14 2 0 6528.66 6788.70 71.69 o 16 2 0 413.23 400.94 49.42 o 18 2 0 43.45 8.42 35.77 o 20 2 0 530.54 616.06 61.07 o 1 3 0 995.12 959.45 61.66 o 3 3 0 1254.62 1284.69 23.47 o 5 3 0 1358.70 1346.07 48.41 o 7 3 0 3366.71 3388.30 42.82 o 9 3 0 688.68 659.87 44.73 o 11 3 0 3937.69 3829.30 60.23 o 13 3 0 1838.87 1822.41 45.31 o 15 3 0 211.18 202.40 43.79 o 17 3 0 70.59 69.15 43.30 o 19 3 0 234.99 246.24 48.91 o 0 4 0 2505.82 2526.15 78.10 o 2 4 0 987.24 947.97 39.03 o 4 4 0 58.51 66.07 13.71 o 6 4 0 1670.79 1662.20 30.34 o 8 4 0 3639.85 3741.19 52.12 o 10 4 0 402.66 362.98 25.37 o 12 4 0 1011.90 1060.27 40.82 o 14 4 0 150.08 146.97 27.58 o 16 4 0 7.56 21.60 44.54 o 1 5 0 338.91 382.55 37.60 o 3 5 0 424.82 431.27 35.85 o 5 5 0 391.99 392.50 30.45 o 7 5 0 367.95 374.31 36.94 o 9 5 0 677.13 710.11 43.89 o 11 5 0 281.09 328.38 40.61 o 13 5 0 601.38 614.85 47.40 o 0 6 0 65.80 112.79 49.20 o 2 6 0 17.72 65.05 36.14 o 4 6 0 152.72 220.38 57.42 o -4 -6 1 171.80 155.65 33.16 o -2 -6 1 26.37 36.11 24.10 o 0 -6 1 124.77 111.32 21.56 o 2 -6 1 387.82 362.01 29.87 o 4 -6 1 588.16 641.21 44.39 o -13 -5 1 185.32 212.29 38.97 o -11 -5 1 240.57 314.72 40.50 o -9 -5 1 6.43 17.17 32.54 o -7 -5 1 176.16 112.58 33.64 o -5 -5 1 1030.80 1013.88 35.69 o -3 -5 1 304.32 305.99 21.25 o -1 -5 1 552.73 557.10 24.61 o 1 -5 1 230.62 225.89 20.11 o 3 -5 1 1246.13 1279.92 32.67 o 5 -5 1 188.25 218.52 25.61 o 7 -5 1 183.03 211.49 36.09 o 9 -5 1 243.95 287.76 57.83 o 11 -5 1 66.10 105.01 57.72 o 13 -5 1 263.91 218.46 62.33 o -16 -4 1 704.59 743.63 65.74 o -14 -4 1 360.86 390.36 59.16 o -12 -4 1 286.91 293.26 55.97 o -10 -4 1 867.99 796.25 64.00 o -8 -4 1 508.50 530.70 53.72 o -6 -4 1 648.80 594.07 20.83 o -4 -4 1 379.28 410.73 21.49 o -2 -4 1 80.48 76.38 17.41 o 0 -4 1 42.59 45.54 15.71 o 2 -4 1 270.53 264.64 18.08 o 4 -4 1 10.35 23.66 12.99 o 6 -4 1 238.00 235.20 20.55 o 8 -4 1 1060.37 1093.83 67.77 o 10 -4 1 2485.16 2443.44 90.97 o 12 -4 1 2457.10 2480.97 92.29 o 14 -4 1 1406.42 1385.24 76.99 o 16 -4 1 1455.94 1545.54 84.66 o -19 -3 1 1018.40 1090.74 71.85 o -17 -3 1 1306.22 1235.13 70.81 o -15 -3 1 466.20 485.21 54.27 o -13 -3 1 44.01 57.31 23.20 o -11 -3 1 5.11 8.80 20.50 o -9 -3 1 250.81 294.47 16.11 o -7 -3 1 534.14 495.69 16.78 o -5 -3 1 3968.25 4063.65 60.38 o -3 -3 1 1646.86 1745.42 48.42 o -1 -3 1 1381.48 1260.15 35.35 o 1 -3 1 3292.20 3311.15 65.01 o 3 -3 1 18.29 28.79 11.92 o 5 -3 1 2488.58 2532.73 33.01 o 7 -3 1 127.32 119.18 11.22 o 9 -3 1 515.72 475.54 15.34 o 11 -3 1 2273.58 2162.63 43.81 o 13 -3 1 116.83 144.41 24.07 o 15 -3 1 648.29 655.27 57.58 o 17 -3 1 329.17 342.12 54.70 o 19 -3 1 641.82 644.68 63.10 o -20 -2 1 83.46 82.45 44.37 o -18 -2 1 354.93 360.60 32.96 o -16 -2 1 1222.65 1251.35 42.29 o -14 -2 1 4322.34 4345.49 65.41 o -12 -2 1 364.13 353.95 34.21 o -10 -2 1 561.72 554.51 32.89 o -8 -2 1 3005.43 2980.78 52.36 o -6 -2 1 140.31 178.05 12.89 o -4 -2 1 708.01 657.96 12.90 o -2 -2 1 2213.04 2184.93 18.16 o 0 -2 1 5357.34 5518.39 34.77 o 2 -2 1 5899.46 6344.88 67.07 o 4 -2 1 11202.23 11515.93 93.48 o 6 -2 1 3490.68 3531.97 39.50 o 8 -2 1 926.54 919.81 42.89 o 10 -2 1 957.31 894.09 37.64 o 12 -2 1 576.87 559.80 29.15 o 14 -2 1 0.51 -10.07 24.88 o 16 -2 1 792.06 798.36 37.39 o 18 -2 1 256.20 239.54 30.26 o 20 -2 1 82.44 69.87 43.25 o -21 -1 1 24.23 22.23 39.88 o -19 -1 1 720.33 748.86 59.11 o -17 -1 1 334.37 299.10 36.78 o -15 -1 1 2036.35 2099.31 45.77 o -13 -1 1 1784.73 1849.12 102.38 o -11 -1 1 325.85 311.50 12.98 o -9 -1 1 1917.17 1881.43 42.42 o -7 -1 1 10430.16 10492.12 89.12 o -5 -1 1 23184.81 22122.57 234.45 o -3 -1 1 15746.35 15044.03 136.74 o -1 -1 1 6837.35 7145.34 47.58 o 1 -1 1 7470.41 7326.14 63.36 o 3 -1 1 6248.23 6011.77 58.03 o 5 -1 1 4751.17 4480.16 66.89 o 7 -1 1 519.71 475.04 15.53 o 9 -1 1 9758.18 9706.73 105.62 o 11 -1 1 3395.26 3260.80 47.83 o 13 -1 1 2250.53 2147.30 43.90 o 15 -1 1 291.19 349.86 27.14 o 17 -1 1 299.02 282.72 27.18 o 19 -1 1 358.29 373.13 50.27 o 21 -1 1 376.66 410.24 55.68 o -22 0 1 100.90 134.87 46.45 o -20 0 1 84.73 144.38 46.96 o -18 0 1 653.17 696.18 58.10 o -16 0 1 116.06 130.30 37.50 o -14 0 1 39.37 39.15 16.01 o -12 0 1 858.89 733.98 22.90 o -10 0 1 9974.78 10853.40 118.91 o -8 0 1 334.75 406.05 32.79 o -6 0 1 1867.61 1962.60 42.19 o -4 0 1 3713.12 4029.63 48.13 o 4 0 1 854.74 848.28 18.50 o 6 0 1 9238.88 9234.78 101.24 o 8 0 1 9898.46 10236.07 77.78 o 10 0 1 883.15 917.89 23.65 o 12 0 1 130.15 104.95 15.55 o 14 0 1 2252.87 2243.64 33.10 o 16 0 1 359.73 338.65 46.67 o 18 0 1 748.39 786.56 59.99 o 20 0 1 1552.01 1660.28 80.42 o 22 0 1 2001.93 2139.92 93.03 o -21 1 1 25.98 68.57 46.34 o -19 1 1 725.60 901.52 65.67 o -17 1 1 331.60 312.49 43.90 o -15 1 1 2002.77 2098.05 77.43 o -13 1 1 1798.47 1825.23 38.06 o -11 1 1 300.05 332.78 15.76 o -9 1 1 1960.86 1934.54 33.99 o -7 1 1 10314.05 10670.32 65.76 o -5 1 1 23212.80 22564.14 94.84 o -3 1 1 15804.97 15131.84 72.85 o -1 1 1 6845.49 7132.81 38.71 o 1 1 1 7490.95 7391.90 33.63 o 3 1 1 6257.78 6007.71 34.13 o 5 1 1 4698.22 4595.86 36.61 o 7 1 1 536.93 493.19 21.58 o 9 1 1 9729.39 9859.57 126.87 o 11 1 1 3348.89 3286.66 72.82 o 13 1 1 2219.85 2139.80 52.66 o 15 1 1 315.71 275.49 43.71 o 17 1 1 298.81 242.26 41.09 o 19 1 1 356.55 380.11 51.49 o 21 1 1 376.51 391.99 53.27 o -20 2 1 82.57 130.17 51.06 o -18 2 1 359.62 389.71 51.97 o -16 2 1 1194.22 1419.27 68.84 o -14 2 1 4381.75 4459.14 127.73 o -12 2 1 352.44 316.22 22.12 o -10 2 1 572.35 531.07 19.76 o -8 2 1 3059.65 2990.72 27.59 o -6 2 1 165.79 191.15 10.07 o -4 2 1 654.71 638.01 13.46 o -2 2 1 2219.17 2260.83 17.09 o 0 2 1 5508.91 5416.87 108.48 o 2 2 1 6156.23 6276.88 64.57 o 4 2 1 11402.49 11369.49 93.17 o 6 2 1 3496.38 3586.59 36.57 o 8 2 1 883.35 969.02 28.85 o 10 2 1 908.74 856.82 27.79 o 12 2 1 561.37 574.71 25.78 o 14 2 1 0.74 8.69 17.02 o 16 2 1 799.77 832.92 58.39 o 18 2 1 256.18 221.50 49.46 o 20 2 1 83.14 59.77 49.32 o -19 3 1 1024.26 1018.05 70.92 o -17 3 1 1289.11 1376.52 70.86 o -15 3 1 452.31 480.72 49.54 o -13 3 1 50.91 65.63 23.16 o -11 3 1 2.95 15.37 22.23 o -9 3 1 262.10 232.59 23.66 o -7 3 1 493.06 509.39 28.04 o -5 3 1 4000.26 3924.29 74.39 o -3 3 1 1635.46 1775.99 35.73 o -1 3 1 1406.77 1347.07 36.22 o 1 3 1 3311.85 3360.68 53.12 o 3 3 1 17.52 30.70 12.14 o 5 3 1 2541.75 2593.72 70.68 o 7 3 1 117.42 122.12 17.02 o 9 3 1 487.51 492.91 27.64 o 11 3 1 2280.58 2221.97 48.31 o 13 3 1 113.20 117.02 23.35 o 15 3 1 645.18 707.53 57.21 o 17 3 1 330.38 426.05 54.19 o 19 3 1 639.82 655.63 64.16 o -16 4 1 696.19 637.65 57.71 o -14 4 1 353.33 407.76 32.56 o -12 4 1 274.75 277.21 27.89 o -10 4 1 878.83 815.27 35.53 o -8 4 1 513.64 520.55 25.45 o -6 4 1 646.00 658.75 21.98 o -4 4 1 370.96 429.13 26.71 o -2 4 1 82.75 96.03 28.21 o 0 4 1 42.25 26.27 27.66 o 2 4 1 272.40 300.41 37.11 o 4 4 1 12.84 25.78 13.66 o 6 4 1 232.99 262.94 21.03 o 8 4 1 1095.13 1096.36 44.97 o 10 4 1 2480.57 2577.07 69.67 o 12 4 1 2401.20 2396.24 55.72 o 14 4 1 1433.98 1474.54 48.07 o 16 4 1 1453.00 1440.89 74.59 o -13 5 1 188.49 209.42 37.76 o -11 5 1 251.25 295.85 37.66 o -9 5 1 8.60 15.28 33.94 o -7 5 1 159.61 166.97 35.54 o -5 5 1 1047.15 1069.20 39.61 o -3 5 1 293.66 337.48 35.00 o -1 5 1 537.04 530.14 39.27 o 1 5 1 210.31 282.28 44.09 o 3 5 1 1234.08 1374.76 51.88 o 5 5 1 184.55 227.10 35.21 o 7 5 1 186.08 174.80 34.16 o 9 5 1 256.61 257.48 36.21 o 11 5 1 63.39 112.80 36.13 o 13 5 1 262.12 239.27 40.03 o -4 6 1 160.46 237.03 38.96 o -2 6 1 26.16 65.41 36.31 o 0 6 1 126.72 149.93 53.99 o 2 6 1 373.47 382.66 55.49 o 4 6 1 596.91 741.22 67.78 o -4 -6 2 487.01 501.08 41.30 o -2 -6 2 259.30 201.85 27.69 o 0 -6 2 106.38 94.69 26.68 o 2 -6 2 25.95 1.08 23.26 o 4 -6 2 38.86 67.83 31.58 o -13 -5 2 437.77 517.19 47.31 o -11 -5 2 996.35 1051.18 53.19 o -9 -5 2 29.55 67.61 32.02 o -7 -5 2 103.60 87.29 31.65 o -5 -5 2 569.42 552.84 29.84 o -3 -5 2 1596.76 1613.96 34.00 o -1 -5 2 58.37 81.00 18.44 o 1 -5 2 51.13 37.87 18.01 o 3 -5 2 2226.64 2343.29 40.09 o 5 -5 2 1332.18 1247.39 49.08 o 7 -5 2 430.49 478.48 57.13 o 9 -5 2 447.11 417.96 62.76 o 11 -5 2 114.88 120.96 57.75 o -16 -4 2 717.27 740.91 68.94 o -14 -4 2 313.91 276.58 51.48 o -12 -4 2 29.56 29.20 48.02 o -10 -4 2 926.59 896.80 61.25 o -8 -4 2 222.91 239.92 42.81 o -6 -4 2 1280.45 1306.13 29.21 o -4 -4 2 1350.59 1390.97 30.87 o -2 -4 2 1686.45 1758.83 34.78 o 0 -4 2 45.03 45.73 17.50 o 2 -4 2 658.70 588.91 31.79 o 4 -4 2 1880.32 1787.11 28.29 o 6 -4 2 1320.03 1204.30 25.31 o 8 -4 2 1287.01 1355.28 73.63 o 10 -4 2 3129.95 3081.66 99.71 o 12 -4 2 970.04 1031.75 69.11 o 14 -4 2 1806.51 1961.66 88.18 o 16 -4 2 309.28 342.66 56.30 o -19 -3 2 608.40 641.12 63.58 o -17 -3 2 371.99 356.21 52.62 o -15 -3 2 930.04 978.58 64.87 o -13 -3 2 561.85 559.82 38.77 o -11 -3 2 3374.77 3233.67 63.91 o -9 -3 2 1802.82 1718.04 27.63 o -7 -3 2 1484.18 1444.53 20.27 o -5 -3 2 4300.66 4286.68 49.65 o -3 -3 2 1464.28 1502.71 33.79 o -1 -3 2 3770.72 3697.48 73.42 o 1 -3 2 7236.15 7118.76 88.39 o 3 -3 2 755.37 757.14 20.53 o 5 -3 2 934.77 1008.77 30.66 o 7 -3 2 687.25 724.32 17.07 o 9 -3 2 1240.43 1251.63 31.22 o 11 -3 2 993.81 913.36 32.21 o 13 -3 2 374.11 377.33 51.41 o 15 -3 2 500.56 469.03 54.02 o 17 -3 2 1898.01 1999.48 84.90 o 19 -3 2 580.59 632.93 61.68 o -20 -2 2 183.66 170.69 45.73 o -18 -2 2 2392.16 2487.66 57.77 o -16 -2 2 51.12 42.38 26.00 o -14 -2 2 3013.97 2949.98 76.66 o -12 -2 2 554.99 624.64 39.73 o -10 -2 2 2670.00 2768.70 60.08 o -8 -2 2 4114.76 4181.53 61.88 o -6 -2 2 1208.11 1211.08 28.84 o -4 -2 2 2635.02 2709.98 32.56 o -2 -2 2 9321.25 9251.95 37.65 o 0 -2 2 3773.74 3739.69 23.32 o 2 -2 2 62.86 70.34 9.97 o 4 -2 2 392.57 412.47 15.63 o 6 -2 2 1843.41 1769.16 76.92 o 8 -2 2 1966.07 1861.07 34.89 o 10 -2 2 2140.49 2048.50 40.38 o 12 -2 2 121.01 146.40 24.01 o 14 -2 2 2046.62 1937.39 47.80 o 16 -2 2 597.23 590.38 38.70 o 18 -2 2 904.02 915.25 40.83 o 20 -2 2 225.10 253.28 48.58 o -21 -1 2 332.30 451.54 56.89 o -19 -1 2 1185.59 1035.30 64.73 o -17 -1 2 872.63 810.98 35.80 o -15 -1 2 1247.57 1301.16 38.23 o -13 -1 2 541.40 518.98 40.35 o -11 -1 2 3576.73 3657.67 73.41 o -9 -1 2 530.65 505.05 14.90 o -7 -1 2 11771.37 12108.06 45.76 o -5 -1 2 6449.46 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