#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181230 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230884.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_2230884_Fobs loop_ _publ_author_name 'Sharif, Shahzad' 'Khan, Islam Ullah' 'Mahmood, Tariq' 'Kang, Sung Kwon' _publ_section_title ; 2-(4-Acetamidobenzenesulfonamido)benzoic acid ; _journal_coeditor_code TK2747 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1570 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.472 _cell_angle_gamma 90.000 _cell_length_a 9.3721 _cell_length_b 13.0360 _cell_length_c 13.1324 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file tk2747Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C15H14N2O5S compound in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.05 _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' 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 0 320.67 309.89 14.08 o 3 0 0 2.81 9.89 9.74 o 4 0 0 7.03 -5.69 9.89 o 5 0 0 555.55 579.04 29.36 o 6 0 0 72.90 57.21 21.12 o 7 0 0 14.88 12.43 21.72 o 8 0 0 0.23 17.97 27.86 o 9 0 0 42.38 1.35 30.25 o 10 0 0 1.01 20.07 34.00 o 2 1 0 120.60 134.05 8.09 o 3 1 0 340.15 350.63 13.18 o 4 1 0 108.85 102.00 10.33 o 5 1 0 71.76 50.18 11.98 o 6 1 0 39.54 59.61 15.28 o 7 1 0 41.79 17.22 17.07 o 8 1 0 5.95 15.28 19.17 o 9 1 0 9.16 16.33 22.02 o 10 1 0 29.81 6.29 26.36 o 0 2 0 4204.50 2130.43 252.37 o 1 2 0 326.45 331.31 10.48 o 2 2 0 33508.31 35311.62 109.19 o 3 2 0 1101.30 1059.67 20.22 o 4 2 0 529.76 527.66 18.27 o 5 2 0 370.53 386.28 22.17 o 6 2 0 611.25 587.28 30.85 o 7 2 0 74.92 63.21 19.17 o 8 2 0 33.29 26.21 20.22 o 9 2 0 31.97 24.41 22.47 o 10 2 0 32.00 30.25 25.61 o 1 3 0 12970.05 13618.19 64.70 o 2 3 0 17164.85 19162.94 95.41 o 3 3 0 583.50 623.07 18.72 o 4 3 0 39.96 39.39 10.78 o 5 3 0 104.99 106.34 16.48 o 6 3 0 92.81 92.11 18.12 o 7 3 0 49.65 78.48 19.77 o 8 3 0 46.16 51.97 21.72 o 9 3 0 8.28 31.00 23.22 o 10 3 0 14.37 -6.74 24.11 o 0 4 0 1940.61 1986.49 34.90 o 1 4 0 585.67 610.49 17.07 o 2 4 0 1128.48 1257.68 24.56 o 3 4 0 1182.37 1189.53 24.86 o 4 4 0 1488.39 1463.02 33.85 o 5 4 0 11.79 10.04 12.73 o 6 4 0 342.21 356.77 27.11 o 7 4 0 80.12 60.06 19.47 o 8 4 0 2.87 -0.45 19.77 o 9 4 0 49.43 53.92 24.41 o 10 4 0 5.06 0.90 24.41 o 1 5 0 1302.73 1270.11 24.11 o 2 5 0 275.34 315.13 17.22 o 3 5 0 1441.79 1466.62 32.80 o 4 5 0 1039.40 1105.80 32.35 o 5 5 0 411.54 389.42 26.06 o 6 5 0 85.75 75.04 18.72 o 7 5 0 26.20 33.40 18.27 o 8 5 0 84.21 109.34 26.06 o 9 5 0 9.05 6.44 22.77 o 10 5 0 6.68 -16.33 24.41 o 0 6 0 1403.11 1381.99 40.89 o 1 6 0 819.37 903.61 25.31 o 2 6 0 2320.53 2494.99 39.69 o 3 6 0 205.20 183.78 18.42 o 4 6 0 1302.06 1282.24 34.00 o 5 6 0 438.68 445.74 28.76 o 6 6 0 281.71 303.45 26.96 o 7 6 0 89.18 97.65 23.66 o 8 6 0 29.58 29.06 22.17 o 9 6 0 23.70 8.39 22.92 o 1 7 0 127.93 124.32 17.07 o 2 7 0 52.99 50.62 13.78 o 3 7 0 338.72 321.27 23.81 o 4 7 0 90.81 98.70 16.48 o 5 7 0 212.12 216.28 22.02 o 6 7 0 32.15 27.71 16.18 o 7 7 0 16.75 35.50 20.82 o 8 7 0 27.09 38.19 23.07 o 9 7 0 0.97 9.74 24.41 o 0 8 0 3047.93 2972.33 64.70 o 1 8 0 126.08 107.99 19.92 o 2 8 0 946.94 947.49 38.79 o 3 8 0 158.54 129.71 20.82 o 4 8 0 188.37 165.80 21.87 o 5 8 0 73.11 64.70 17.67 o 6 8 0 462.17 460.42 34.30 o 7 8 0 10.87 1.50 17.82 o 8 8 0 16.82 23.96 21.42 o 9 8 0 6.11 16.63 22.62 o 1 9 0 497.72 552.68 35.95 o 2 9 0 135.26 137.79 23.66 o 3 9 0 14.78 19.47 17.52 o 4 9 0 82.62 89.12 20.52 o 5 9 0 96.17 75.94 18.27 o 6 9 0 301.92 324.57 30.85 o 7 9 0 99.81 100.50 23.81 o 8 9 0 13.77 -14.38 20.07 o 0 10 0 857.51 891.17 66.35 o 1 10 0 202.17 221.97 28.16 o 2 10 0 212.10 199.50 28.01 o 3 10 0 43.60 51.07 22.77 o 4 10 0 62.33 39.69 19.77 o 5 10 0 11.58 7.19 18.27 o 6 10 0 5.54 -4.49 18.12 o 7 10 0 0.40 7.34 20.52 o 8 10 0 29.21 22.62 22.62 o 1 11 0 593.46 621.28 42.39 o 2 11 0 256.90 277.99 35.65 o 3 11 0 139.07 117.13 34.00 o 4 11 0 7.23 6.29 21.27 o 5 11 0 55.63 65.60 22.47 o 6 11 0 4.16 -6.14 20.37 o 7 11 0 11.13 -5.69 20.37 o 0 12 0 120.21 123.42 58.86 o 1 12 0 60.36 30.85 28.31 o 2 12 0 130.78 138.99 35.50 o 3 12 0 44.94 31.60 30.25 o 4 12 0 5.32 34.60 26.81 o 5 12 0 1.43 -10.63 19.77 o 6 12 0 32.12 52.57 24.56 o 1 13 0 130.98 124.91 37.14 o 2 13 0 2.08 2.85 29.81 o 3 13 0 92.73 68.60 35.35 o 4 13 0 56.12 84.32 31.30 o 5 13 0 2.40 15.13 23.52 o 6 13 0 0.11 -22.02 22.02 o 0 14 0 27.82 30.25 56.62 o 1 14 0 22.91 42.99 40.89 o 2 14 0 102.59 126.86 40.44 o 3 14 0 16.33 22.47 33.85 o 4 14 0 14.28 24.26 29.51 o 1 15 0 69.22 50.92 47.93 o 2 15 0 68.65 70.84 40.59 o 3 15 0 32.39 19.92 31.15 o -10 0 1 106.68 152.47 43.29 o -9 0 1 21.41 20.07 29.96 o -8 0 1 3.16 22.17 26.81 o -7 0 1 248.64 235.75 32.20 o -6 0 1 101.79 103.95 22.92 o -5 0 1 458.33 482.43 28.31 o -4 0 1 25.89 19.92 10.78 o -3 0 1 375.12 364.56 18.27 o -2 0 1 1170.04 1078.55 20.07 o 1 0 1 21.17 20.52 6.14 o 2 0 1 179.90 146.93 13.48 o 3 0 1 134.26 118.62 14.08 o 4 0 1 6.44 3.15 10.78 o 5 0 1 50.31 22.32 16.63 o 6 0 1 447.45 403.20 42.39 o 7 0 1 123.26 141.54 34.45 o 8 0 1 281.72 288.92 45.23 o 9 0 1 7.95 10.04 31.30 o 10 0 1 34.08 17.22 35.80 o -10 1 1 16.23 10.78 24.26 o -9 1 1 65.16 72.94 24.26 o -8 1 1 37.92 49.58 20.52 o -7 1 1 1.66 -6.29 14.68 o -6 1 1 11.78 18.57 13.48 o -5 1 1 71.96 66.95 11.53 o -4 1 1 627.19 585.33 16.92 o -3 1 1 581.10 528.41 14.38 o -2 1 1 5034.73 5099.31 29.81 o -1 1 1 2370.38 1833.57 133.15 o 1 1 1 193.91 196.66 8.39 o 2 1 1 9295.17 9503.66 49.43 o 3 1 1 257.70 236.35 13.33 o 4 1 1 163.39 183.03 13.78 o 5 1 1 388.35 426.57 27.26 o 6 1 1 71.44 60.81 16.03 o 7 1 1 35.55 49.43 20.07 o 8 1 1 48.46 37.59 21.57 o 9 1 1 0.31 -16.18 20.52 o 10 1 1 10.98 3.89 24.86 o -10 2 1 21.09 24.41 24.41 o -9 2 1 20.48 32.20 22.62 o -8 2 1 12.27 22.62 19.92 o -7 2 1 183.69 203.10 22.02 o -6 2 1 52.34 54.22 14.98 o -5 2 1 16.84 32.65 11.08 o -4 2 1 151.52 155.62 11.53 o -3 2 1 235.86 225.41 11.53 o -2 2 1 5603.55 5146.04 39.84 o -1 2 1 15349.91 15249.26 248.48 o 0 2 1 2131.11 1823.09 29.66 o 1 2 1 3247.25 3265.14 28.31 o 2 2 1 16084.40 16331.70 285.18 o 3 2 1 861.65 822.88 27.56 o 4 2 1 914.22 845.64 23.66 o 5 2 1 141.22 121.92 17.67 o 6 2 1 546.95 547.88 35.95 o 7 2 1 1.80 2.70 14.23 o 8 2 1 53.34 48.98 22.17 o 9 2 1 5.06 -6.14 21.27 o 10 2 1 0.17 -19.32 23.81 o -10 3 1 45.20 33.70 25.31 o -9 3 1 67.15 67.40 24.56 o -8 3 1 228.98 241.74 30.11 o -7 3 1 3.76 2.10 16.03 o -6 3 1 239.87 252.97 24.86 o -5 3 1 113.91 119.97 14.83 o -4 3 1 252.96 272.29 17.67 o -3 3 1 397.65 415.33 16.18 o -2 3 1 1243.28 1225.18 20.97 o -1 3 1 766.14 839.80 16.92 o 0 3 1 48.52 36.70 6.59 o 1 3 1 1220.70 1365.37 23.52 o 2 3 1 124.13 150.68 13.03 o 3 3 1 123.64 111.43 11.98 o 4 3 1 146.95 156.97 15.58 o 5 3 1 586.91 602.55 37.59 o 6 3 1 47.53 36.55 14.08 o 7 3 1 112.88 88.82 20.37 o 8 3 1 14.17 28.61 21.12 o 9 3 1 27.59 13.63 22.62 o 10 3 1 2.02 20.22 25.46 o -10 4 1 1.65 2.55 23.66 o -9 4 1 45.80 42.69 23.37 o -8 4 1 125.99 150.38 26.36 o -7 4 1 77.59 91.81 20.82 o -6 4 1 104.47 107.39 18.87 o -5 4 1 115.20 119.22 16.92 o -4 4 1 305.49 330.71 19.77 o -3 4 1 5735.59 5946.75 49.13 o -2 4 1 104.51 87.92 9.59 o -1 4 1 3059.48 3047.67 33.85 o 0 4 1 1273.66 1244.20 33.25 o 1 4 1 3363.91 3570.39 37.59 o 2 4 1 291.02 278.14 16.33 o 3 4 1 31.84 28.46 8.99 o 4 4 1 9218.41 9332.92 84.17 o 5 4 1 346.67 326.66 25.76 o 6 4 1 191.38 194.41 22.32 o 7 4 1 25.78 36.70 18.72 o 8 4 1 4.46 -0.75 19.92 o 9 4 1 20.38 23.07 23.66 o 10 4 1 0.33 3.30 28.16 o -10 5 1 19.99 9.89 24.41 o -9 5 1 23.78 29.96 23.22 o -8 5 1 36.29 59.31 22.17 o -7 5 1 92.24 77.14 19.92 o -6 5 1 178.26 160.26 21.27 o -5 5 1 179.61 181.23 19.77 o -4 5 1 158.68 186.02 17.82 o -3 5 1 2419.07 2618.55 40.29 o -2 5 1 1156.90 1154.18 25.16 o -1 5 1 1063.52 1105.21 21.57 o 0 5 1 262.45 273.79 14.98 o 1 5 1 309.52 298.21 15.88 o 2 5 1 158.74 181.53 15.28 o 3 5 1 1591.55 1584.04 40.29 o 4 5 1 80.76 71.44 14.08 o 5 5 1 200.35 200.25 20.82 o 6 5 1 136.36 132.70 21.27 o 7 5 1 243.04 229.46 26.36 o 8 5 1 5.57 -1.50 20.22 o 9 5 1 8.29 4.64 23.07 o -10 6 1 10.60 16.03 25.01 o -9 6 1 12.17 31.15 23.66 o -8 6 1 46.45 60.21 23.07 o -7 6 1 141.80 146.18 25.31 o -6 6 1 210.07 202.20 23.66 o -5 6 1 357.17 379.24 26.51 o -4 6 1 78.47 94.66 14.68 o -3 6 1 1196.33 1164.22 28.61 o -2 6 1 934.51 954.38 26.81 o -1 6 1 2351.63 2471.77 40.74 o 0 6 1 196.28 177.94 14.68 o 1 6 1 580.73 548.48 50.47 o 2 6 1 2864.94 2879.92 46.43 o 3 6 1 914.00 948.69 34.30 o 4 6 1 156.08 161.76 17.37 o 5 6 1 245.81 230.06 22.92 o 6 6 1 195.74 165.95 23.22 o 7 6 1 11.31 10.63 19.77 o 8 6 1 83.07 78.93 24.86 o 9 6 1 31.43 30.85 25.46 o -9 7 1 5.33 -1.20 22.47 o -8 7 1 2.28 9.74 20.52 o -7 7 1 140.83 133.60 25.01 o -6 7 1 40.27 76.24 18.57 o -5 7 1 109.94 121.62 18.42 o -4 7 1 861.19 910.20 30.85 o -3 7 1 349.29 382.98 24.56 o -2 7 1 454.88 472.25 25.46 o -1 7 1 894.56 935.06 27.41 o 0 7 1 585.33 576.19 26.36 o 1 7 1 224.65 237.85 21.42 o 2 7 1 8.98 5.69 9.74 o 3 7 1 364.24 341.34 25.76 o 4 7 1 385.19 407.09 29.21 o 5 7 1 593.24 610.49 32.80 o 6 7 1 92.16 96.01 19.62 o 7 7 1 24.32 32.65 21.27 o 8 7 1 29.65 37.59 23.81 o 9 7 1 17.26 -0.45 24.56 o -9 8 1 22.39 9.59 22.17 o -8 8 1 0.18 1.35 19.62 o -7 8 1 112.03 115.93 23.52 o -6 8 1 165.43 165.05 23.96 o -5 8 1 151.58 147.83 20.22 o -4 8 1 254.80 264.96 24.26 o -3 8 1 177.75 173.14 20.22 o -2 8 1 154.07 146.48 19.77 o -1 8 1 8.24 4.04 14.98 o 0 8 1 353.54 383.28 28.31 o 1 8 1 337.58 354.52 33.25 o 2 8 1 143.55 146.63 20.97 o 3 8 1 83.44 78.33 18.57 o 4 8 1 129.99 122.07 22.32 o 5 8 1 98.92 106.49 19.17 o 6 8 1 371.19 353.17 31.75 o 7 8 1 3.07 17.82 19.47 o 8 8 1 42.65 43.29 23.07 o -9 9 1 1.71 10.18 23.22 o -8 9 1 6.28 20.67 20.82 o -7 9 1 4.56 6.59 18.57 o -6 9 1 3.25 6.44 17.22 o -5 9 1 277.25 264.06 28.61 o -4 9 1 505.04 552.23 33.85 o -3 9 1 62.77 65.00 19.62 o -2 9 1 745.79 708.45 37.44 o -1 9 1 267.38 253.42 27.11 o 0 9 1 286.86 257.02 26.96 o 1 9 1 690.91 721.33 50.62 o 2 9 1 354.24 336.10 29.81 o 3 9 1 344.14 343.29 31.75 o 4 9 1 53.09 38.79 19.62 o 5 9 1 43.71 28.16 16.48 o 6 9 1 4.21 -7.19 17.37 o 7 9 1 61.52 70.99 23.22 o 8 9 1 3.08 7.04 21.87 o -8 10 1 17.54 0.90 21.12 o -7 10 1 13.31 14.53 20.07 o -6 10 1 31.40 13.93 19.77 o -5 10 1 21.11 1.05 17.22 o -4 10 1 201.54 280.53 32.35 o -3 10 1 49.64 38.64 22.02 o -2 10 1 36.90 26.96 20.37 o -1 10 1 643.72 584.73 40.44 o 0 10 1 411.81 351.23 40.44 o 1 10 1 103.08 85.67 20.22 o 2 10 1 508.67 492.77 37.29 o 3 10 1 181.23 176.14 30.70 o 4 10 1 32.57 9.89 19.92 o 5 10 1 44.49 55.12 20.52 o 6 10 1 116.30 125.81 25.46 o 7 10 1 17.13 22.32 21.87 o 8 10 1 40.81 42.09 25.01 o -7 11 1 63.29 37.89 22.92 o -6 11 1 5.18 29.96 21.27 o -5 11 1 16.41 12.58 19.32 o -4 11 1 29.19 30.40 22.02 o -3 11 1 103.84 103.80 33.40 o -2 11 1 272.92 260.76 35.35 o -1 11 1 70.90 56.02 19.47 o 0 11 1 65.32 42.99 17.07 o 1 11 1 37.13 30.85 23.07 o 2 11 1 57.50 74.59 26.51 o 3 11 1 55.81 52.12 25.46 o 4 11 1 19.31 47.18 29.21 o 5 11 1 27.86 29.06 20.97 o 6 11 1 31.60 35.95 21.87 o 7 11 1 29.42 33.10 23.66 o -7 12 1 18.36 13.33 23.52 o -6 12 1 0.44 0.75 20.52 o -5 12 1 4.05 12.13 19.47 o -4 12 1 36.71 7.64 23.66 o -3 12 1 391.42 394.96 43.14 o -2 12 1 225.35 199.50 39.99 o -1 12 1 112.62 110.39 42.09 o 0 12 1 83.38 46.73 29.96 o 1 12 1 93.25 77.73 32.65 o 2 12 1 495.27 503.55 55.42 o 3 12 1 10.41 4.64 28.61 o 4 12 1 66.25 110.09 37.14 o 5 12 1 22.44 25.61 22.32 o 6 12 1 2.21 20.67 22.62 o -6 13 1 6.58 33.10 24.41 o -5 13 1 9.17 8.54 22.32 o -4 13 1 0.89 -6.44 24.26 o -3 13 1 22.28 22.62 25.31 o -2 13 1 0.22 3.74 27.86 o -1 13 1 253.99 280.68 56.62 o 0 13 1 81.09 77.88 42.24 o 1 13 1 37.19 23.52 30.25 o 2 13 1 85.02 108.44 36.85 o 3 13 1 30.03 49.88 34.45 o 4 13 1 9.29 22.62 32.65 o 5 13 1 47.94 75.04 28.46 o -5 14 1 24.70 45.83 26.66 o -4 14 1 55.56 34.30 29.66 o -3 14 1 4.12 7.19 26.66 o -2 14 1 17.39 58.86 44.18 o -1 14 1 206.95 132.25 48.98 o 0 14 1 29.26 53.17 40.29 o 1 14 1 11.22 7.34 31.60 o 2 14 1 10.44 38.94 35.35 o 3 14 1 1.43 -20.22 30.70 o 4 14 1 16.73 48.83 30.85 o -3 15 1 6.52 5.39 28.16 o -2 15 1 54.40 42.54 45.68 o -1 15 1 1.00 -8.54 38.04 o 0 15 1 32.01 10.04 40.14 o 1 15 1 83.39 112.93 51.52 o 2 15 1 6.70 -14.08 34.15 o 3 15 1 31.55 28.01 39.99 o -11 0 2 0.12 28.76 37.14 o -10 0 2 4.34 0.45 32.65 o -9 0 2 173.52 208.79 42.54 o -8 0 2 0.00 19.47 25.91 o -7 0 2 22.97 54.22 26.81 o -6 0 2 334.50 289.97 34.45 o -5 0 2 317.98 325.62 28.01 o -4 0 2 36.48 16.33 10.63 o -3 0 2 438.58 425.67 18.57 o -2 0 2 2310.99 2272.57 26.36 o -1 0 2 119.85 106.79 30.55 o 1 0 2 13171.36 13690.98 75.79 o 2 0 2 344.72 378.79 19.17 o 3 0 2 2.61 5.24 10.78 o 4 0 2 772.97 756.22 31.75 o 5 0 2 447.83 456.52 40.74 o 6 0 2 12.13 13.63 22.62 o 7 0 2 2.38 -16.92 24.41 o 8 0 2 21.81 -5.54 27.71 o 9 0 2 15.88 6.14 31.15 o 10 0 2 1.43 28.16 37.29 o -11 1 2 59.82 63.36 28.61 o -10 1 2 48.22 51.82 25.31 o -9 1 2 52.14 58.86 23.22 o -8 1 2 36.04 26.06 19.62 o -7 1 2 1.81 0.30 16.03 o -6 1 2 246.17 257.32 23.66 o -5 1 2 15.31 13.93 10.04 o -4 1 2 1.08 7.64 7.34 o -3 1 2 717.89 758.32 15.58 o -2 1 2 601.28 572.00 11.38 o -1 1 2 9555.54 9597.27 73.69 o 0 1 2 1853.26 1824.14 21.57 o 1 1 2 15753.72 16453.17 110.98 o 2 1 2 2749.19 2745.42 31.30 o 3 1 2 566.56 548.93 17.52 o 4 1 2 649.42 623.07 21.27 o 5 1 2 107.14 104.84 18.27 o 6 1 2 284.53 307.04 28.01 o 7 1 2 142.09 119.67 24.41 o 8 1 2 0.50 -11.23 21.27 o 9 1 2 58.49 83.58 26.96 o 10 1 2 4.04 -3.44 25.16 o -11 2 2 53.26 64.40 29.06 o -10 2 2 25.75 15.58 23.37 o -9 2 2 61.96 91.96 25.01 o -8 2 2 66.53 55.42 21.27 o -7 2 2 11.98 28.16 17.52 o -6 2 2 285.18 297.76 23.07 o -5 2 2 285.41 279.18 17.82 o -4 2 2 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