#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:06:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181141 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222005.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_2222005_Fobs loop_ _publ_author_name 'Asiri, Abdullah Mohamed' 'Akkurt, Mehmet' 'Khan, Salman A.' 'Arshad, Muhammad Nadeem' 'Khan, Islam Ullah' 'Sharif, Hafiz Muhammad Adeel' _publ_section_title ; 2-Benzenesulfonamidobenzoic acid ; _journal_coeditor_code FJ2215 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1246 _journal_page_last o1247 _journal_volume 65 _journal_year 2009 _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 106.149 _cell_angle_gamma 90.000 _cell_length_a 27.2709 _cell_length_b 8.7223 _cell_length_c 11.0077 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7587 _cod_data_source_file fj2215Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NT-3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 428.15 _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 3838.86 3785.38 84.34 o 6 0 0 25862.95 24410.21 495.97 o 8 0 0 12645.53 11720.18 248.59 o 10 0 0 2818.04 2848.90 111.57 o 12 0 0 20549.87 19641.57 375.16 o 14 0 0 1365.90 1227.33 48.39 o 16 0 0 977.96 824.65 43.48 o 18 0 0 1657.01 1809.34 67.57 o 20 0 0 1226.41 1333.80 61.98 o 22 0 0 2082.74 2117.48 81.00 o 24 0 0 994.57 1125.54 80.78 o 26 0 0 523.98 566.07 53.09 o 28 0 0 306.05 350.53 49.00 o 30 0 0 490.89 593.06 154.77 o 32 0 0 322.56 352.56 57.02 o 34 0 0 15.44 2.08 45.17 o 1 1 0 15154.28 15814.07 168.84 o 3 1 0 12601.95 12634.14 130.18 o 5 1 0 1680.60 1645.12 33.44 o 7 1 0 33483.11 32489.64 362.19 o 9 1 0 4254.64 4309.15 64.10 o 11 1 0 6829.98 6477.16 84.69 o 13 1 0 6733.70 6855.27 103.88 o 15 1 0 4548.15 4537.72 130.76 o 17 1 0 872.83 923.03 40.01 o 19 1 0 7654.56 7793.48 150.32 o 21 1 0 9.74 9.89 18.93 o 23 1 0 1855.06 1962.14 48.45 o 25 1 0 237.79 275.64 25.33 o 27 1 0 291.98 305.36 32.42 o 29 1 0 14.58 27.86 26.83 o 31 1 0 768.93 840.05 48.98 o 33 1 0 3.01 -22.10 29.68 o 0 2 0 29548.45 29871.38 354.33 o 2 2 0 2989.43 2968.03 28.97 o 4 2 0 10332.60 9557.81 89.79 o 6 2 0 492.24 465.79 15.02 o 8 2 0 208.47 218.90 17.63 o 10 2 0 861.60 728.15 43.71 o 12 2 0 7999.86 7522.71 134.66 o 14 2 0 1046.09 1038.30 29.17 o 16 2 0 696.46 713.18 25.46 o 18 2 0 3047.34 3094.54 52.33 o 20 2 0 0.63 -15.44 15.44 o 22 2 0 17.95 -0.47 17.38 o 24 2 0 326.82 319.93 41.47 o 26 2 0 493.45 463.17 35.45 o 28 2 0 22.45 42.50 25.89 o 30 2 0 419.59 399.51 38.77 o 32 2 0 8.12 -28.68 28.68 o 34 2 0 163.28 221.83 47.25 o 1 3 0 946.85 897.84 21.32 o 3 3 0 2199.62 1985.38 29.55 o 7 3 0 757.04 810.29 25.65 o 9 3 0 1082.09 1110.11 31.05 o 11 3 0 1373.53 1214.62 33.43 o 13 3 0 822.78 760.52 33.65 o 15 3 0 720.03 758.15 35.97 o 17 3 0 354.90 354.79 41.02 o 19 3 0 0.98 3.56 15.02 o 21 3 0 40.94 6.59 15.89 o 23 3 0 52.81 79.31 27.32 o 25 3 0 109.48 136.91 31.45 o 27 3 0 58.09 39.96 30.27 o 29 3 0 33.12 7.11 26.28 o 31 3 0 11.78 38.90 29.62 o 33 3 0 42.89 4.55 35.69 o 0 4 0 23.60 50.96 18.30 o 2 4 0 575.91 657.92 24.15 o 4 4 0 7921.70 8825.35 137.16 o 6 4 0 125.18 102.04 14.46 o 8 4 0 1091.53 1294.41 35.08 o 10 4 0 1119.58 1181.13 38.67 o 12 4 0 652.90 683.29 28.85 o 14 4 0 248.13 286.28 22.13 o 16 4 0 9.53 -15.30 15.30 o 18 4 0 321.96 337.64 26.90 o 20 4 0 175.99 170.50 24.04 o 22 4 0 15.03 45.82 21.37 o 24 4 0 19.52 30.53 23.20 o 26 4 0 55.47 52.31 25.47 o 28 4 0 0.62 -28.20 32.23 o 30 4 0 14.93 7.59 28.22 o 32 4 0 23.08 -14.35 26.35 o 1 5 0 0.15 0.68 13.49 o 3 5 0 1848.49 1907.12 49.12 o 5 5 0 5281.79 5466.74 102.51 o 7 5 0 224.22 230.07 19.23 o 9 5 0 57.72 85.02 16.89 o 11 5 0 49.50 29.11 16.58 o 13 5 0 0.86 -9.78 15.87 o 15 5 0 9.75 -16.75 16.75 o 17 5 0 329.69 341.19 33.69 o 19 5 0 270.14 270.10 27.11 o 21 5 0 103.48 96.90 23.78 o 23 5 0 0.09 -20.59 20.59 o 25 5 0 0.36 -0.22 22.98 o 27 5 0 172.03 166.62 30.39 o 29 5 0 389.90 364.05 38.63 o 31 5 0 14.19 -7.00 31.69 o 0 6 0 527.87 579.65 57.71 o 2 6 0 250.94 270.59 21.30 o 4 6 0 2717.42 2890.12 67.60 o 6 6 0 105.41 49.31 22.06 o 8 6 0 363.74 385.02 30.74 o 10 6 0 836.07 760.40 34.10 o 12 6 0 95.96 85.00 21.83 o 14 6 0 81.26 88.27 25.94 o 16 6 0 466.18 541.46 32.98 o 18 6 0 68.55 58.30 22.54 o 20 6 0 59.09 90.20 23.89 o 22 6 0 3.84 -21.85 21.85 o 24 6 0 68.30 48.75 25.42 o 26 6 0 12.33 33.29 26.10 o 28 6 0 100.88 121.60 51.40 o 1 7 0 289.21 283.81 23.92 o 3 7 0 212.01 255.80 28.00 o 5 7 0 282.04 303.21 28.90 o 7 7 0 1438.23 1447.33 52.58 o 9 7 0 495.52 551.21 37.35 o 11 7 0 179.78 129.00 31.16 o 13 7 0 35.17 -2.28 20.18 o 15 7 0 118.86 136.34 25.08 o 17 7 0 12.29 -20.19 20.19 o 19 7 0 34.01 18.12 23.23 o 21 7 0 54.95 54.59 25.09 o 23 7 0 0.63 1.57 30.47 o 25 7 0 5.90 -25.41 25.41 o 27 7 0 1.60 2.49 29.22 o 0 8 0 539.24 622.13 45.13 o 2 8 0 8.42 -22.64 22.64 o 4 8 0 138.50 112.51 26.39 o 6 8 0 211.97 223.92 29.34 o 8 8 0 38.56 38.49 26.47 o 10 8 0 513.80 509.66 38.90 o 12 8 0 448.53 461.54 43.19 o 14 8 0 364.38 364.92 41.98 o 16 8 0 285.43 230.14 31.06 o 18 8 0 0.12 18.63 28.00 o 20 8 0 63.65 72.40 28.16 o 22 8 0 103.23 101.03 53.88 o 24 8 0 62.03 35.79 38.56 o 1 9 0 68.83 56.38 26.73 o 3 9 0 396.73 408.25 35.13 o 5 9 0 0.40 -4.09 24.17 o 7 9 0 227.60 212.41 31.22 o 9 9 0 17.38 18.11 27.10 o 11 9 0 574.10 640.91 50.15 o 13 9 0 76.85 10.81 31.48 o 15 9 0 51.89 69.91 34.70 o 17 9 0 9.58 -19.04 39.58 o 19 9 0 277.57 273.57 46.07 o 21 9 0 34.10 24.59 59.78 o 0 10 0 381.25 420.97 66.28 o 2 10 0 1.80 -19.12 26.73 o 4 10 0 358.36 467.70 55.55 o 6 10 0 36.07 17.06 28.01 o 8 10 0 98.69 139.20 32.82 o 10 10 0 202.55 120.62 48.21 o 12 10 0 215.62 200.02 53.41 o 14 10 0 120.98 148.68 78.21 o 16 10 0 83.18 30.25 40.17 o 1 11 0 24.68 55.69 51.58 o 3 11 0 163.37 256.00 77.44 o 5 11 0 3.82 44.22 43.32 o 7 11 0 543.00 632.74 72.55 o 9 11 0 59.24 71.77 38.81 o -35 1 1 115.96 140.82 44.91 o -33 1 1 1.84 23.21 37.61 o -31 1 1 7.40 9.57 24.07 o -29 1 1 1.58 -1.52 24.07 o -27 1 1 52.06 35.92 20.86 o -25 1 1 65.59 81.54 23.19 o -23 1 1 444.89 499.30 31.07 o -21 1 1 1624.53 1619.92 47.09 o -19 1 1 76.67 52.00 17.46 o -17 1 1 1964.33 1974.39 46.96 o -15 1 1 82.37 69.69 14.74 o -13 1 1 643.35 619.70 26.04 o -11 1 1 1243.62 1309.84 31.07 o -9 1 1 0.10 7.60 10.35 o -7 1 1 2016.12 1840.34 26.12 o -5 1 1 3456.41 3608.51 43.37 o -3 1 1 0.16 -3.46 3.46 o -1 1 1 27855.49 27758.89 545.33 o 1 1 1 8772.47 8621.49 75.50 o 3 1 1 459.54 453.52 9.58 o 5 1 1 30814.96 30344.40 335.95 o 7 1 1 12090.27 12273.12 130.11 o 9 1 1 245.50 229.39 10.61 o 11 1 1 1017.56 928.48 30.10 o 13 1 1 184.00 188.17 20.07 o 15 1 1 238.01 255.36 15.69 o 17 1 1 0.01 -3.00 11.02 o 19 1 1 838.74 879.91 36.82 o 21 1 1 105.86 81.67 28.59 o 23 1 1 106.31 104.22 24.28 o 25 1 1 4.05 23.65 23.54 o 27 1 1 253.83 279.27 35.45 o 29 1 1 40.53 55.34 28.90 o 31 1 1 118.64 123.04 34.80 o 33 1 1 4.12 -30.32 30.32 o -34 2 1 35.08 42.43 31.79 o -32 2 1 102.82 59.05 32.34 o -30 2 1 390.19 410.31 52.50 o -28 2 1 12.52 1.78 24.11 o -26 2 1 241.16 263.99 43.61 o -24 2 1 735.51 726.44 34.53 o -22 2 1 1745.48 1714.89 47.37 o -20 2 1 825.51 855.54 33.25 o -18 2 1 2475.33 2667.22 46.67 o -16 2 1 1210.83 1188.18 33.31 o -14 2 1 7840.98 7496.72 114.33 o -12 2 1 2795.98 2988.08 53.08 o -10 2 1 199.03 177.87 10.99 o -8 2 1 553.31 448.84 17.97 o -6 2 1 14.42 17.08 6.50 o -4 2 1 7155.26 7651.14 72.49 o -2 2 1 9973.53 10514.33 89.83 o 0 2 1 23031.10 23358.00 197.22 o 2 2 1 15.53 27.06 7.86 o 4 2 1 2904.61 2693.89 34.47 o 6 2 1 1355.94 1222.03 24.75 o 8 2 1 613.09 638.70 19.92 o 10 2 1 250.98 261.22 20.95 o 12 2 1 3695.47 3469.56 62.70 o 14 2 1 9.63 -8.98 11.93 o 16 2 1 73.44 105.77 18.30 o 18 2 1 1924.42 1893.09 46.10 o 20 2 1 413.04 439.32 20.69 o 22 2 1 998.74 1065.72 45.51 o 24 2 1 874.66 964.80 48.89 o 26 2 1 5.63 -7.66 22.86 o 28 2 1 203.05 192.76 31.33 o 30 2 1 137.30 102.49 33.08 o 32 2 1 29.59 -27.90 30.80 o -33 3 1 256.44 287.30 37.78 o -31 3 1 163.21 152.68 32.15 o -29 3 1 196.69 160.53 34.69 o -27 3 1 228.75 150.15 33.09 o -25 3 1 589.27 580.49 42.19 o -23 3 1 9.14 6.55 23.12 o -21 3 1 1424.70 1371.07 40.15 o -19 3 1 1909.96 1906.19 58.80 o -17 3 1 2527.65 2465.27 50.70 o -15 3 1 8.14 4.48 15.53 o -13 3 1 914.74 946.31 35.95 o -11 3 1 48.62 19.28 19.58 o -9 3 1 19.25 7.29 8.70 o -7 3 1 10668.12 10827.92 124.94 o -5 3 1 773.21 867.12 21.32 o -3 3 1 5920.48 6213.59 70.10 o -1 3 1 230.94 236.22 11.55 o 1 3 1 3480.03 3141.53 38.72 o 3 3 1 132.16 136.41 11.69 o 7 3 1 290.90 312.87 18.59 o 9 3 1 769.71 764.92 30.72 o 11 3 1 2286.64 2092.61 46.30 o 13 3 1 1194.76 1226.28 36.33 o 15 3 1 728.12 664.61 28.96 o 17 3 1 790.71 790.94 31.81 o 19 3 1 280.05 262.00 23.23 o 21 3 1 344.18 333.71 24.96 o 23 3 1 531.62 614.84 44.76 o 25 3 1 0.46 25.17 22.47 o 27 3 1 113.14 146.34 29.97 o 29 3 1 3.24 -26.57 26.57 o 31 3 1 474.87 559.46 50.50 o -32 4 1 8.15 -3.90 33.12 o -30 4 1 71.71 39.91 31.85 o -28 4 1 5.24 29.09 29.37 o -26 4 1 1035.99 1040.38 54.60 o -24 4 1 7.31 -15.76 28.73 o -22 4 1 337.11 300.54 33.22 o -20 4 1 10.63 18.66 21.86 o -18 4 1 2651.44 2592.08 69.97 o -16 4 1 405.66 404.15 25.25 o -14 4 1 778.10 730.63 29.66 o -12 4 1 308.40 269.94 15.37 o -10 4 1 676.97 726.97 25.15 o -6 4 1 14.22 -3.34 10.98 o -4 4 1 4659.02 4869.01 83.99 o -2 4 1 1449.65 1591.41 32.89 o 0 4 1 6811.05 7102.04 98.17 o 2 4 1 2576.35 2489.38 53.28 o 4 4 1 10093.84 10421.56 137.53 o 6 4 1 104.92 111.27 15.42 o 8 4 1 469.73 387.03 22.20 o 10 4 1 946.69 1093.52 35.30 o 12 4 1 16.06 -3.82 14.60 o 14 4 1 17.89 2.64 15.71 o 16 4 1 2575.96 2495.17 59.29 o 18 4 1 2312.29 2221.33 49.78 o 20 4 1 0.55 -15.05 15.05 o 22 4 1 64.72 56.83 22.62 o 24 4 1 546.34 585.46 38.05 o 26 4 1 87.93 23.13 26.54 o 28 4 1 187.82 184.25 29.10 o 30 4 1 303.51 292.35 33.41 o -31 5 1 21.34 34.02 29.47 o -29 5 1 1.18 23.53 27.54 o -27 5 1 47.82 57.25 25.93 o -25 5 1 6.79 18.83 23.67 o -23 5 1 1041.90 1179.66 46.52 o -21 5 1 238.34 242.84 26.46 o -19 5 1 1406.63 1420.36 46.12 o -17 5 1 36.99 34.91 18.71 o -15 5 1 1578.89 1492.63 44.32 o -13 5 1 297.23 320.07 26.17 o -11 5 1 1934.72 1891.59 47.52 o -9 5 1 33.46 54.32 15.36 o -7 5 1 4944.69 4805.36 88.65 o -3 5 1 205.49 182.34 17.87 o -1 5 1 659.49 731.05 26.03 o 1 5 1 2211.87 2139.54 44.69 o 3 5 1 1904.13 1994.85 51.20 o 5 5 1 442.65 423.67 22.84 o 7 5 1 187.68 192.84 19.12 o 9 5 1 25.17 20.28 16.78 o 11 5 1 1734.19 1754.25 49.17 o 13 5 1 762.99 688.75 33.14 o 15 5 1 2475.07 2566.00 62.04 o 17 5 1 116.00 89.82 24.00 o 19 5 1 742.09 799.74 39.29 o 21 5 1 55.46 14.34 18.87 o 23 5 1 260.15 301.25 31.82 o 25 5 1 1.82 -9.92 28.39 o 27 5 1 381.36 357.90 38.04 o 29 5 1 50.76 3.86 37.07 o -30 6 1 653.25 545.38 54.79 o -28 6 1 101.51 38.82 28.55 o -26 6 1 33.11 -2.16 24.42 o -24 6 1 86.53 63.21 32.34 o -22 6 1 75.15 100.39 24.71 o -20 6 1 587.63 649.84 46.69 o -18 6 1 213.93 209.64 25.68 o -16 6 1 868.68 852.24 48.48 o -14 6 1 556.71 652.74 33.39 o -12 6 1 544.26 600.10 33.61 o -10 6 1 18.50 18.93 17.79 o -8 6 1 4772.35 4543.14 90.77 o -6 6 1 770.03 779.33 56.73 o -4 6 1 2187.96 2154.46 52.19 o -2 6 1 578.04 570.24 30.06 o 0 6 1 4183.05 4287.53 68.94 o 2 6 1 33.40 28.19 19.97 o 4 6 1 2925.39 2989.84 69.56 o 6 6 1 16.99 -4.21 19.94 o 8 6 1 2172.30 2177.31 50.72 o 10 6 1 1.42 -4.23 18.50 o 12 6 1 4046.10 3877.86 80.32 o 14 6 1 673.76 608.57 34.73 o 16 6 1 212.90 207.05 26.74 o 18 6 1 42.97 16.62 22.00 o 20 6 1 408.67 513.77 36.22 o 22 6 1 76.91 32.03 31.67 o 24 6 1 76.72 41.23 28.13 o 26 6 1 10.61 -18.68 26.12 o 28 6 1 9.70 -0.13 29.47 o -27 7 1 27.27 -2.97 37.79 o -25 7 1 107.78 34.03 36.99 o -23 7 1 122.34 137.15 28.50 o -21 7 1 128.96 124.62 27.16 o -19 7 1 860.50 916.36 43.02 o -17 7 1 4.64 -19.11 19.11 o -15 7 1 1040.72 1078.14 46.64 o -13 7 1 55.73 5.79 20.67 o -11 7 1 4435.98 4264.14 104.71 o -9 7 1 29.09 2.76 26.90 o -7 7 1 5981.47 5881.16 113.18 o -5 7 1 1887.67 1883.50 53.59 o -3 7 1 300.86 312.33 24.68 o -1 7 1 48.86 18.64 18.84 o 1 7 1 661.42 603.48 29.84 o 3 7 1 217.97 248.37 28.20 o 5 7 1 173.85 171.64 28.90 o 7 7 1 407.49 386.51 33.60 o 9 7 1 53.09 0.78 24.00 o 11 7 1 3491.85 3367.12 76.87 o 13 7 1 1193.97 1219.93 47.42 o 15 7 1 924.04 898.47 78.93 o 17 7 1 1038.00 1023.26 45.90 o 19 7 1 370.86 373.09 39.37 o 21 7 1 75.75 71.88 27.34 o 23 7 1 50.00 14.88 33.75 o 25 7 1 164.45 168.25 32.89 o -24 8 1 38.28 -17.94 45.81 o -22 8 1 81.37 87.80 49.00 o -20 8 1 236.81 191.19 52.10 o -18 8 1 254.27 278.03 41.41 o -16 8 1 25.16 9.25 30.35 o -14 8 1 86.93 45.14 34.63 o -12 8 1 337.29 328.95 50.60 o -10 8 1 392.04 394.18 36.00 o -8 8 1 1079.04 1015.16 48.36 o -6 8 1 385.13 398.17 33.64 o -4 8 1 171.27 170.84 27.55 o -2 8 1 14.18 -6.57 19.40 o 0 8 1 2370.97 2115.10 51.57 o 2 8 1 467.49 435.47 41.17 o 4 8 1 1749.67 1785.23 55.70 o 6 8 1 1009.44 940.64 47.83 o 8 8 1 475.22 502.85 39.64 o 10 8 1 0.83 -15.25 27.25 o 12 8 1 516.57 559.68 50.67 o 14 8 1 48.62 26.49 24.55 o 16 8 1 241.18 247.91 39.63 o 20 8 1 75.51 53.66 32.12 o 22 8 1 83.85 77.98 31.61 o -21 9 1 41.69 1.41 54.53 o -19 9 1 353.05 332.44 46.94 o -17 9 1 64.20 92.52 36.45 o -15 9 1 54.19 70.17 50.44 o -13 9 1 328.78 322.37 60.87 o -11 9 1 238.41 242.62 35.53 o -9 9 1 0.80 -25.09 25.09 o -7 9 1 363.63 447.08 36.15 o -5 9 1 11.64 -23.26 23.77 o -3 9 1 0.61 36.69 24.75 o -1 9 1 21.15 -20.34 20.34 o 1 9 1 493.24 474.94 36.98 o 3 9 1 2.61 1.75 25.15 o 5 9 1 238.80 150.25 30.60 o 7 9 1 44.02 31.80 30.26 o 9 9 1 23.59 27.02 37.18 o 11 9 1 62.80 36.78 33.56 o 13 9 1 34.28 41.27 43.16 o 15 9 1 2.84 -25.55 33.17 o 17 9 1 0.28 -45.03 61.54 o 19 9 1 114.18 71.57 32.19 o -16 10 1 59.14 88.81 54.74 o -14 10 1 0.32 32.88 37.16 o -12 10 1 33.36 39.43 59.16 o -10 10 1 0.27 -22.77 27.72 o -8 10 1 63.53 43.63 28.67 o -6 10 1 14.40 -6.90 26.78 o -4 10 1 12.88 11.26 27.41 o -2 10 1 30.59 41.81 34.36 o 0 10 1 139.08 146.40 31.82 o 2 10 1 130.69 89.62 30.57 o 4 10 1 24.76 -5.01 30.02 o 6 10 1 9.96 -26.87 26.87 o 8 10 1 6.63 -3.44 28.68 o 10 10 1 85.98 32.34 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