#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018953.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_2018953_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 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.018 _cell_angle_gamma 90.000 _cell_length_a 11.8476 _cell_length_b 7.2879 _cell_length_c 12.1343 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fg3289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs10gs29 SSAAMM1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.44 _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+1/2' '-x, -y, -z' 'x, -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 1108.94 1153.85 10.23 o 3 0 0 2986.34 2801.99 14.67 o 4 0 0 3922.41 3596.15 25.23 o 5 0 0 305.53 338.97 8.71 o 6 0 0 540.51 564.24 6.35 o 7 0 0 64.68 56.46 4.87 o 8 0 0 311.41 307.44 9.15 o 9 0 0 2502.68 2400.71 25.12 o 10 0 0 839.26 840.47 16.24 o 11 0 0 107.29 106.77 12.91 o 12 0 0 4.30 9.33 9.63 o 13 0 0 250.44 251.93 19.50 o 14 0 0 8.30 8.36 11.50 o 1 1 0 668.97 717.32 13.99 o 2 1 0 12417.59 11023.90 101.43 o 3 1 0 2800.20 2872.38 18.51 o 4 1 0 1488.13 1463.04 10.75 o 5 1 0 16.99 11.54 1.44 o 6 1 0 527.38 465.41 7.21 o 7 1 0 88.63 90.46 4.22 o 8 1 0 124.88 132.46 5.23 o 9 1 0 2790.99 2691.89 20.69 o 10 1 0 156.89 154.35 7.24 o 11 1 0 867.83 908.33 15.93 o 12 1 0 26.72 17.20 6.70 o 13 1 0 131.25 110.68 10.29 o 14 1 0 173.91 176.61 12.62 o 0 2 0 3879.14 3613.93 12.05 o 1 2 0 24.30 32.27 1.74 o 2 2 0 6475.07 6355.25 21.52 o 3 2 0 92.76 114.48 2.81 o 4 2 0 1535.78 1483.20 21.71 o 5 2 0 2258.79 2140.03 13.82 o 6 2 0 431.58 420.79 9.95 o 7 2 0 413.44 402.14 10.17 o 8 2 0 444.80 448.32 8.16 o 9 2 0 105.60 109.87 8.39 o 10 2 0 1.35 9.28 6.23 o 11 2 0 255.20 278.17 12.03 o 12 2 0 420.92 425.07 12.56 o 13 2 0 387.55 422.74 17.00 o 1 3 0 3836.09 3596.76 13.93 o 2 3 0 2054.26 1928.06 15.28 o 3 3 0 4162.68 4107.14 54.82 o 4 3 0 441.46 479.47 7.02 o 5 3 0 53.32 63.94 3.76 o 6 3 0 250.12 251.20 7.46 o 7 3 0 325.39 322.41 11.34 o 8 3 0 1679.89 1725.34 24.77 o 9 3 0 0.72 4.98 5.89 o 10 3 0 365.65 353.11 13.52 o 11 3 0 435.78 461.54 15.72 o 12 3 0 48.27 42.50 8.25 o 13 3 0 140.24 176.51 12.51 o 0 4 0 644.89 541.02 7.24 o 1 4 0 1071.41 1114.15 9.35 o 2 4 0 67.35 80.28 2.34 o 3 4 0 507.06 511.53 6.65 o 4 4 0 943.93 970.90 13.87 o 5 4 0 1983.14 1940.26 37.36 o 6 4 0 343.35 335.26 11.71 o 7 4 0 54.60 57.97 7.66 o 8 4 0 472.11 458.89 14.94 o 9 4 0 172.51 207.07 11.24 o 10 4 0 176.77 169.07 11.02 o 11 4 0 36.65 40.44 8.27 o 12 4 0 526.35 512.90 18.43 o 1 5 0 235.05 235.77 4.07 o 2 5 0 420.29 405.30 5.48 o 3 5 0 2806.23 2812.92 17.25 o 4 5 0 1293.70 1254.60 20.82 o 5 5 0 27.19 38.47 6.71 o 6 5 0 3669.12 3572.65 55.61 o 7 5 0 106.00 118.89 9.64 o 8 5 0 85.24 81.24 8.66 o 9 5 0 85.45 118.55 9.81 o 10 5 0 134.29 139.79 11.51 o 11 5 0 31.61 41.96 9.41 o 0 6 0 1807.62 1643.85 18.16 o 1 6 0 730.00 727.94 10.11 o 2 6 0 43.49 43.17 3.84 o 3 6 0 2006.51 1920.28 23.23 o 4 6 0 157.45 161.93 7.88 o 5 6 0 1115.68 1128.16 17.58 o 6 6 0 6.80 11.06 6.87 o 7 6 0 3.58 6.13 7.05 o 8 6 0 555.66 602.00 40.75 o 9 6 0 283.60 307.17 19.75 o 10 6 0 0.43 5.58 7.11 o 1 7 0 620.04 586.43 9.78 o 2 7 0 171.46 163.47 5.91 o 3 7 0 137.77 144.67 5.69 o 4 7 0 19.50 26.38 5.48 o 5 7 0 79.85 70.47 6.69 o 6 7 0 639.67 660.00 15.37 o 7 7 0 189.73 200.10 9.91 o 8 7 0 126.75 132.92 11.11 o 0 8 0 20.98 16.65 6.73 o 1 8 0 36.33 34.84 5.07 o 2 8 0 47.59 49.81 6.23 o 3 8 0 402.88 402.86 16.33 o 4 8 0 13.12 10.90 6.37 o 5 8 0 245.46 258.86 12.80 o 6 8 0 163.14 175.78 12.92 o -14 1 1 12.31 11.72 8.12 o -13 1 1 124.71 121.14 10.12 o -12 1 1 10.08 6.37 5.25 o -11 1 1 37.11 41.43 5.37 o -10 1 1 232.15 240.69 7.73 o -9 1 1 447.36 454.46 9.41 o -8 1 1 11.93 19.35 3.62 o -7 1 1 124.98 119.43 4.88 o -6 1 1 298.00 397.79 6.48 o -5 1 1 179.89 216.44 4.64 o -4 1 1 1356.81 1319.99 9.93 o -3 1 1 2.30 5.57 1.58 o -2 1 1 42.25 68.30 3.16 o -1 1 1 594.99 569.77 5.14 o 0 1 1 3433.62 3235.05 16.52 o 1 1 1 2329.20 2327.09 10.02 o 2 1 1 341.00 326.29 6.45 o 3 1 1 4703.91 4548.12 23.72 o 4 1 1 7392.14 7641.02 50.82 o 5 1 1 1016.95 1093.81 8.96 o 6 1 1 656.37 659.77 7.92 o 7 1 1 185.88 179.39 5.47 o 8 1 1 14.61 14.31 3.02 o 9 1 1 386.92 373.77 7.21 o 10 1 1 329.13 336.50 9.87 o 11 1 1 95.10 105.60 15.35 o 12 1 1 1.53 4.40 5.75 o 13 1 1 83.79 102.07 9.85 o -13 2 1 45.39 44.14 6.61 o -12 2 1 17.24 23.84 6.68 o -11 2 1 4.71 2.96 6.27 o -10 2 1 3.89 4.66 6.26 o -9 2 1 17.34 19.36 3.96 o -8 2 1 62.57 55.29 4.26 o -7 2 1 61.49 65.18 4.83 o -6 2 1 350.70 366.94 12.09 o -5 2 1 3758.21 3851.79 23.34 o -4 2 1 1727.85 1735.80 16.07 o -3 2 1 0.00 1.86 2.33 o -2 2 1 71.58 65.36 2.08 o -1 2 1 209.97 191.49 2.48 o 0 2 1 113.29 115.31 1.82 o 1 2 1 31.09 25.10 1.22 o 2 2 1 3.25 4.35 1.48 o 3 2 1 872.20 932.58 6.35 o 4 2 1 23.48 28.91 2.62 o 5 2 1 1.15 0.72 1.20 o 6 2 1 141.26 166.56 3.78 o 7 2 1 319.98 317.82 6.81 o 8 2 1 26.50 28.67 5.91 o 9 2 1 118.81 97.59 7.98 o 10 2 1 54.32 49.91 7.34 o 11 2 1 326.29 305.85 10.56 o 12 2 1 161.03 193.52 13.75 o 13 2 1 1.15 0.13 6.83 o -13 3 1 4.02 5.61 7.06 o -12 3 1 0.04 1.96 7.13 o -11 3 1 290.56 259.03 12.49 o -10 3 1 137.11 113.49 9.27 o -9 3 1 11.73 18.69 6.35 o -8 3 1 130.40 166.49 13.57 o -7 3 1 243.11 244.35 8.71 o -6 3 1 31.01 22.18 4.67 o -5 3 1 173.10 188.21 6.82 o -4 3 1 310.19 296.11 7.50 o -3 3 1 625.31 680.86 12.31 o -2 3 1 606.12 651.59 6.09 o -1 3 1 1405.23 1566.90 12.14 o 0 3 1 3442.44 3576.15 11.68 o 1 3 1 102.57 105.33 2.02 o 2 3 1 712.83 740.86 5.57 o 3 3 1 155.16 147.03 3.07 o 4 3 1 268.13 278.60 3.85 o 5 3 1 224.17 222.73 3.66 o 6 3 1 154.20 143.13 4.67 o 7 3 1 8.67 8.99 5.88 o 8 3 1 18.74 22.97 6.81 o 9 3 1 3.71 8.33 6.82 o 10 3 1 197.58 148.15 10.10 o 11 3 1 123.59 133.18 10.29 o 12 3 1 31.41 28.03 7.79 o 13 3 1 58.29 62.78 9.42 o -12 4 1 38.78 53.95 9.24 o -11 4 1 82.28 81.28 9.20 o -10 4 1 41.21 41.57 8.26 o -9 4 1 290.27 276.51 12.25 o -8 4 1 31.14 27.40 6.85 o -7 4 1 88.07 90.71 6.71 o -6 4 1 137.82 134.52 7.12 o -5 4 1 380.37 381.30 9.52 o -4 4 1 2.14 2.99 3.92 o -3 4 1 2030.58 2026.82 27.88 o -2 4 1 1550.31 1603.09 13.48 o -1 4 1 84.29 80.88 2.83 o 0 4 1 672.78 741.49 6.86 o 1 4 1 1720.47 1860.98 9.49 o 2 4 1 5.80 5.69 1.71 o 3 4 1 37.14 39.40 2.60 o 4 4 1 222.88 216.03 13.76 o 5 4 1 73.31 73.37 3.27 o 6 4 1 210.51 237.61 13.84 o 7 4 1 10.36 12.17 6.28 o 8 4 1 323.53 279.07 12.17 o 9 4 1 0.05 1.31 6.76 o 10 4 1 71.05 62.61 8.69 o 11 4 1 32.76 39.35 8.06 o 12 4 1 82.09 84.20 10.22 o -11 5 1 7.03 5.77 7.73 o -10 5 1 3.10 6.88 6.87 o -9 5 1 485.90 442.20 15.87 o -8 5 1 101.53 103.16 8.97 o -7 5 1 222.79 220.56 19.01 o -6 5 1 645.80 625.42 13.41 o -5 5 1 516.56 502.97 11.81 o -4 5 1 133.67 131.36 6.87 o -3 5 1 743.20 702.65 8.93 o -2 5 1 177.67 181.46 4.42 o -1 5 1 969.75 976.22 8.93 o 0 5 1 73.48 83.38 3.15 o 1 5 1 133.66 137.80 3.31 o 2 5 1 35.58 32.53 2.72 o 3 5 1 0.05 1.54 2.21 o 4 5 1 896.17 896.31 26.36 o 5 5 1 24.20 20.61 6.28 o 6 5 1 394.14 388.29 13.63 o 7 5 1 0.00 4.41 6.45 o 8 5 1 1.69 6.32 7.22 o 9 5 1 20.74 20.42 7.74 o 10 5 1 0.00 7.56 7.41 o 11 5 1 19.80 11.24 7.87 o -10 6 1 52.30 72.30 10.26 o -9 6 1 49.43 47.25 8.62 o -8 6 1 4.67 9.28 6.97 o -7 6 1 13.07 13.53 6.82 o -6 6 1 4.37 9.33 6.51 o -5 6 1 1056.72 1021.00 17.23 o -4 6 1 0.37 1.28 3.96 o -3 6 1 168.34 166.55 5.55 o -2 6 1 24.60 18.93 3.18 o -1 6 1 0.07 2.59 2.79 o 0 6 1 9.47 6.35 2.56 o 1 6 1 2.13 3.67 2.47 o 2 6 1 115.14 107.55 3.87 o 3 6 1 824.22 819.52 11.70 o 4 6 1 280.59 278.67 9.68 o 5 6 1 8.96 8.48 5.12 o 6 6 1 3.44 8.07 7.36 o 7 6 1 41.19 44.82 8.24 o 8 6 1 4.93 8.82 6.76 o 9 6 1 0.01 5.18 6.87 o 10 6 1 29.51 39.84 9.43 o -9 7 1 92.90 94.41 10.26 o -8 7 1 21.64 23.19 8.11 o -7 7 1 78.82 84.08 14.31 o -6 7 1 5.34 6.99 5.22 o -5 7 1 54.67 61.87 6.41 o -4 7 1 2.36 4.76 4.73 o -3 7 1 38.96 35.45 4.37 o -2 7 1 0.00 1.36 4.21 o -1 7 1 4.67 6.44 3.27 o 0 7 1 80.89 80.78 4.33 o 1 7 1 6.40 6.99 3.45 o 2 7 1 0.76 1.78 3.46 o 3 7 1 62.45 68.27 5.72 o 4 7 1 55.89 41.97 5.49 o 5 7 1 227.00 238.60 10.06 o 6 7 1 38.09 41.65 6.72 o 7 7 1 139.35 147.03 9.37 o 8 7 1 1.07 4.03 6.07 o -6 8 1 0.04 1.11 7.71 o -5 8 1 12.66 12.06 7.63 o -4 8 1 0.35 -5.18 13.32 o -3 8 1 115.81 134.83 10.56 o -2 8 1 7.34 8.80 5.28 o -1 8 1 122.80 115.37 11.93 o 0 8 1 18.77 31.26 4.96 o 1 8 1 106.97 108.26 6.47 o 2 8 1 55.51 66.53 11.35 o 3 8 1 2.17 4.72 5.86 o 4 8 1 4.64 1.93 4.67 o 5 8 1 0.53 1.92 4.95 o 6 8 1 278.58 317.72 10.89 o -14 0 2 29.86 48.63 12.35 o -13 0 2 221.56 224.27 17.78 o -12 0 2 492.62 531.19 26.07 o -11 0 2 1141.14 1099.67 20.21 o -10 0 2 1025.50 949.12 17.90 o -9 0 2 409.27 416.03 12.03 o -8 0 2 513.83 489.04 13.27 o -7 0 2 31.71 29.22 4.69 o -6 0 2 153.86 152.77 6.46 o -5 0 2 1228.38 1088.77 15.51 o -4 0 2 639.03 661.86 23.30 o -3 0 2 1284.21 1312.83 16.16 o -2 0 2 126.92 136.23 3.59 o -1 0 2 5729.38 5768.68 75.49 o 0 0 2 4018.21 4086.56 50.99 o 1 0 2 283.51 299.13 4.40 o 2 0 2 4759.77 4492.56 27.61 o 3 0 2 554.84 564.54 5.37 o 4 0 2 3409.15 3067.51 22.14 o 5 0 2 49.63 59.67 2.62 o 6 0 2 1068.77 1047.89 10.21 o 7 0 2 3777.96 3771.73 28.35 o 8 0 2 3682.90 3705.06 20.73 o 9 0 2 42.08 42.73 5.55 o 10 0 2 168.16 156.64 13.76 o 11 0 2 205.88 212.57 16.86 o 12 0 2 312.46 349.13 20.94 o 13 0 2 0.68 0.43 11.12 o -14 1 2 1050.75 1067.01 26.03 o -13 1 2 3.94 4.88 6.03 o -12 1 2 0.63 8.18 5.09 o -11 1 2 78.34 73.28 5.72 o -10 1 2 207.66 219.11 7.77 o -9 1 2 90.38 83.83 5.16 o -8 1 2 0.04 1.88 3.03 o -7 1 2 748.56 730.51 11.28 o -6 1 2 420.96 499.04 8.53 o -5 1 2 835.22 832.02 7.02 o -4 1 2 5276.42 5047.23 15.86 o -3 1 2 4018.13 3683.01 14.34 o -2 1 2 6214.69 5640.04 46.91 o -1 1 2 2700.98 2609.45 16.74 o 0 1 2 2360.04 2257.98 8.40 o 1 1 2 5426.86 5215.72 17.56 o 2 1 2 2379.13 2298.04 15.82 o 3 1 2 2293.24 2153.65 18.10 o 4 1 2 2359.96 2343.35 19.34 o 5 1 2 133.41 108.60 2.85 o 6 1 2 2351.15 2259.38 27.23 o 7 1 2 202.37 195.21 6.76 o 8 1 2 88.12 89.09 3.81 o 9 1 2 523.44 510.81 11.21 o 10 1 2 658.96 652.92 13.03 o 11 1 2 187.08 190.45 11.25 o 12 1 2 354.79 361.56 25.36 o 13 1 2 335.60 362.31 16.08 o -14 2 2 168.56 193.65 13.13 o -13 2 2 884.40 956.15 22.49 o -12 2 2 196.12 201.90 11.47 o -11 2 2 161.73 125.30 9.49 o -10 2 2 308.92 308.70 8.71 o -9 2 2 346.17 341.29 7.85 o -8 2 2 19.02 31.47 4.75 o -7 2 2 545.90 536.54 15.50 o -6 2 2 469.41 509.47 11.33 o -5 2 2 8198.02 8253.47 57.27 o -4 2 2 81.72 120.27 2.65 o -3 2 2 1.36 1.16 1.29 o -2 2 2 796.56 806.57 6.16 o -1 2 2 6953.96 6302.18 66.74 o 0 2 2 5541.93 4985.61 30.58 o 1 2 2 8.56 6.35 1.44 o 2 2 2 977.03 931.90 6.15 o 3 2 2 295.48 395.87 9.50 o 4 2 2 8694.18 8777.58 42.16 o 5 2 2 383.56 490.60 11.33 o 6 2 2 178.43 180.64 8.22 o 7 2 2 72.91 65.19 6.59 o 8 2 2 1133.33 1122.85 27.93 o 9 2 2 1431.15 1452.58 23.02 o 10 2 2 0.22 4.03 4.75 o 11 2 2 48.55 50.48 6.01 o 12 2 2 523.00 547.31 22.76 o 13 2 2 285.44 292.12 14.90 o -13 3 2 244.24 248.20 14.95 o -12 3 2 6.60 9.97 7.44 o -11 3 2 995.71 950.35 21.43 o -10 3 2 334.30 347.92 13.17 o -9 3 2 379.67 334.23 10.40 o -8 3 2 69.57 75.93 6.18 o -7 3 2 1377.52 1445.50 17.57 o -6 3 2 107.82 127.83 6.13 o -5 3 2 10.23 10.37 3.77 o -4 3 2 1078.89 1131.86 22.47 o -3 3 2 57.53 44.54 1.93 o -2 3 2 160.57 160.66 3.21 o -1 3 2 4121.37 4439.42 14.45 o 0 3 2 621.74 666.63 6.85 o 1 3 2 800.75 786.08 6.61 o 2 3 2 373.32 323.54 3.30 o 3 3 2 297.91 299.02 5.63 o 4 3 2 615.57 608.93 7.43 o 5 3 2 177.84 161.81 5.76 o 6 3 2 2412.88 2475.82 18.98 o 7 3 2 581.53 569.51 19.60 o 8 3 2 214.74 198.58 10.49 o 9 3 2 226.64 246.76 11.57 o 10 3 2 1277.37 1216.27 23.58 o 11 3 2 307.67 344.21 27.56 o 12 3 2 0.03 1.33 7.40 o -13 4 2 392.08 376.82 16.38 o -12 4 2 155.42 179.96 11.87 o -11 4 2 63.36 59.80 8.44 o -10 4 2 437.61 428.53 24.78 o -9 4 2 0.26 2.93 5.19 o -8 4 2 976.30 938.93 16.20 o -7 4 2 26.20 20.33 5.29 o -6 4 2 7.34 19.65 4.90 o -5 4 2 1599.18 1544.27 18.01 o -4 4 2 340.30 315.72 8.32 o -3 4 2 138.60 136.60 3.59 o -2 4 2 1367.54 1469.08 9.45 o -1 4 2 445.98 386.86 5.26 o 0 4 2 141.31 107.40 2.98 o 1 4 2 562.63 611.82 6.84 o 2 4 2 76.47 80.43 2.28 o 3 4 2 1598.10 1534.12 11.10 o 4 4 2 3648.81 3531.13 25.48 o 5 4 2 119.11 126.86 5.48 o 6 4 2 1.50 3.59 3.28 o 7 4 2 1153.91 1122.72 21.38 o 8 4 2 10.79 19.91 6.89 o 9 4 2 686.47 653.57 23.79 o 10 4 2 0.62 3.09 6.57 o 11 4 2 39.53 47.20 8.83 o -12 5 2 201.10 235.43 16.96 o -11 5 2 100.60 94.12 9.43 o -10 5 2 264.40 240.95 14.91 o -9 5 2 3.82 6.68 6.79 o -8 5 2 17.72 27.86 8.43 o -7 5 2 27.49 37.04 6.17 o -6 5 2 954.60 942.58 15.95 o -5 5 2 456.49 448.19 10.88 o -4 5 2 108.22 114.08 6.44 o -3 5 2 347.14 335.04 8.94 o -2 5 2 2180.95 2113.51 25.06 o -1 5 2 2.49 1.49 2.36 o 0 5 2 511.27 492.99 6.35 o 1 5 2 4737.28 4574.95 25.33 o 2 5 2 994.71 990.73 8.42 o 3 5 2 298.68 293.82 5.12 o 4 5 2 130.50 138.73 5.09 o 5 5 2 1673.18 1614.25 25.57 o 6 5 2 318.26 342.28 13.48 o 7 5 2 258.38 265.83 12.71 o 8 5 2 109.42 105.16 9.84 o 9 5 2 119.19 129.24 10.84 o 10 5 2 87.96 91.53 9.83 o 11 5 2 64.78 96.48 10.56 o -10 6 2 213.76 258.14 14.25 o -9 6 2 82.64 92.06 9.58 o -8 6 2 1101.70 1067.01 23.45 o -7 6 2 79.11 76.83 7.25 o -6 6 2 89.98 104.78 7.37 o -5 6 2 168.67 155.33 8.33 o -4 6 2 458.73 464.76 9.53 o -3 6 2 117.70 109.30 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