#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219299.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_2219299_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Babitha, K. S.' 'Fuess, Hartmut' _publ_section_title ; N-(3-Chlorophenyl)benzenesulfonamide ; _journal_coeditor_code CI2659 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1825 _journal_volume 64 _journal_year 2008 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8357 _cell_length_b 8.8357 _cell_length_c 32.0810 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file ci2659Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S12 P43212' _shelx_refln_list_code 4 _shelx_F_calc_maximum 177.48 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z+1/4' '-x, -y, z+1/2' '-x+1/2, y+1/2, -z+3/4' 'y, x, -z' 'y+1/2, -x+1/2, z+1/4' '-y+1/2, x+1/2, z+3/4' '-y, -x, -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 1 1 0 12419.88 15522.02 67.85 o 0 2 0 76.11 42.27 3.88 o 1 2 0 23190.11 26522.89 1966.65 o 2 2 0 227.83 233.54 7.12 o 1 3 0 36.70 62.12 15.40 o 2 3 0 1854.14 1836.84 57.75 o 3 3 0 2943.31 3090.87 36.13 o 0 4 0 4353.95 3816.86 124.61 o 1 4 0 812.43 799.99 12.16 o 2 4 0 1455.65 1353.22 18.23 o 3 4 0 271.48 308.05 17.34 o 4 4 0 273.66 266.02 7.98 o 1 5 0 209.50 187.69 3.80 o 2 5 0 27.72 31.30 4.74 o 3 5 0 579.37 564.32 11.53 o 4 5 0 337.91 381.32 25.22 o 5 5 0 1707.66 1599.04 35.22 o 0 6 0 2993.65 3101.98 36.45 o 1 6 0 93.07 80.93 2.97 o 2 6 0 80.68 70.36 3.85 o 3 6 0 155.47 155.58 7.54 o 4 6 0 826.12 755.39 39.45 o 5 6 0 96.02 90.95 5.28 o 6 6 0 22.71 18.09 2.80 o 1 7 0 995.34 1031.27 37.51 o 2 7 0 846.00 838.80 57.65 o 3 7 0 3.35 -0.19 5.69 o 4 7 0 10.29 14.92 3.31 o 5 7 0 31.19 27.82 2.16 o 6 7 0 263.02 238.08 8.55 o 7 7 0 19.62 16.15 2.69 o 0 8 0 78.37 87.89 3.31 o 1 8 0 14.58 14.97 5.92 o 2 8 0 57.10 52.80 7.94 o 3 8 0 16.87 14.72 5.11 o 4 8 0 3.28 4.15 2.39 o 5 8 0 16.89 13.00 1.94 o 6 8 0 10.88 2.04 3.23 o 1 9 0 2.90 3.11 2.43 o 2 9 0 224.11 222.45 22.64 o 3 9 0 29.34 24.03 4.07 o 4 9 0 13.14 13.72 1.65 o 5 9 0 12.70 16.93 1.37 o 0 10 0 0.23 1.18 3.00 o 1 10 0 4.60 -1.36 3.44 o 2 10 0 0.88 0.53 2.65 o 3 10 0 5.35 4.97 1.35 o 0 1 1 3034.50 2690.35 132.96 o 1 1 1 1577.08 1731.80 34.65 o -1 2 1 8261.70 8392.68 689.00 o 0 2 1 16239.65 15119.49 809.31 o 1 2 1 7744.12 8048.98 700.17 o 2 2 1 331.86 307.60 7.73 o -2 3 1 180.74 183.54 6.63 o -1 3 1 1345.66 1391.51 126.99 o 0 3 1 6363.43 5452.81 147.45 o 1 3 1 1354.82 1418.35 92.37 o 2 3 1 144.00 146.63 3.14 o 3 3 1 2.63 3.64 1.74 o -3 4 1 298.39 300.34 12.08 o -2 4 1 999.50 1115.62 15.47 o -1 4 1 546.32 525.68 10.16 o 0 4 1 1289.28 1184.28 13.51 o 1 4 1 525.32 512.27 16.06 o 2 4 1 1023.47 1145.83 41.66 o 3 4 1 227.04 219.43 14.75 o 4 4 1 21.12 24.49 2.40 o -4 5 1 1393.69 1292.17 59.56 o -3 5 1 37.22 27.41 2.10 o -2 5 1 2801.44 2700.28 27.58 o -1 5 1 882.75 947.96 20.42 o 0 5 1 4968.32 4843.83 66.82 o 1 5 1 788.72 851.02 14.79 o 2 5 1 2828.62 2671.47 27.45 o 3 5 1 37.08 30.94 2.75 o 4 5 1 1347.68 1189.96 42.65 o 5 5 1 78.41 61.80 2.97 o -5 6 1 496.47 487.26 10.31 o -4 6 1 308.76 305.01 28.34 o -3 6 1 629.86 634.76 42.01 o -2 6 1 267.98 279.00 12.21 o -1 6 1 1374.37 1490.23 85.54 o 0 6 1 25.82 23.49 1.44 o 1 6 1 1396.46 1573.25 47.42 o 2 6 1 293.70 308.52 7.90 o 3 6 1 577.07 555.06 15.31 o 4 6 1 335.90 335.78 7.00 o 5 6 1 510.63 501.40 31.07 o 6 6 1 199.92 178.33 8.87 o -6 7 1 15.92 8.33 8.32 o -5 7 1 0.57 3.23 4.12 o -4 7 1 157.46 150.84 19.15 o -3 7 1 1090.03 1073.07 125.88 o -2 7 1 285.22 285.42 18.01 o -1 7 1 644.45 663.72 14.52 o 0 7 1 609.07 659.11 25.58 o 1 7 1 655.90 671.42 20.10 o 2 7 1 303.17 296.20 25.40 o 3 7 1 1133.33 1111.51 99.53 o 4 7 1 166.33 152.37 5.66 o 5 7 1 2.41 6.70 1.46 o 6 7 1 13.96 15.38 2.23 o 7 7 1 134.21 125.43 3.00 o -6 8 1 11.98 13.12 1.48 o -5 8 1 62.69 58.63 2.99 o -4 8 1 21.05 18.54 1.98 o -3 8 1 88.13 86.09 3.04 o -2 8 1 159.98 167.17 17.67 o -1 8 1 148.83 140.74 9.29 o 0 8 1 91.85 80.52 2.33 o 1 8 1 150.49 142.54 3.91 o 2 8 1 142.59 152.59 18.26 o 3 8 1 83.94 84.14 6.76 o 4 8 1 21.85 19.22 2.75 o 5 8 1 54.72 51.19 3.53 o 6 8 1 16.00 15.32 1.48 o -5 9 1 6.57 6.41 2.07 o -4 9 1 67.47 69.92 7.30 o -3 9 1 52.79 54.64 8.27 o -2 9 1 8.29 6.01 2.23 o -1 9 1 78.92 87.56 6.49 o 0 9 1 36.64 33.90 1.75 o 1 9 1 73.96 83.22 6.19 o 2 9 1 9.77 7.48 1.76 o 3 9 1 60.85 72.93 13.73 o 4 9 1 76.80 79.51 10.15 o 5 9 1 6.24 6.73 1.26 o -3 10 1 1.11 -0.66 3.31 o -2 10 1 1.36 -1.18 4.04 o -1 10 1 25.11 30.17 6.84 o 0 10 1 20.02 19.26 1.22 o 1 10 1 27.59 32.17 3.88 o 2 10 1 1.49 -0.20 2.48 o 3 10 1 0.95 0.94 2.63 o 0 1 2 71.71 82.74 3.24 o 1 1 2 525.19 616.17 11.10 o -1 2 2 1031.73 999.03 57.22 o 0 2 2 16793.30 15064.87 749.16 o 1 2 2 981.98 1057.83 34.54 o 2 2 2 1678.78 1558.04 16.53 o -2 3 2 260.39 310.06 11.44 o -1 3 2 4025.85 3674.68 329.59 o 0 3 2 10735.66 10017.11 342.22 o 1 3 2 4049.93 3860.47 230.14 o 2 3 2 210.48 268.60 18.34 o 3 3 2 122.45 141.72 2.95 o -3 4 2 789.04 805.42 24.55 o -2 4 2 507.56 467.86 15.08 o -1 4 2 168.30 169.89 7.65 o 0 4 2 8131.77 7922.96 164.58 o 1 4 2 147.62 152.37 3.20 o 2 4 2 602.69 568.31 11.32 o 3 4 2 723.79 734.94 13.71 o 4 4 2 9.05 11.16 1.68 o -4 5 2 33.59 33.24 2.25 o -3 5 2 83.14 76.25 4.47 o -2 5 2 343.85 316.97 7.01 o -1 5 2 3214.76 3309.05 37.87 o 0 5 2 345.12 342.50 5.27 o 1 5 2 3333.47 3460.01 39.19 o 2 5 2 335.55 306.92 6.37 o 3 5 2 61.61 66.81 5.52 o 4 5 2 48.27 51.28 3.34 o 5 5 2 69.04 65.39 2.95 o -5 6 2 12.92 14.02 3.01 o -4 6 2 674.44 613.58 41.55 o -3 6 2 134.08 124.87 10.51 o -2 6 2 1049.72 1116.70 45.88 o -1 6 2 90.14 89.61 3.45 o 0 6 2 147.15 121.27 2.04 o 1 6 2 113.47 117.28 7.03 o 2 6 2 1077.26 1088.64 19.50 o 3 6 2 144.28 123.60 3.72 o 4 6 2 717.13 669.50 26.59 o 5 6 2 9.05 9.69 3.45 o 6 6 2 9.56 3.76 2.55 o -6 7 2 0.48 0.72 3.85 o -5 7 2 96.04 94.39 4.31 o -4 7 2 63.02 61.58 2.79 o -3 7 2 1235.10 1211.50 176.19 o -2 7 2 412.00 457.75 44.16 o -1 7 2 486.71 492.82 12.44 o 0 7 2 296.51 295.77 6.00 o 1 7 2 447.82 465.55 10.10 o 2 7 2 408.85 450.00 28.43 o 3 7 2 1219.33 1188.14 75.00 o 4 7 2 58.80 58.21 4.82 o 5 7 2 107.30 99.87 3.15 o 6 7 2 1.01 2.89 6.76 o 7 7 2 6.85 8.02 1.56 o -6 8 2 12.42 12.15 2.88 o -5 8 2 87.41 89.71 4.17 o -4 8 2 217.23 207.89 15.28 o -3 8 2 60.56 63.81 6.00 o -2 8 2 209.89 235.20 26.11 o -1 8 2 13.26 18.20 6.68 o 0 8 2 50.08 48.06 2.02 o 1 8 2 8.43 4.03 5.06 o 2 8 2 247.38 279.29 27.90 o 3 8 2 61.35 59.51 4.71 o 4 8 2 195.62 182.82 23.85 o 5 8 2 87.85 91.07 2.72 o 6 8 2 11.79 12.49 1.47 o -5 9 2 2.72 2.69 2.45 o -4 9 2 91.22 93.06 7.22 o -3 9 2 33.20 33.95 4.25 o -2 9 2 29.33 33.80 6.11 o -1 9 2 3.05 -2.63 4.61 o 0 9 2 0.89 1.43 2.93 o 1 9 2 5.52 6.27 2.45 o 2 9 2 19.41 23.56 2.20 o 3 9 2 35.40 36.84 1.95 o 4 9 2 94.38 88.47 4.12 o 5 9 2 3.77 2.44 1.55 o -3 10 2 9.63 5.52 1.72 o -2 10 2 10.97 11.00 3.42 o -1 10 2 24.62 26.64 4.47 o 0 10 2 60.58 61.32 3.47 o 1 10 2 21.14 22.11 4.17 o 2 10 2 13.04 14.47 1.88 o 3 10 2 7.33 7.91 1.14 o 0 1 3 2430.24 2241.94 112.93 o 1 1 3 10873.73 12256.52 519.66 o -1 2 3 7465.98 7704.02 607.01 o 0 2 3 5728.93 5408.58 259.80 o 1 2 3 7034.50 7540.48 721.29 o 2 2 3 540.74 765.41 10.15 o -2 3 3 4309.77 4408.55 79.53 o -1 3 3 559.02 539.09 19.30 o 0 3 3 3351.58 3177.22 99.31 o 1 3 3 541.90 566.58 34.80 o 2 3 3 4610.68 4870.87 175.75 o 3 3 3 114.24 108.38 12.50 o -3 4 3 1256.26 1263.92 67.63 o -2 4 3 87.52 104.12 3.56 o -1 4 3 2463.85 2495.94 79.94 o 0 4 3 534.60 567.84 12.42 o 1 4 3 2276.62 2258.63 97.41 o 2 4 3 101.65 114.81 3.39 o 3 4 3 1226.88 1224.14 17.56 o 4 4 3 548.18 528.08 10.94 o -4 5 3 209.82 202.47 13.56 o -3 5 3 1398.64 1382.09 98.98 o -2 5 3 1476.06 1509.20 20.56 o -1 5 3 1159.56 1094.65 16.76 o 0 5 3 663.01 582.55 12.57 o 1 5 3 1190.69 1142.62 26.73 o 2 5 3 1431.36 1380.93 19.90 o 3 5 3 1442.34 1477.05 26.37 o 4 5 3 233.73 225.20 5.17 o 5 5 3 55.09 50.89 2.49 o -5 6 3 133.50 114.59 3.61 o -4 6 3 272.26 257.22 24.18 o -3 6 3 13.58 20.67 9.64 o -2 6 3 135.31 132.70 6.17 o -1 6 3 1809.08 1858.61 74.09 o 0 6 3 93.13 80.32 1.83 o 1 6 3 1768.24 1828.67 86.12 o 2 6 3 135.62 133.90 3.43 o 3 6 3 5.17 -2.60 4.59 o 4 6 3 247.94 233.63 6.01 o 5 6 3 126.58 110.04 3.34 o 6 6 3 10.29 12.34 1.96 o -6 7 3 51.21 48.69 2.25 o -5 7 3 1.76 3.51 1.88 o -4 7 3 55.74 65.85 9.48 o -3 7 3 78.15 95.38 12.01 o -2 7 3 77.03 79.31 13.60 o -1 7 3 33.07 40.31 12.44 o 0 7 3 379.95 422.08 10.92 o 1 7 3 31.88 30.50 2.61 o 2 7 3 66.10 57.38 6.79 o 3 7 3 69.77 83.40 10.93 o 4 7 3 41.99 54.65 4.55 o 5 7 3 4.20 4.11 4.37 o 6 7 3 56.35 54.15 2.49 o 7 7 3 11.42 11.89 1.56 o -6 8 3 9.85 7.67 1.47 o -5 8 3 70.37 67.28 2.77 o -4 8 3 110.09 104.70 10.56 o -3 8 3 145.91 144.40 14.28 o -2 8 3 1.15 4.30 4.53 o -1 8 3 1.86 2.40 4.64 o 0 8 3 219.53 218.36 5.86 o 1 8 3 7.15 12.97 8.67 o 2 8 3 2.48 3.30 2.89 o 3 8 3 136.34 131.04 6.11 o 4 8 3 99.39 90.79 3.50 o 5 8 3 73.83 62.97 3.26 o 6 8 3 9.03 5.06 2.64 o -5 9 3 1.71 -0.17 2.80 o -4 9 3 21.79 25.09 4.36 o -3 9 3 13.82 16.08 3.15 o -2 9 3 102.13 109.64 12.01 o -1 9 3 56.55 63.35 10.64 o 0 9 3 55.14 62.29 4.73 o 1 9 3 46.78 54.39 3.61 o 2 9 3 107.23 112.67 6.14 o 3 9 3 11.02 14.55 3.90 o 4 9 3 20.36 21.07 1.75 o 5 9 3 2.65 3.40 1.91 o -3 10 3 17.13 16.15 1.67 o -2 10 3 4.60 5.09 4.23 o -1 10 3 5.19 8.11 1.56 o 0 10 3 28.59 28.19 1.94 o 1 10 3 3.49 4.12 3.07 o 2 10 3 3.39 4.61 1.35 o 3 10 3 21.49 22.26 4.50 o 0 0 4 7167.90 5741.37 63.30 o 0 1 4 1684.86 1362.30 54.40 o 1 1 4 31500.36 38729.06 387.54 o -1 2 4 172.18 183.68 17.88 o 0 2 4 1632.98 1264.97 50.44 o 1 2 4 238.58 273.15 15.77 o 2 2 4 1401.53 1444.78 34.83 o -2 3 4 1661.25 1724.20 41.10 o -1 3 4 1123.25 1104.04 30.20 o 0 3 4 4376.91 4059.88 112.30 o 1 3 4 1301.32 1365.16 100.63 o 2 3 4 1599.57 1746.15 60.75 o 3 3 4 1349.29 1219.71 67.25 o -3 4 4 300.26 271.36 16.16 o -2 4 4 1106.61 1022.40 15.12 o -1 4 4 147.78 176.38 3.77 o 0 4 4 5825.62 5737.75 102.12 o 1 4 4 141.23 191.70 11.21 o 2 4 4 1199.09 1153.10 50.75 o 3 4 4 349.56 328.98 7.04 o 4 4 4 3313.64 3400.18 82.99 o -4 5 4 54.17 48.89 6.08 o -3 5 4 890.58 806.38 70.07 o -2 5 4 393.62 382.71 14.73 o -1 5 4 14.37 30.42 8.32 o 0 5 4 1953.88 1979.78 28.07 o 1 5 4 20.52 28.95 6.51 o 2 5 4 348.40 342.64 6.92 o 3 5 4 940.10 902.30 16.80 o 4 5 4 61.38 58.82 2.47 o 5 5 4 202.99 189.44 4.50 o -5 6 4 199.29 177.37 19.45 o -4 6 4 533.48 555.17 58.74 o -3 6 4 334.14 320.03 42.07 o -2 6 4 265.59 259.15 20.33 o -1 6 4 346.80 362.44 17.10 o 0 6 4 811.95 876.66 11.88 o 1 6 4 377.69 373.28 7.88 o 2 6 4 278.32 283.00 6.63 o 3 6 4 305.89 303.65 16.12 o 4 6 4 544.65 532.17 11.32 o 5 6 4 177.35 154.25 7.68 o 6 6 4 51.05 49.67 2.42 o -6 7 4 35.45 35.10 2.05 o -5 7 4 73.68 70.90 2.90 o -4 7 4 72.18 79.42 14.70 o -3 7 4 221.80 224.52 32.07 o -2 7 4 116.83 123.28 24.37 o -1 7 4 813.96 840.36 56.56 o 0 7 4 6.58 2.57 2.27 o 1 7 4 855.38 891.82 16.77 o 2 7 4 99.52 110.34 8.16 o 3 7 4 196.02 186.52 7.73 o 4 7 4 64.99 75.30 5.06 o 5 7 4 64.26 56.05 2.99 o 6 7 4 33.95 35.86 3.45 o 7 7 4 58.68 62.89 6.38 o -6 8 4 69.30 64.97 2.40 o -5 8 4 81.64 71.70 7.70 o -4 8 4 38.77 40.51 3.23 o -3 8 4 76.04 84.23 5.01 o -2 8 4 204.26 216.48 24.84 o -1 8 4 215.96 206.03 19.00 o 0 8 4 46.99 52.45 2.02 o 1 8 4 204.45 206.64 12.91 o 2 8 4 198.55 220.62 18.75 o 3 8 4 82.41 84.83 10.07 o 4 8 4 38.66 39.44 2.24 o 5 8 4 86.63 79.86 4.63 o 6 8 4 70.38 73.55 2.28 o -5 9 4 14.64 13.18 1.29 o -4 9 4 11.09 13.92 6.08 o -3 9 4 5.19 7.61 3.85 o -2 9 4 60.30 70.92 2.78 o -1 9 4 35.19 42.89 2.52 o 0 9 4 229.21 225.48 9.11 o 1 9 4 40.78 56.31 8.00 o 2 9 4 64.71 73.43 2.76 o 3 9 4 3.42 -0.79 3.43 o 4 9 4 8.71 7.27 1.60 o 5 9 4 13.47 10.98 1.45 o -3 10 4 42.44 40.39 7.46 o -2 10 4 9.70 11.10 2.45 o -1 10 4 16.01 17.29 2.48 o 0 10 4 7.77 6.79 1.29 o 1 10 4 15.33 19.07 1.99 o 2 10 4 9.57 8.88 1.33 o 3 10 4 48.12 42.05 3.50 o 0 1 5 3315.21 3143.06 147.90 o 1 1 5 15.92 37.84 7.81 o -1 2 5 24849.76 26267.49 1973.79 o 0 2 5 3470.08 2994.90 123.52 o 1 2 5 24310.24 28494.62 2758.63 o 2 2 5 9302.50 10464.75 346.63 o -2 3 5 1753.51 1855.14 18.34 o -1 3 5 2787.27 2659.61 178.07 o 0 3 5 35.95 20.54 0.80 o 1 3 5 2524.82 2596.33 228.43 o 2 3 5 1864.97 1934.55 99.48 o 3 3 5 8240.72 9063.47 403.53 o -3 4 5 17.39 11.74 1.54 o -2 4 5 2721.93 2917.87 53.61 o -1 4 5 1763.29 1767.92 22.92 o 0 4 5 2.15 0.77 1.22 o 1 4 5 1727.39 1827.06 100.07 o 2 4 5 2870.95 3159.17 243.74 o 3 4 5 18.28 18.21 1.51 o 4 4 5 82.06 79.02 5.14 o -4 5 5 369.55 354.81 25.73 o -3 5 5 14.15 15.31 2.09 o -2 5 5 426.20 388.12 10.77 o -1 5 5 284.84 280.44 5.82 o 0 5 5 2895.20 2915.35 52.63 o 1 5 5 297.93 290.90 18.99 o 2 5 5 507.19 480.11 10.72 o 3 5 5 20.25 22.80 2.09 o 4 5 5 347.99 331.64 20.39 o 5 5 5 72.74 68.95 3.93 o -5 6 5 145.65 131.72 11.34 o -4 6 5 194.14 185.31 18.43 o -3 6 5 656.57 612.27 59.84 o -2 6 5 418.69 419.37 33.70 o -1 6 5 1124.94 1164.84 82.32 o 0 6 5 96.48 105.29 2.10 o 1 6 5 1117.55 1205.03 20.08 o 2 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