#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180969 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204997.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_2204997_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; The 1:1 proton-transfer compound of 5-sulfosalicylic acid with 4-aminobenzoic acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o313 _journal_page_last o316 _journal_volume 61 _journal_year 2005 _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 95.242 _cell_angle_gamma 90.000 _cell_length_a 32.2635 _cell_length_b 7.6517 _cell_length_c 12.0672 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file bt6575Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs73 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.21 _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 4 0 0 349.70 453.51 22.65 o 6 0 0 6648.05 6508.06 243.01 o 8 0 0 8354.47 7138.26 297.11 o 10 0 0 3566.77 3626.37 147.40 o 12 0 0 20342.93 17516.06 761.34 o 14 0 0 4673.24 4354.69 162.50 o 16 0 0 2332.61 2484.33 162.92 o 18 0 0 9638.87 9408.90 451.85 o 20 0 0 41.86 39.42 4.53 o 22 0 0 847.55 711.95 56.19 o 24 0 0 3208.08 3267.06 230.85 o 26 0 0 46857.46 44349.86 3238.25 o 28 0 0 10284.06 10745.27 814.59 o 30 0 0 79.59 123.29 13.84 o 32 0 0 14.18 4.61 5.87 o 34 0 0 2.00 -0.42 5.45 o 36 0 0 7.94 8.39 7.55 o 38 0 0 819.03 851.71 39.00 o 40 0 0 353.77 356.03 26.84 o 1 1 0 6778.94 7573.95 258.86 o 3 1 0 1442.76 1641.69 51.70 o 5 1 0 13176.99 13621.50 609.82 o 7 1 0 17335.20 16842.01 761.75 o 9 1 0 2604.34 3008.25 125.49 o 11 1 0 12441.07 11701.42 485.76 o 13 1 0 1699.14 1836.34 78.68 o 15 1 0 480.09 525.98 16.89 o 17 1 0 1591.53 1708.69 33.65 o 19 1 0 388.87 335.31 13.69 o 21 1 0 367.59 312.76 11.86 o 23 1 0 6.39 6.53 2.09 o 25 1 0 95.69 87.63 5.75 o 27 1 0 891.80 875.62 36.08 o 29 1 0 47.28 49.79 5.85 o 31 1 0 276.80 266.37 11.10 o 33 1 0 766.49 792.05 28.54 o 35 1 0 190.52 201.91 13.47 o 37 1 0 762.65 791.60 26.39 o 39 1 0 45.81 58.06 11.11 o 41 1 0 3.70 9.11 6.03 o 0 2 0 23822.23 22550.71 96.03 o 2 2 0 19006.06 18898.94 574.98 o 4 2 0 2285.09 2127.38 62.86 o 6 2 0 627.97 733.52 82.63 o 8 2 0 1399.19 1693.07 71.91 o 10 2 0 2158.55 2060.14 111.07 o 12 2 0 150.26 52.04 2.58 o 14 2 0 3392.31 3255.60 181.12 o 16 2 0 8199.12 8317.23 441.58 o 18 2 0 1291.74 1295.59 80.61 o 20 2 0 862.37 795.01 49.99 o 22 2 0 3.43 7.54 2.77 o 24 2 0 1217.16 1142.40 19.93 o 26 2 0 3865.59 3747.92 83.66 o 28 2 0 1457.82 1315.66 23.23 o 30 2 0 533.16 555.32 15.87 o 32 2 0 122.52 126.12 9.17 o 34 2 0 23.82 34.60 5.80 o 36 2 0 46.30 52.84 6.92 o 38 2 0 429.90 476.25 21.34 o 40 2 0 571.39 622.92 25.06 o 1 3 0 11097.04 11820.94 208.21 o 3 3 0 5441.44 5932.44 170.34 o 5 3 0 13.86 48.69 40.34 o 7 3 0 1.12 3.73 1.01 o 9 3 0 7014.40 8264.47 291.81 o 11 3 0 3479.22 3760.92 171.11 o 13 3 0 276.25 236.79 10.71 o 15 3 0 5.43 3.62 1.47 o 17 3 0 2167.32 2555.27 151.36 o 19 3 0 3081.74 2901.61 36.09 o 21 3 0 1262.03 1111.74 23.51 o 23 3 0 2065.30 1872.03 26.01 o 25 3 0 867.30 839.72 18.29 o 27 3 0 402.99 365.37 12.80 o 29 3 0 1686.28 1671.49 37.25 o 31 3 0 375.55 370.77 15.83 o 33 3 0 92.25 93.71 8.45 o 35 3 0 190.58 208.43 11.46 o 37 3 0 934.71 1056.11 26.24 o 39 3 0 3.76 2.43 4.59 o 0 4 0 96.91 113.23 9.23 o 2 4 0 2.21 2.79 1.77 o 4 4 0 5736.57 6050.61 218.10 o 6 4 0 41.32 36.44 4.12 o 8 4 0 781.03 711.32 33.68 o 10 4 0 441.08 493.05 27.55 o 12 4 0 12791.03 14042.39 667.07 o 14 4 0 6019.37 6266.92 409.13 o 16 4 0 2318.96 2769.93 149.67 o 18 4 0 153.90 133.00 7.01 o 20 4 0 84.39 78.11 6.13 o 22 4 0 15.58 17.61 4.74 o 24 4 0 760.49 670.64 17.07 o 26 4 0 415.19 362.22 13.14 o 28 4 0 1133.54 1103.38 23.19 o 30 4 0 10.76 15.22 4.65 o 32 4 0 813.34 829.53 21.60 o 34 4 0 175.17 194.19 14.22 o 36 4 0 9.63 23.71 6.93 o 38 4 0 461.77 582.48 34.39 o 1 5 0 515.46 492.14 11.24 o 3 5 0 1250.83 1440.19 24.48 o 5 5 0 187.55 184.43 7.31 o 7 5 0 67.48 67.65 4.32 o 9 5 0 21.45 21.11 2.85 o 11 5 0 2047.82 2133.98 95.06 o 13 5 0 568.30 635.29 39.53 o 15 5 0 816.55 748.40 47.71 o 17 5 0 940.05 930.39 54.03 o 19 5 0 310.27 305.51 20.02 o 21 5 0 142.13 128.62 10.15 o 23 5 0 340.32 330.68 15.22 o 25 5 0 1.27 1.38 3.55 o 27 5 0 9.04 13.41 4.42 o 29 5 0 98.23 80.96 8.21 o 31 5 0 238.15 258.23 16.15 o 33 5 0 0.97 6.57 5.18 o 35 5 0 14.44 22.37 6.55 o 0 6 0 0.07 1.55 3.40 o 2 6 0 140.26 166.87 7.82 o 4 6 0 2463.57 2723.64 95.27 o 6 6 0 853.36 929.08 35.53 o 8 6 0 0.04 3.00 2.40 o 10 6 0 0.40 8.31 3.43 o 12 6 0 409.87 408.23 15.68 o 14 6 0 0.49 2.35 5.03 o 16 6 0 193.19 217.03 12.28 o 18 6 0 217.61 226.22 12.71 o 20 6 0 45.29 40.46 6.96 o 22 6 0 123.97 127.14 10.50 o 24 6 0 408.48 369.57 14.42 o 26 6 0 4.86 -0.87 3.99 o 28 6 0 177.26 182.40 13.79 o 30 6 0 167.45 162.19 13.63 o 32 6 0 9.58 24.75 7.76 o 1 7 0 438.79 410.79 16.30 o 3 7 0 73.35 59.92 8.18 o 5 7 0 145.89 145.49 10.52 o 7 7 0 1298.28 1223.85 22.57 o 9 7 0 897.29 864.46 19.33 o 11 7 0 170.58 173.03 9.44 o 13 7 0 27.58 23.04 5.78 o 15 7 0 80.35 94.04 9.85 o 17 7 0 675.90 715.63 23.21 o 19 7 0 182.44 189.96 13.01 o 21 7 0 37.99 36.06 10.48 o 23 7 0 4.47 10.24 5.31 o 25 7 0 317.69 281.21 17.19 o 27 7 0 42.01 58.37 9.55 o 0 8 0 2459.52 2436.86 59.55 o 2 8 0 609.38 653.06 22.23 o 4 8 0 69.57 69.12 9.18 o 6 8 0 50.06 48.92 6.61 o 8 8 0 369.35 388.64 14.32 o 10 8 0 818.42 826.92 20.53 o 12 8 0 632.80 622.53 46.97 o 14 8 0 316.89 334.85 17.00 o 16 8 0 765.36 747.71 37.32 o 18 8 0 150.09 143.42 17.19 o 20 8 0 202.12 213.03 21.39 o 22 8 0 17.97 26.75 7.04 o 24 8 0 474.21 538.87 34.39 o 1 9 0 0.01 3.15 4.45 o 3 9 0 37.47 43.18 8.29 o 5 9 0 146.70 138.52 10.00 o 7 9 0 774.48 748.05 21.12 o 9 9 0 298.29 290.19 24.32 o 11 9 0 0.05 3.35 6.29 o 13 9 0 0.67 2.10 7.13 o 15 9 0 68.03 85.13 16.35 o 17 9 0 523.63 520.00 33.55 o -41 1 1 7.45 7.95 5.78 o -39 1 1 12.32 9.40 5.91 o -37 1 1 26.89 27.89 7.12 o -35 1 1 448.54 438.35 19.27 o -33 1 1 53.93 49.91 8.12 o -31 1 1 1323.14 1312.67 32.44 o -29 1 1 1448.36 1398.16 45.97 o -27 1 1 149.87 169.52 8.62 o -25 1 1 1501.27 1410.05 65.18 o -23 1 1 1018.87 1041.87 27.42 o -21 1 1 344.59 317.80 11.24 o -19 1 1 2760.87 2673.92 90.87 o -17 1 1 89.51 111.99 5.64 o -15 1 1 1386.34 1608.31 69.01 o -13 1 1 8520.60 9133.90 378.06 o -11 1 1 5372.91 5681.82 273.53 o -9 1 1 8710.03 9018.67 327.40 o -7 1 1 1099.36 1337.03 51.31 o -5 1 1 6245.45 6631.09 359.16 o -3 1 1 11852.78 11998.36 341.60 o -1 1 1 2106.72 2370.66 65.62 o 1 1 1 2968.59 2948.88 115.35 o 3 1 1 1864.92 2208.79 52.49 o 5 1 1 6782.38 6984.55 216.09 o 7 1 1 378.99 500.90 21.73 o 9 1 1 1444.23 1588.26 43.75 o 11 1 1 2573.53 2810.85 86.59 o 13 1 1 27791.01 27978.31 773.25 o 15 1 1 825.10 830.26 21.55 o 17 1 1 75.42 98.36 4.17 o 19 1 1 260.88 236.59 10.13 o 21 1 1 1575.96 1532.03 36.01 o 23 1 1 141.94 115.76 5.42 o 25 1 1 188.62 197.19 10.11 o 27 1 1 40.27 37.65 5.00 o 29 1 1 90.22 94.98 6.94 o 31 1 1 1037.25 1039.36 30.29 o 33 1 1 1.36 7.81 3.45 o 35 1 1 40.27 56.06 8.42 o 37 1 1 241.46 267.49 15.57 o 39 1 1 761.08 916.64 56.61 o 41 1 1 522.75 622.74 35.65 o -40 2 1 76.31 80.06 13.63 o -38 2 1 18.07 27.88 7.56 o -36 2 1 16.49 14.85 5.94 o -34 2 1 2.36 3.62 3.44 o -32 2 1 395.85 388.43 13.88 o -30 2 1 221.13 214.93 14.68 o -28 2 1 11461.68 11317.09 328.26 o -26 2 1 176.27 160.88 8.55 o -24 2 1 802.70 774.99 19.87 o -22 2 1 4.25 -0.04 2.81 o -20 2 1 1888.41 1856.78 105.89 o -18 2 1 1780.34 1991.65 112.02 o -16 2 1 118.51 72.58 3.31 o -14 2 1 11100.96 12042.43 581.56 o -12 2 1 4835.74 5731.78 274.74 o -10 2 1 2545.74 2761.29 158.90 o -8 2 1 1375.36 1422.33 85.77 o -6 2 1 13120.26 12853.73 427.98 o -4 2 1 20531.14 20615.04 759.47 o -2 2 1 123286.98 88204.46 7661.31 o 0 2 1 41538.52 40420.81 578.08 o 2 2 1 244.15 240.26 6.11 o 4 2 1 852.01 972.82 33.67 o 6 2 1 29.47 22.96 1.82 o 8 2 1 72.17 83.38 5.45 o 10 2 1 55.35 33.85 2.45 o 12 2 1 1293.59 1437.66 59.53 o 14 2 1 719.43 861.20 29.92 o 16 2 1 1284.41 1479.59 63.41 o 18 2 1 3656.83 3651.27 144.53 o 20 2 1 2909.71 2968.01 108.66 o 22 2 1 4560.24 4605.47 188.04 o 24 2 1 2624.87 2384.49 140.25 o 26 2 1 3424.61 3260.80 80.73 o 28 2 1 1147.54 1118.99 25.54 o 30 2 1 18.04 33.92 5.47 o 32 2 1 3.52 7.40 3.68 o 34 2 1 274.86 257.82 12.02 o 36 2 1 371.09 386.11 25.18 o 38 2 1 774.19 802.22 39.42 o 40 2 1 628.33 707.45 38.16 o -39 3 1 1028.96 1065.94 32.88 o -37 3 1 381.96 455.32 16.99 o -35 3 1 269.21 288.75 13.44 o -33 3 1 414.29 387.85 14.76 o -31 3 1 165.93 151.10 9.44 o -29 3 1 834.97 869.24 20.15 o -27 3 1 723.13 725.65 17.89 o -25 3 1 206.54 227.71 12.44 o -23 3 1 665.01 615.46 18.65 o -21 3 1 358.63 311.49 12.90 o -19 3 1 241.82 242.61 18.54 o -17 3 1 101.31 98.09 5.80 o -15 3 1 5354.17 5927.04 333.08 o -13 3 1 12243.70 13126.16 705.24 o -11 3 1 1966.12 2152.57 99.94 o -9 3 1 1618.13 1576.79 80.27 o -7 3 1 4743.30 4765.89 151.67 o -5 3 1 30.58 22.20 2.97 o -3 3 1 1140.23 1299.52 43.50 o -1 3 1 3931.91 4357.83 74.23 o 1 3 1 8752.48 11003.93 104.63 o 3 3 1 675.85 676.96 20.31 o 5 3 1 92.88 175.18 4.48 o 7 3 1 2889.87 2981.42 89.10 o 9 3 1 575.11 625.83 24.45 o 11 3 1 3022.88 3376.38 147.75 o 13 3 1 5240.13 6228.29 283.39 o 15 3 1 324.86 323.92 18.15 o 17 3 1 167.64 130.72 8.32 o 19 3 1 526.25 472.88 12.18 o 21 3 1 11.29 17.58 3.59 o 23 3 1 621.42 540.28 23.49 o 25 3 1 664.40 632.76 16.01 o 27 3 1 0.12 1.47 2.78 o 29 3 1 3538.32 3527.57 82.03 o 31 3 1 1103.32 1082.66 23.10 o 33 3 1 2481.66 2523.56 75.69 o 35 3 1 482.15 523.16 24.95 o 37 3 1 234.91 255.71 16.46 o 39 3 1 181.55 229.06 26.84 o -38 4 1 13.96 30.19 10.90 o -36 4 1 34.09 33.49 6.50 o -34 4 1 1643.04 1675.43 37.24 o -32 4 1 1365.29 1436.03 28.36 o -30 4 1 1936.46 1857.43 31.17 o -28 4 1 482.56 457.07 15.40 o -26 4 1 212.58 213.71 20.55 o -24 4 1 27.28 20.55 5.48 o -22 4 1 2005.73 2068.56 134.80 o -20 4 1 871.13 840.06 57.94 o -18 4 1 4126.30 4381.93 381.40 o -16 4 1 163.59 133.00 7.01 o -14 4 1 2297.63 2394.78 157.82 o -12 4 1 1387.07 1800.08 94.15 o -10 4 1 42.94 33.89 4.52 o -8 4 1 1635.42 1693.12 63.37 o -6 4 1 1805.84 1744.78 62.42 o -4 4 1 161.16 139.70 8.51 o -2 4 1 625.12 793.43 278.05 o 0 4 1 12241.50 12680.22 96.87 o 2 4 1 718.35 752.73 21.64 o 4 4 1 88.24 144.79 5.49 o 6 4 1 7.12 7.14 1.89 o 8 4 1 2385.01 2374.45 60.90 o 10 4 1 30.70 43.39 4.24 o 12 4 1 10326.69 10992.77 390.04 o 14 4 1 518.42 554.71 25.24 o 16 4 1 110.66 97.26 5.87 o 18 4 1 358.48 362.32 11.24 o 20 4 1 1774.80 1651.79 24.23 o 22 4 1 446.94 379.44 12.48 o 24 4 1 5120.72 4947.17 57.67 o 26 4 1 5430.58 5269.73 70.61 o 28 4 1 327.24 328.18 12.94 o 30 4 1 0.05 0.78 4.03 o 32 4 1 28.36 33.97 10.90 o 34 4 1 330.36 340.38 18.23 o 36 4 1 354.76 408.59 20.59 o -35 5 1 336.49 354.04 19.54 o -33 5 1 152.68 179.91 11.34 o -31 5 1 166.01 158.32 10.49 o -29 5 1 14.45 16.91 4.70 o -27 5 1 2040.72 1971.23 38.95 o -25 5 1 35.53 52.96 8.29 o -23 5 1 627.93 645.94 27.61 o -21 5 1 1432.21 1498.74 86.38 o -19 5 1 97.67 93.62 13.07 o -17 5 1 681.34 720.26 30.10 o -15 5 1 154.44 198.43 11.84 o -13 5 1 889.98 846.42 45.70 o -11 5 1 31.83 32.77 3.77 o -9 5 1 2233.81 2365.55 126.26 o -7 5 1 630.86 678.83 25.58 o -5 5 1 2.90 2.26 3.30 o -3 5 1 1048.53 1077.51 21.49 o -1 5 1 2775.88 2802.30 59.35 o 1 5 1 2802.02 3373.47 87.63 o 3 5 1 1602.11 1575.62 49.89 o 5 5 1 4027.14 4658.68 169.89 o 7 5 1 0.45 1.53 1.87 o 9 5 1 3563.38 3783.81 152.04 o 11 5 1 98.56 109.05 8.50 o 13 5 1 614.01 677.86 40.57 o 15 5 1 320.44 315.78 13.64 o 17 5 1 2372.43 2128.75 123.08 o 19 5 1 1234.22 1185.28 27.87 o 21 5 1 720.58 669.67 16.95 o 23 5 1 418.34 423.14 14.09 o 25 5 1 22.79 13.78 6.50 o 27 5 1 418.00 400.25 18.83 o 29 5 1 1184.80 1159.44 32.17 o 31 5 1 1418.10 1393.24 36.32 o 33 5 1 355.22 366.48 19.56 o 35 5 1 709.56 742.15 28.15 o -32 6 1 166.25 164.05 13.64 o -30 6 1 836.67 828.39 28.91 o -28 6 1 1819.21 1857.80 33.18 o -26 6 1 136.03 135.28 11.85 o -24 6 1 21.54 25.97 6.37 o -22 6 1 0.15 0.42 3.85 o -20 6 1 711.96 674.66 39.52 o -18 6 1 803.15 826.60 43.40 o -16 6 1 4632.32 5022.05 328.03 o -14 6 1 2876.48 3001.85 169.94 o -12 6 1 1.40 2.69 3.06 o -10 6 1 12.28 10.76 3.08 o -8 6 1 905.22 803.79 27.27 o -6 6 1 1141.96 1036.49 63.11 o -4 6 1 7027.60 7735.81 223.29 o -2 6 1 5408.38 5576.74 77.73 o 0 6 1 404.15 377.77 9.52 o 2 6 1 16.44 15.52 4.45 o 4 6 1 59.49 56.95 6.96 o 6 6 1 1459.36 1353.18 26.44 o 8 6 1 3925.30 3794.54 57.58 o 10 6 1 8602.23 8741.21 73.69 o 12 6 1 1416.72 1351.02 27.58 o 14 6 1 244.47 217.66 11.82 o 16 6 1 77.04 84.83 8.54 o 18 6 1 63.51 66.98 8.05 o 20 6 1 210.88 183.24 12.60 o 22 6 1 2069.66 1881.65 38.99 o 24 6 1 446.37 391.87 18.83 o 26 6 1 633.16 583.99 23.27 o 28 6 1 245.76 233.98 15.55 o 30 6 1 67.65 78.11 10.97 o 32 6 1 3.52 6.90 5.13 o -27 7 1 49.98 59.55 13.42 o -25 7 1 5.38 8.39 6.71 o -23 7 1 95.28 101.37 11.09 o -21 7 1 579.91 572.14 21.89 o -19 7 1 192.08 179.18 12.75 o -17 7 1 8.46 10.53 5.01 o -15 7 1 50.25 48.90 8.12 o -13 7 1 43.73 44.02 7.56 o -11 7 1 2476.95 2357.04 32.36 o -9 7 1 324.28 289.45 11.69 o -7 7 1 629.19 611.87 16.46 o -5 7 1 89.24 98.44 7.41 o -3 7 1 1282.12 1350.68 22.85 o -1 7 1 3.75 0.46 3.04 o 1 7 1 641.98 576.09 27.06 o 3 7 1 1434.18 1508.43 64.37 o 5 7 1 2832.71 2939.36 116.79 o 7 7 1 893.29 885.42 19.14 o 9 7 1 9.19 7.85 3.68 o 11 7 1 21.83 15.94 4.19 o 13 7 1 91.68 67.72 10.06 o 15 7 1 1395.19 1283.22 44.87 o 17 7 1 2.08 0.84 6.29 o 19 7 1 518.42 505.54 21.34 o 21 7 1 403.02 366.80 18.67 o 23 7 1 2.18 4.96 4.83 o 25 7 1 391.01 424.44 20.90 o 27 7 1 3.42 4.54 5.01 o -24 8 1 123.79 120.35 18.45 o -22 8 1 23.83 31.03 10.48 o -20 8 1 187.21 167.32 18.87 o -18 8 1 21.46 11.96 5.61 o -16 8 1 414.31 414.69 19.27 o -14 8 1 183.62 167.02 12.60 o -12 8 1 557.41 561.09 21.35 o -10 8 1 63.04 59.78 7.41 o -8 8 1 1881.09 1909.11 31.15 o -6 8 1 833.96 748.30 19.77 o -4 8 1 593.79 599.84 21.48 o -2 8 1 967.28 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