#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224867.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_2224867_Fobs loop_ _publ_author_name 'Suchetan, P. A.' 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; N-(4-Chlorobenzoyl)-4-methylbenzenesulfonamide ; _journal_coeditor_code BT5156 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o327 _journal_volume 66 _journal_year 2010 _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 122.160 _cell_angle_gamma 90.000 _cell_length_a 25.6750 _cell_length_b 12.0508 _cell_length_c 22.1910 _exptl_crystal_F_000 2560.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file bt5156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DAS15 C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 679.11 _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 25621.99 25664.73 88.29 o 6 0 0 31390.18 30659.34 83.80 o 8 0 0 235.39 220.59 14.62 o 10 0 0 2316.34 2222.38 39.29 o 12 0 0 3666.83 3660.57 49.02 o 14 0 0 1154.84 1218.28 38.47 o 16 0 0 4733.27 4572.98 68.71 o 18 0 0 12385.95 12708.38 273.79 o 20 0 0 3716.93 3901.03 173.07 o 22 0 0 1986.02 2176.04 71.06 o 24 0 0 7.92 82.94 61.03 o 26 0 0 0.15 5.70 69.68 o 3 1 0 15165.30 15754.35 231.35 o 5 1 0 29.49 47.28 6.95 o 7 1 0 3026.48 2856.01 25.51 o 9 1 0 1187.60 1165.50 13.55 o 11 1 0 45.22 24.19 9.39 o 13 1 0 1712.15 1886.10 27.59 o 15 1 0 7.73 18.95 18.40 o 17 1 0 2125.40 2111.83 52.76 o 19 1 0 1048.84 1017.20 37.18 o 21 1 0 775.39 779.20 37.54 o 23 1 0 22.11 38.83 39.48 o 25 1 0 72.99 114.13 70.83 o 27 1 0 24.57 87.79 53.73 o 0 2 0 3.65 9.31 5.95 o 2 2 0 19514.82 17752.43 39.83 o 4 2 0 816.45 794.37 12.82 o 6 2 0 21739.16 22940.21 144.55 o 8 2 0 3711.46 3370.91 31.26 o 10 2 0 2251.42 2285.14 31.78 o 12 2 0 260.94 205.95 13.29 o 14 2 0 0.55 5.88 15.78 o 16 2 0 629.36 569.32 23.39 o 18 2 0 55.07 56.70 27.82 o 20 2 0 33.13 41.02 28.93 o 22 2 0 1583.06 1686.98 67.57 o 24 2 0 376.99 268.86 43.28 o 26 2 0 3.45 -14.42 72.33 o 1 3 0 52930.59 51187.30 202.63 o 3 3 0 9748.55 10262.46 53.01 o 5 3 0 19515.59 20061.63 171.68 o 7 3 0 24758.69 26083.72 240.43 o 9 3 0 869.46 898.58 15.95 o 11 3 0 567.17 699.50 18.83 o 13 3 0 177.95 238.53 14.57 o 15 3 0 1.76 -2.38 17.69 o 17 3 0 546.96 516.08 26.63 o 19 3 0 1598.23 1498.64 56.14 o 21 3 0 6.07 16.57 35.86 o 23 3 0 216.04 145.26 41.42 o 25 3 0 3.73 29.95 70.60 o 0 4 0 4458.23 4436.61 34.25 o 2 4 0 396.09 501.42 9.28 o 4 4 0 10081.41 10279.32 53.18 o 6 4 0 13373.08 14839.77 118.87 o 8 4 0 2542.26 2252.43 44.34 o 10 4 0 8175.94 8964.98 73.40 o 12 4 0 133.66 124.07 14.43 o 14 4 0 309.49 345.37 33.60 o 16 4 0 95.26 58.74 31.98 o 18 4 0 469.17 492.63 39.58 o 20 4 0 7.95 47.40 46.04 o 22 4 0 340.88 423.42 59.05 o 24 4 0 123.08 210.06 61.04 o 26 4 0 82.36 117.33 90.93 o 1 5 0 11232.92 11313.80 73.84 o 3 5 0 15858.95 15437.48 114.08 o 5 5 0 11790.26 12950.19 54.85 o 7 5 0 698.87 642.95 16.58 o 9 5 0 1475.94 1600.79 26.97 o 11 5 0 448.56 409.63 21.91 o 13 5 0 481.80 513.78 25.83 o 15 5 0 84.52 40.60 36.23 o 17 5 0 28.10 19.41 34.49 o 19 5 0 171.07 125.12 36.79 o 21 5 0 832.13 867.77 61.37 o 23 5 0 6.15 58.12 51.66 o 25 5 0 115.84 152.55 89.31 o 0 6 0 2005.37 1478.83 27.21 o 2 6 0 14580.09 15631.35 136.25 o 4 6 0 371.28 308.92 12.05 o 6 6 0 3121.65 3195.27 47.62 o 8 6 0 477.11 549.51 16.54 o 10 6 0 1020.62 936.40 40.24 o 12 6 0 41.97 32.87 31.78 o 14 6 0 338.64 299.44 38.87 o 16 6 0 0.74 8.90 42.12 o 18 6 0 323.36 150.03 37.43 o 20 6 0 1.50 18.22 38.99 o 22 6 0 244.27 309.10 71.39 o 24 6 0 1.14 -48.52 87.83 o 1 7 0 6419.73 6363.43 55.73 o 3 7 0 2356.41 2203.35 34.88 o 5 7 0 630.49 582.14 18.56 o 7 7 0 0.34 17.26 14.77 o 9 7 0 5.20 -3.74 30.50 o 11 7 0 17.26 40.98 34.33 o 13 7 0 178.43 145.54 37.78 o 15 7 0 1284.57 1290.79 55.33 o 17 7 0 82.78 54.98 42.67 o 19 7 0 725.78 872.92 47.49 o 21 7 0 126.54 157.26 42.28 o 23 7 0 33.02 19.19 86.84 o 0 8 0 703.47 789.05 58.28 o 2 8 0 235.32 246.42 34.18 o 4 8 0 342.32 390.29 32.85 o 6 8 0 285.28 266.59 23.56 o 8 8 0 157.39 100.90 24.23 o 10 8 0 2390.89 2250.07 84.45 o 12 8 0 72.20 79.28 39.65 o 14 8 0 884.58 871.42 71.00 o 16 8 0 286.31 284.55 48.58 o 18 8 0 7.69 -8.83 48.46 o 20 8 0 18.10 29.32 43.05 o 22 8 0 0.48 -8.86 55.28 o 1 9 0 640.82 601.10 43.23 o 3 9 0 1383.61 1270.10 49.03 o 5 9 0 1422.49 1356.30 93.29 o 7 9 0 20.09 17.89 34.81 o 9 9 0 2415.41 2359.09 59.50 o 11 9 0 56.18 83.94 39.97 o 13 9 0 4.32 29.19 39.21 o 15 9 0 0.13 26.73 66.79 o 17 9 0 34.27 10.65 45.97 o 19 9 0 23.06 65.79 82.39 o 21 9 0 41.55 90.11 53.43 o 0 10 0 1019.37 958.32 75.38 o 2 10 0 11.00 8.41 41.79 o 4 10 0 258.55 305.74 40.74 o 6 10 0 0.10 26.10 35.89 o 8 10 0 37.12 77.20 69.79 o 10 10 0 233.69 248.17 69.64 o 12 10 0 401.13 357.76 80.05 o 14 10 0 626.00 922.04 56.28 o 16 10 0 22.10 36.79 81.31 o 18 10 0 402.62 458.44 85.88 o 20 10 0 36.55 287.72 93.64 o 1 11 0 1969.65 1963.81 100.80 o 3 11 0 2877.62 2906.11 140.41 o 5 11 0 55.71 49.27 41.69 o 7 11 0 1410.06 1400.76 94.96 o 9 11 0 588.77 655.52 88.20 o 11 11 0 196.61 127.73 71.51 o 13 11 0 377.65 407.82 84.70 o 15 11 0 79.87 32.84 88.62 o 17 11 0 14.86 -4.23 80.10 o 0 12 0 95.20 87.26 60.14 o 2 12 0 1.16 -0.30 40.65 o 4 12 0 2.46 11.75 41.68 o 6 12 0 17.51 111.22 71.58 o 8 12 0 0.27 19.11 69.25 o 10 12 0 173.00 294.20 76.07 o 12 12 0 436.46 503.88 83.93 o 14 12 0 14.52 -6.76 78.17 o 16 12 0 21.12 -26.15 90.62 o 1 13 0 3.27 -26.30 44.15 o 3 13 0 53.62 57.57 59.13 o 5 13 0 8.66 6.16 71.53 o 7 13 0 379.41 327.24 82.31 o 9 13 0 292.70 119.75 89.33 o 11 13 0 6.61 7.99 86.10 o 13 13 0 1.95 -43.35 83.17 o 0 14 0 0.78 -12.53 68.74 o 2 14 0 3.28 75.37 76.15 o 4 14 0 61.02 160.07 80.28 o 6 14 0 227.22 226.23 77.92 o 8 14 0 250.85 310.19 101.26 o 10 14 0 647.22 720.79 97.79 o 1 15 0 5.54 29.76 81.42 o -27 1 1 86.07 113.44 52.99 o -25 1 1 0.15 -1.98 49.48 o -23 1 1 71.27 105.67 43.91 o -21 1 1 224.50 270.66 38.03 o -19 1 1 415.89 380.65 30.02 o -17 1 1 1.84 9.00 22.98 o -15 1 1 151.99 179.23 17.92 o -13 1 1 40.63 25.66 11.91 o -11 1 1 814.14 644.26 20.03 o -9 1 1 1186.82 1107.33 15.06 o -7 1 1 23135.71 23692.91 175.87 o -5 1 1 16005.68 17001.27 116.34 o -3 1 1 10016.43 9297.48 51.79 o 1 1 1 255.44 892.72 17.18 o 3 1 1 16169.10 16082.46 89.41 o 5 1 1 39882.46 38722.34 212.07 o 7 1 1 128.66 113.03 7.55 o 9 1 1 4950.72 4767.79 41.34 o 11 1 1 345.71 287.95 11.35 o 13 1 1 1216.09 1224.49 29.93 o 15 1 1 17.87 26.17 19.98 o 17 1 1 2112.37 2015.13 46.82 o 19 1 1 2457.31 2526.73 47.11 o 21 1 1 280.73 339.05 34.57 o 23 1 1 18.36 41.66 32.52 o 25 1 1 207.02 199.65 41.97 o -26 2 1 230.05 266.18 47.98 o -24 2 1 7.98 -5.63 51.12 o -22 2 1 117.27 158.31 38.92 o -20 2 1 2217.71 2198.22 53.63 o -18 2 1 966.36 1094.50 41.86 o -16 2 1 2029.09 2063.43 31.70 o -14 2 1 4.82 20.74 15.66 o -12 2 1 3572.96 4178.63 47.61 o -10 2 1 24687.57 25957.90 255.26 o -8 2 1 507.29 446.11 12.45 o -6 2 1 16148.96 16510.02 118.84 o -4 2 1 5216.94 5711.16 26.34 o -2 2 1 4588.96 4196.28 40.68 o 0 2 1 97471.77 90566.61 940.19 o 2 2 1 48544.59 46529.98 304.89 o 4 2 1 41312.68 41252.62 260.22 o 6 2 1 12671.48 13108.78 84.37 o 8 2 1 20905.93 20892.37 177.85 o 10 2 1 15988.21 17352.54 123.45 o 12 2 1 128.19 182.20 13.10 o 14 2 1 3132.37 3094.91 35.22 o 16 2 1 150.69 163.52 22.00 o 18 2 1 1121.87 1138.47 37.24 o 20 2 1 283.68 343.87 32.16 o 22 2 1 86.22 109.69 33.29 o 24 2 1 1.72 38.12 40.33 o 26 2 1 103.95 185.90 82.03 o -27 3 1 109.36 88.36 72.30 o -25 3 1 89.37 63.32 48.78 o -23 3 1 150.16 162.29 49.03 o -21 3 1 169.98 169.25 38.28 o -19 3 1 4835.03 5156.67 89.74 o -17 3 1 8622.87 8699.75 68.95 o -15 3 1 267.81 260.72 25.51 o -13 3 1 2012.56 1915.23 27.45 o -11 3 1 379.28 285.29 16.74 o -9 3 1 8453.62 8204.80 74.13 o -7 3 1 25882.75 27203.35 84.90 o -5 3 1 76903.61 75666.19 442.68 o -3 3 1 278.06 291.95 6.76 o -1 3 1 18399.54 16957.28 86.04 o 1 3 1 47.34 39.87 9.93 o 3 3 1 37870.54 36368.93 343.68 o 5 3 1 106.47 111.39 12.03 o 7 3 1 7619.47 7517.73 61.65 o 9 3 1 5781.88 6688.39 44.79 o 11 3 1 1305.01 1526.92 22.52 o 13 3 1 287.02 267.87 20.34 o 15 3 1 11.45 -0.64 18.71 o 17 3 1 1535.15 1663.88 41.43 o 19 3 1 158.40 191.39 35.49 o 21 3 1 979.85 1125.94 49.21 o 23 3 1 710.69 993.59 95.06 o 25 3 1 20.31 78.16 53.30 o -26 4 1 54.25 99.87 81.71 o -24 4 1 65.47 10.32 81.11 o -22 4 1 515.75 480.03 56.46 o -20 4 1 80.59 204.49 50.57 o -18 4 1 152.29 179.92 35.28 o -16 4 1 9.27 19.91 29.78 o -14 4 1 352.36 418.25 33.80 o -12 4 1 471.93 399.05 29.67 o -10 4 1 1823.73 1724.22 36.32 o -8 4 1 2460.89 3110.70 35.67 o -6 4 1 4500.67 3758.64 39.14 o -4 4 1 429.53 509.20 10.18 o -2 4 1 14526.19 14865.63 94.32 o 0 4 1 492.04 461.68 8.05 o 2 4 1 4628.29 4703.31 22.35 o 4 4 1 7689.94 7344.62 73.63 o 6 4 1 6.31 32.13 8.53 o 8 4 1 17763.04 18916.79 116.24 o 10 4 1 7.59 4.69 11.14 o 12 4 1 133.90 139.72 15.14 o 14 4 1 594.26 599.50 39.29 o 16 4 1 258.99 215.47 34.21 o 18 4 1 0.29 -20.93 34.90 o 20 4 1 352.46 412.51 54.09 o 22 4 1 349.42 423.69 58.88 o 24 4 1 156.91 234.69 58.02 o -25 5 1 213.76 190.65 89.20 o -23 5 1 394.37 453.32 92.65 o -21 5 1 347.94 360.48 51.96 o -19 5 1 2970.17 3322.56 77.17 o -17 5 1 791.54 784.82 41.54 o -15 5 1 1234.17 1225.41 119.24 o -13 5 1 123.21 131.46 20.75 o -11 5 1 151.00 139.26 18.00 o -9 5 1 2449.02 2493.68 35.68 o -7 5 1 13837.73 14152.09 138.38 o -5 5 1 5181.89 5031.40 40.73 o -3 5 1 14350.85 14603.21 165.96 o -1 5 1 8323.13 8503.37 45.57 o 1 5 1 2782.03 2754.77 32.23 o 3 5 1 2731.42 2504.32 19.83 o 5 5 1 618.06 519.51 17.07 o 7 5 1 10486.46 10895.07 170.79 o 9 5 1 13481.32 13506.55 83.62 o 11 5 1 43.71 23.05 17.07 o 13 5 1 174.11 122.62 22.55 o 15 5 1 639.50 524.81 43.05 o 17 5 1 70.03 -2.53 32.96 o 19 5 1 1226.86 1058.35 47.81 o 21 5 1 547.89 721.59 60.99 o 23 5 1 0.28 30.63 51.21 o -24 6 1 189.58 295.22 96.14 o -22 6 1 419.87 425.90 89.20 o -20 6 1 0.39 40.29 37.50 o -18 6 1 327.71 351.54 40.54 o -16 6 1 1067.19 1018.08 73.49 o -14 6 1 300.32 315.12 38.94 o -12 6 1 1272.77 1267.15 46.07 o -10 6 1 6619.09 6949.21 52.69 o -8 6 1 8237.35 8000.66 107.66 o -6 6 1 3755.46 3420.30 39.75 o -4 6 1 14168.25 14591.37 201.61 o -2 6 1 979.26 1056.81 21.20 o 0 6 1 72.27 56.65 12.68 o 2 6 1 35.45 67.90 11.10 o 4 6 1 2180.12 1943.63 20.43 o 6 6 1 892.62 1094.61 23.49 o 8 6 1 159.64 111.91 16.88 o 10 6 1 396.60 384.76 34.75 o 12 6 1 1169.18 1278.30 48.64 o 14 6 1 128.14 126.11 39.61 o 16 6 1 1045.13 1182.58 55.54 o 18 6 1 105.39 122.62 45.39 o 20 6 1 347.87 295.99 42.44 o 22 6 1 0.29 32.68 51.27 o 24 6 1 73.83 78.47 54.30 o -23 7 1 82.50 82.08 78.53 o -21 7 1 131.40 157.37 50.57 o -19 7 1 11.91 6.41 38.18 o -17 7 1 990.39 953.86 54.10 o -15 7 1 1010.84 963.81 59.75 o -13 7 1 166.96 252.03 38.10 o -11 7 1 7095.34 7713.86 89.96 o -9 7 1 1487.16 1538.04 33.56 o -7 7 1 11.02 17.33 14.40 o -5 7 1 155.27 103.83 11.17 o -3 7 1 2204.03 2332.78 20.12 o -1 7 1 1818.64 1800.96 23.81 o 1 7 1 15092.46 14971.07 109.48 o 3 7 1 1056.24 1167.07 35.23 o 5 7 1 5183.22 5264.61 68.55 o 7 7 1 1119.38 978.83 24.07 o 9 7 1 9059.16 9106.41 107.30 o 11 7 1 34.17 76.94 41.81 o 13 7 1 1875.01 1466.62 73.96 o 15 7 1 183.41 224.90 45.40 o 17 7 1 41.69 27.95 44.51 o 19 7 1 454.27 364.08 49.68 o 21 7 1 200.96 158.82 41.90 o 23 7 1 74.97 104.36 55.86 o -22 8 1 272.90 353.36 65.22 o -20 8 1 84.58 153.61 56.47 o -18 8 1 55.22 91.37 69.76 o -16 8 1 53.32 83.48 42.72 o -14 8 1 915.08 945.00 51.10 o -12 8 1 114.73 139.35 37.10 o -10 8 1 4245.08 4060.18 110.49 o -8 8 1 2882.97 2720.19 115.30 o -6 8 1 4344.90 4377.31 64.83 o -4 8 1 56.26 22.39 27.42 o -2 8 1 4364.44 4218.22 152.71 o 0 8 1 115.96 93.40 33.74 o 2 8 1 400.08 370.79 36.38 o 4 8 1 339.11 329.26 19.03 o 6 8 1 369.77 338.52 17.97 o 8 8 1 2.35 -1.66 23.91 o 10 8 1 3933.30 3687.37 72.06 o 12 8 1 86.00 97.58 42.11 o 14 8 1 292.18 297.78 45.63 o 16 8 1 277.36 244.96 43.87 o 18 8 1 17.94 22.15 49.47 o 20 8 1 465.88 520.81 50.22 o 22 8 1 26.55 47.23 40.37 o -21 9 1 4.49 19.25 55.29 o -19 9 1 24.07 -32.46 80.80 o -17 9 1 8.50 -36.66 77.89 o -15 9 1 126.78 4.80 72.74 o -13 9 1 1598.26 1535.63 96.61 o -11 9 1 207.65 266.20 69.67 o -9 9 1 196.42 329.10 68.28 o -7 9 1 1206.92 1248.24 46.86 o -5 9 1 2446.53 2445.13 58.37 o -3 9 1 2106.08 2083.64 55.66 o -1 9 1 2693.93 2555.73 59.99 o 1 9 1 4355.68 4655.67 78.94 o 3 9 1 1685.83 1664.27 52.10 o 5 9 1 698.56 697.39 65.55 o 7 9 1 1058.39 921.17 45.54 o 9 9 1 489.95 420.60 41.90 o 11 9 1 599.60 572.40 46.69 o 13 9 1 374.41 352.36 48.23 o 15 9 1 63.19 83.42 44.93 o 17 9 1 2.49 -18.82 48.36 o 19 9 1 3.83 28.23 48.63 o 21 9 1 99.96 98.28 43.02 o -20 10 1 38.90 11.46 85.37 o -18 10 1 46.30 81.65 72.05 o -16 10 1 139.74 170.82 80.66 o -14 10 1 0.47 -21.83 78.59 o -12 10 1 410.40 422.57 72.99 o -10 10 1 132.73 129.77 72.23 o -8 10 1 88.89 106.35 65.76 o -6 10 1 121.58 82.52 36.75 o -4 10 1 900.22 775.80 46.74 o -2 10 1 1143.66 886.49 50.91 o 0 10 1 1974.11 1983.74 90.91 o 2 10 1 284.04 295.92 44.21 o 4 10 1 362.85 323.38 44.28 o 6 10 1 152.19 169.17 38.32 o 8 10 1 0.00 -1.43 62.63 o 10 10 1 76.92 36.92 66.90 o 12 10 1 0.87 9.85 77.81 o 14 10 1 56.63 12.64 39.98 o 16 10 1 117.98 129.95 47.54 o 18 10 1 274.26 391.45 58.48 o -19 11 1 221.51 281.37 94.29 o -17 11 1 34.76 -49.47 75.70 o -15 11 1 47.77 102.55 86.20 o -13 11 1 11.22 40.25 71.05 o -11 11 1 67.71 44.85 73.96 o -9 11 1 951.47 1089.10 95.77 o -7 11 1 863.59 809.77 79.29 o -5 11 1 562.54 487.70 44.06 o -3 11 1 5284.65 5292.05 92.77 o -1 11 1 1228.50 1216.03 80.10 o 1 11 1 10.88 0.63 43.72 o 3 11 1 177.40 130.18 41.84 o 5 11 1 450.99 360.14 44.08 o 7 11 1 159.24 167.83 66.66 o 9 11 1 6.69 -13.15 70.01 o 11 11 1 39.65 64.69 71.20 o 13 11 1 44.63 13.89 74.67 o 15 11 1 154.40 116.39 89.37 o 17 11 1 62.16 154.70 95.15 o -16 12 1 29.39 26.23 94.42 o -14 12 1 59.65 55.72 87.25 o -12 12 1 258.97 181.33 75.37 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