#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234529.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_2234529_Fobs loop_ _publ_author_name 'Suchetan, P. A.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; N-(3-Methylbenzoyl)benzenesulfonamide ; _journal_coeditor_code BT5866 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1327 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.920 _cell_angle_gamma 90.000 _cell_length_a 11.6028 _cell_length_b 35.1000 _cell_length_c 10.4886 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file bt5866Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NEW: P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.65 _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+1/2' '-x, -y, -z' 'x, -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 2 0 0 246.78 252.15 11.14 o 3 0 0 60834.40 62094.65 395.93 o 4 0 0 19790.92 19716.79 391.70 o 5 0 0 3346.19 3777.73 47.04 o 6 0 0 183.88 219.06 14.64 o 7 0 0 604.02 648.46 34.32 o 8 0 0 98.85 118.95 45.10 o 9 0 0 2138.45 2064.43 90.80 o 10 0 0 123.34 157.90 52.79 o 11 0 0 935.61 1120.02 81.78 o 12 0 0 959.53 853.89 76.06 o 13 0 0 72.65 -59.93 59.93 o 2 1 0 15344.61 14937.49 86.89 o 3 1 0 13675.27 13188.17 69.34 o 4 1 0 0.01 16.18 10.75 o 5 1 0 0.80 12.68 7.34 o 6 1 0 1644.58 1783.20 27.21 o 7 1 0 1140.12 1078.00 22.78 o 8 1 0 261.41 255.60 19.41 o 9 1 0 2748.25 2888.68 72.21 o 10 1 0 625.76 647.36 87.23 o 11 1 0 45.53 53.63 56.42 o 12 1 0 80.59 35.78 160.55 o 13 1 0 222.75 322.70 123.43 o 2 2 0 393.98 491.64 10.58 o 3 2 0 18778.53 19371.36 93.97 o 4 2 0 47.04 85.51 6.46 o 5 2 0 1463.15 1422.57 33.95 o 6 2 0 100.16 101.10 8.91 o 7 2 0 2189.52 2205.09 27.94 o 8 2 0 119.97 139.30 33.56 o 9 2 0 149.08 203.27 39.08 o 10 2 0 282.64 313.75 86.44 o 11 2 0 386.22 300.79 45.42 o 12 2 0 248.29 260.70 42.35 o 13 2 0 8.94 94.54 108.63 o 2 3 0 23975.92 23449.96 118.52 o 3 3 0 42100.13 40406.71 162.57 o 4 3 0 9.10 9.98 7.26 o 5 3 0 68.80 61.64 9.24 o 6 3 0 2035.10 2189.78 36.98 o 7 3 0 27.15 38.70 17.14 o 8 3 0 8.56 -16.25 22.39 o 9 3 0 1002.78 932.46 51.06 o 10 3 0 65.33 99.82 70.86 o 11 3 0 63.98 106.33 50.02 o 12 3 0 24.74 48.27 144.55 o 13 3 0 94.04 190.41 95.79 o 1 4 0 566.51 568.97 18.25 o 2 4 0 10662.64 10788.57 71.06 o 3 4 0 65.99 127.43 19.20 o 4 4 0 1426.92 1441.22 15.69 o 5 4 0 93.86 117.72 8.88 o 6 4 0 124.18 160.18 14.42 o 7 4 0 353.48 397.45 36.37 o 8 4 0 214.55 193.04 39.66 o 9 4 0 2030.54 2093.56 66.77 o 10 4 0 678.74 699.94 55.65 o 11 4 0 119.78 193.18 44.18 o 12 4 0 13.26 6.71 33.08 o 13 4 0 58.97 88.91 179.11 o 1 5 0 2021.53 2065.37 18.41 o 2 5 0 5419.32 5008.84 29.27 o 3 5 0 1753.90 1810.81 22.75 o 4 5 0 595.99 616.85 12.19 o 5 5 0 12.43 3.34 9.25 o 6 5 0 7783.78 7635.70 38.54 o 7 5 0 290.43 276.61 14.83 o 8 5 0 197.64 215.26 94.51 o 9 5 0 1489.85 1596.54 75.69 o 10 5 0 153.25 171.24 40.82 o 11 5 0 1.91 8.67 37.23 o 12 5 0 1.45 -21.04 57.72 o 13 5 0 10.35 -39.21 50.78 o 0 6 0 23248.22 22513.58 56.01 o 1 6 0 13015.97 12970.01 47.76 o 2 6 0 32560.88 32257.44 351.48 o 3 6 0 9622.24 10255.48 85.04 o 4 6 0 1940.99 2369.72 21.25 o 5 6 0 1146.44 1153.25 18.10 o 6 6 0 15.81 13.68 12.65 o 7 6 0 2850.67 3015.99 27.81 o 8 6 0 1689.22 1652.28 85.44 o 9 6 0 94.24 46.38 44.55 o 10 6 0 964.53 962.53 54.62 o 11 6 0 680.15 562.56 65.05 o 12 6 0 36.44 127.70 36.23 o 13 6 0 85.55 -56.29 56.29 o 1 7 0 23579.28 23118.76 214.79 o 2 7 0 1927.32 1934.08 20.57 o 3 7 0 1167.90 1191.50 17.75 o 4 7 0 392.85 474.40 19.82 o 5 7 0 1.04 -2.54 9.76 o 6 7 0 1352.99 1440.81 26.14 o 7 7 0 4147.07 4167.35 38.99 o 8 7 0 916.64 914.08 51.16 o 9 7 0 343.74 297.11 73.55 o 10 7 0 92.76 112.64 39.02 o 11 7 0 917.72 885.49 139.59 o 12 7 0 130.30 123.56 64.09 o 13 7 0 14.71 21.63 57.46 o 0 8 0 14092.91 13682.34 81.13 o 1 8 0 6554.47 6207.77 38.94 o 2 8 0 13.22 10.35 8.04 o 3 8 0 7984.47 7995.59 68.66 o 4 8 0 6.61 30.42 13.38 o 5 8 0 11.92 42.41 10.50 o 6 8 0 2794.26 3093.45 34.02 o 7 8 0 914.51 1026.25 22.25 o 8 8 0 408.41 395.97 65.64 o 9 8 0 0.00 -35.68 56.20 o 10 8 0 146.65 16.89 63.71 o 11 8 0 30.72 -22.56 67.85 o 12 8 0 140.07 -5.63 56.74 o 13 8 0 5.11 79.65 53.50 o 1 9 0 1053.75 1150.11 19.56 o 2 9 0 689.44 709.59 12.03 o 3 9 0 205.57 240.41 12.31 o 4 9 0 4337.56 4562.97 44.00 o 5 9 0 67.31 42.03 12.64 o 6 9 0 0.01 -2.50 10.54 o 7 9 0 1.38 27.55 19.08 o 8 9 0 1771.35 1594.65 81.73 o 9 9 0 363.85 469.24 72.26 o 10 9 0 0.23 -59.59 59.59 o 11 9 0 4.76 -5.07 59.08 o 12 9 0 19.24 -45.14 45.14 o 13 9 0 19.55 129.97 57.03 o 0 10 0 7722.06 7987.97 44.43 o 1 10 0 1037.51 980.92 15.22 o 2 10 0 3305.35 3373.15 24.57 o 3 10 0 1622.80 1745.37 22.22 o 4 10 0 3909.00 3962.32 49.94 o 5 10 0 2679.04 2828.60 30.93 o 6 10 0 1286.14 1278.64 19.42 o 7 10 0 1581.30 1693.22 34.55 o 8 10 0 1202.03 1177.27 47.09 o 9 10 0 418.96 472.88 73.99 o 10 10 0 108.62 81.44 64.42 o 11 10 0 867.68 725.15 80.92 o 12 10 0 110.41 -17.83 53.53 o 13 10 0 2.01 -29.56 59.47 o 1 11 0 2749.38 2718.44 22.13 o 2 11 0 22.87 35.09 9.74 o 3 11 0 6311.96 6489.25 64.37 o 4 11 0 1862.98 1917.49 25.52 o 5 11 0 582.65 696.78 19.68 o 6 11 0 241.94 250.05 14.95 o 7 11 0 830.46 905.84 33.13 o 8 11 0 485.97 472.92 26.39 o 9 11 0 29.65 49.17 60.35 o 10 11 0 19.10 -13.46 57.90 o 11 11 0 337.47 139.03 69.88 o 12 11 0 7.22 -74.48 74.48 o 13 11 0 5.13 -59.29 59.29 o 0 12 0 13208.78 13208.21 87.78 o 1 12 0 35.99 76.38 10.61 o 2 12 0 1726.65 1659.34 18.11 o 3 12 0 5.54 28.75 9.75 o 4 12 0 1674.50 1623.98 24.40 o 5 12 0 1285.98 1451.28 32.94 o 6 12 0 63.76 57.07 16.22 o 7 12 0 2958.24 3156.79 46.02 o 8 12 0 141.39 108.21 23.50 o 9 12 0 1148.38 1298.28 89.48 o 10 12 0 25.25 53.08 66.38 o 11 12 0 45.23 -58.28 58.28 o 12 12 0 6.33 24.48 74.11 o 1 13 0 823.75 880.25 16.09 o 2 13 0 1670.52 1680.82 18.98 o 3 13 0 2515.90 2302.80 22.30 o 4 13 0 813.66 995.49 21.73 o 5 13 0 0.31 -14.72 14.72 o 6 13 0 378.33 385.10 22.24 o 7 13 0 463.83 527.29 27.23 o 8 13 0 170.37 138.11 28.72 o 9 13 0 444.91 460.27 69.66 o 10 13 0 192.72 237.61 65.74 o 11 13 0 44.53 -66.54 66.54 o 12 13 0 53.55 -73.16 73.16 o 0 14 0 125.77 71.57 15.67 o 1 14 0 571.17 579.68 23.08 o 2 14 0 2702.08 2778.17 40.76 o 3 14 0 0.41 5.11 9.95 o 4 14 0 79.71 73.92 14.30 o 5 14 0 32.56 -1.17 15.97 o 6 14 0 1229.78 1237.45 30.68 o 7 14 0 197.78 247.94 26.02 o 8 14 0 0.55 1.23 23.16 o 9 14 0 561.66 454.63 71.44 o 10 14 0 118.20 180.70 66.72 o 11 14 0 199.72 48.59 72.43 o 12 14 0 141.93 -66.61 66.61 o 1 15 0 0.12 7.99 10.71 o 2 15 0 69.43 80.16 10.19 o 3 15 0 258.60 239.02 13.03 o 4 15 0 614.12 600.52 22.90 o 5 15 0 251.60 294.45 20.92 o 6 15 0 367.95 376.62 23.37 o 7 15 0 261.09 237.27 26.54 o 8 15 0 492.58 453.99 30.25 o 9 15 0 0.13 174.76 68.06 o 10 15 0 1.09 -37.89 65.55 o 11 15 0 54.26 67.84 76.22 o 12 15 0 0.08 -60.77 60.77 o 0 16 0 9243.28 8785.26 97.85 o 1 16 0 195.28 189.55 12.50 o 2 16 0 1505.57 1490.51 18.51 o 3 16 0 956.15 978.71 17.79 o 4 16 0 169.48 210.30 18.17 o 5 16 0 25.37 58.01 18.96 o 6 16 0 1271.02 1222.61 47.89 o 7 16 0 40.85 73.52 36.59 o 8 16 0 6.51 -4.39 26.09 o 9 16 0 318.02 427.09 73.74 o 10 16 0 28.86 -65.64 70.18 o 11 16 0 84.50 326.26 78.86 o 12 16 0 163.57 230.06 68.82 o 1 17 0 174.70 206.55 13.47 o 2 17 0 34.13 74.70 10.86 o 3 17 0 1120.11 1220.87 18.59 o 4 17 0 10.64 4.83 16.80 o 5 17 0 1905.30 2040.40 36.13 o 6 17 0 253.61 243.12 24.09 o 7 17 0 258.82 249.70 31.06 o 8 17 0 14.24 -27.88 27.88 o 9 17 0 695.16 683.72 74.84 o 10 17 0 56.81 36.62 70.95 o 11 17 0 70.26 118.80 73.87 o 12 17 0 72.85 13.48 64.44 o 0 18 0 499.50 471.41 25.63 o 1 18 0 2.20 18.53 12.82 o 2 18 0 4720.86 4617.35 33.42 o 3 18 0 0.16 4.25 11.70 o 4 18 0 725.40 763.06 34.94 o 5 18 0 1124.77 1165.45 31.20 o 6 18 0 1868.25 1799.88 50.66 o 7 18 0 498.99 425.63 36.78 o 8 18 0 48.73 35.08 26.56 o 9 18 0 876.79 701.12 77.45 o 10 18 0 143.96 120.00 67.76 o 11 18 0 94.69 196.45 81.27 o 12 18 0 0.13 -2.67 62.49 o 1 19 0 1157.33 1058.00 20.54 o 2 19 0 430.17 465.39 28.67 o 3 19 0 52.68 52.10 12.30 o 4 19 0 42.79 57.68 26.75 o 5 19 0 1533.39 1478.16 35.50 o 6 19 0 142.72 100.12 34.57 o 7 19 0 2924.39 2757.61 60.23 o 8 19 0 332.35 386.13 34.41 o 9 19 0 139.03 154.31 69.09 o 10 19 0 108.69 248.94 75.81 o 11 19 0 62.89 15.60 75.67 o 12 19 0 17.57 82.66 67.02 o 0 20 0 2486.80 2267.44 43.84 o 1 20 0 981.57 999.93 20.63 o 2 20 0 4679.16 4545.66 63.12 o 3 20 0 1459.62 1380.03 22.09 o 4 20 0 1725.04 1667.89 31.28 o 5 20 0 12.00 16.95 21.37 o 6 20 0 943.60 941.35 32.73 o 7 20 0 0.26 -18.64 30.65 o 8 20 0 89.23 148.05 40.36 o 9 20 0 2.98 31.91 31.64 o 10 20 0 83.76 179.38 77.42 o 11 20 0 128.92 -43.79 73.65 o 1 21 0 179.66 196.01 15.70 o 2 21 0 2394.22 2639.70 50.54 o 3 21 0 232.01 233.97 18.25 o 4 21 0 396.03 350.12 20.98 o 5 21 0 1000.59 989.92 30.93 o 6 21 0 25.95 -8.56 23.29 o 7 21 0 53.28 3.48 38.46 o 8 21 0 457.20 464.23 37.38 o 9 21 0 345.69 504.53 42.95 o 10 21 0 359.06 371.43 81.05 o 11 21 0 10.49 -52.60 73.86 o 0 22 0 27.51 38.85 19.65 o 1 22 0 10.60 40.74 25.66 o 2 22 0 693.44 759.54 31.21 o 3 22 0 258.33 285.32 22.98 o 4 22 0 34.59 39.57 21.08 o 5 22 0 895.13 941.28 44.05 o 6 22 0 373.50 346.77 50.45 o 7 22 0 25.17 45.55 30.40 o 8 22 0 211.33 217.58 35.82 o 9 22 0 32.84 122.78 37.05 o 10 22 0 73.06 -2.87 70.48 o 11 22 0 556.76 668.51 94.54 o 1 23 0 584.22 598.15 40.44 o 2 23 0 3257.73 3210.86 44.16 o 3 23 0 715.16 735.86 33.70 o 4 23 0 276.70 307.40 71.20 o 5 23 0 584.20 651.96 41.98 o 6 23 0 155.99 141.26 34.01 o 7 23 0 419.87 392.04 60.34 o 8 23 0 106.45 180.40 37.20 o 9 23 0 52.33 48.80 32.42 o 10 23 0 0.07 -72.06 72.06 o 11 23 0 36.43 244.60 78.02 o 0 24 0 798.99 737.38 45.26 o 1 24 0 816.54 902.20 35.43 o 2 24 0 1141.64 1181.42 31.43 o 3 24 0 1014.92 1005.98 27.35 o 4 24 0 1215.25 1137.44 59.68 o 5 24 0 14.02 -24.64 32.16 o 6 24 0 693.67 623.60 135.25 o 7 24 0 148.62 92.20 34.44 o 8 24 0 35.78 42.77 85.32 o 9 24 0 90.83 38.31 40.33 o 10 24 0 10.04 -6.20 72.84 o 11 24 0 258.11 442.08 76.49 o 1 25 0 2717.88 2572.62 106.38 o 2 25 0 1082.15 1060.71 39.18 o 3 25 0 1065.06 963.96 89.88 o 4 25 0 135.98 187.14 74.27 o 5 25 0 1870.54 1707.68 58.49 o 6 25 0 4.62 53.74 90.58 o 7 25 0 128.70 88.16 36.88 o 8 25 0 128.36 150.45 79.39 o 9 25 0 93.21 32.36 91.89 o 10 25 0 351.24 405.29 72.35 o 0 26 0 62.47 78.35 39.21 o 1 26 0 113.55 181.56 28.52 o 2 26 0 1.33 -10.49 25.25 o 3 26 0 1585.38 1437.82 43.67 o 4 26 0 203.60 196.40 39.74 o 5 26 0 502.73 500.95 42.48 o 6 26 0 1184.27 1166.65 49.08 o 7 26 0 32.28 35.74 60.85 o 8 26 0 118.33 196.89 118.44 o 9 26 0 17.63 -36.84 36.84 o 10 26 0 44.38 146.56 83.00 o 1 27 0 892.97 865.35 38.44 o 2 27 0 545.00 574.20 36.22 o 3 27 0 436.37 439.57 33.21 o 4 27 0 162.07 136.39 39.55 o 5 27 0 266.25 227.10 40.33 o 6 27 0 373.67 438.47 42.13 o 7 27 0 4.70 54.89 73.83 o 8 27 0 150.50 96.63 77.78 o 9 27 0 257.31 156.81 54.48 o 10 27 0 13.40 181.33 78.99 o 0 28 0 3227.08 3131.99 86.85 o 1 28 0 745.76 740.34 38.55 o 2 28 0 3371.08 3278.49 265.74 o 3 28 0 0.36 -2.45 24.43 o 4 28 0 1196.61 1074.76 52.78 o 5 28 0 680.59 750.12 122.93 o 6 28 0 28.98 87.35 40.36 o 7 28 0 13.34 42.85 35.73 o 8 28 0 0.06 -27.23 42.07 o 9 28 0 26.00 10.54 201.25 o 10 28 0 19.53 106.35 69.73 o 1 29 0 0.17 36.61 49.08 o 2 29 0 128.91 223.11 78.27 o 3 29 0 795.64 697.25 34.54 o 4 29 0 954.47 1016.57 50.04 o 5 29 0 968.82 845.84 79.93 o 6 29 0 272.54 309.46 53.55 o 7 29 0 54.44 76.75 107.40 o 8 29 0 49.05 21.89 37.13 o 9 29 0 169.95 145.11 219.05 o 0 30 0 2394.49 2502.23 81.50 o 1 30 0 288.52 201.73 33.61 o 2 30 0 33.69 155.47 28.46 o 3 30 0 696.66 696.44 69.52 o 4 30 0 11.69 43.02 37.02 o 5 30 0 227.04 233.87 51.48 o 6 30 0 903.95 1192.20 118.17 o 7 30 0 187.94 143.34 52.73 o 8 30 0 27.47 -27.58 40.26 o 9 30 0 400.23 427.39 95.20 o 1 31 0 383.38 386.10 56.24 o 2 31 0 2363.32 2295.90 68.13 o 3 31 0 734.71 807.76 77.73 o 4 31 0 84.27 129.98 35.47 o 5 31 0 5.24 -6.62 53.96 o 6 31 0 586.91 698.05 102.20 o 7 31 0 100.39 47.92 64.95 o 8 31 0 404.23 371.89 95.46 o 9 31 0 18.54 69.86 41.13 o 0 32 0 454.50 364.71 47.12 o 1 32 0 854.46 775.08 40.02 o 2 32 0 1.11 118.17 28.59 o 3 32 0 704.71 733.60 118.62 o 4 32 0 1.21 116.58 41.98 o 5 32 0 211.38 227.95 77.64 o 6 32 0 32.41 87.59 103.74 o 7 32 0 223.60 162.41 45.80 o 8 32 0 11.40 21.18 110.10 o 1 33 0 296.60 305.64 102.07 o 2 33 0 178.58 123.15 33.62 o 3 33 0 155.37 207.15 56.51 o 4 33 0 391.10 419.81 43.67 o 5 33 0 9.87 13.22 42.11 o 6 33 0 16.39 0.65 61.22 o 7 33 0 1.63 -39.85 39.85 o 8 33 0 32.52 47.64 113.12 o 0 34 0 25.55 29.28 45.34 o 1 34 0 3.56 9.10 125.57 o 2 34 0 32.00 -32.39 32.39 o 3 34 0 153.69 106.25 36.50 o 4 34 0 7.26 39.74 115.51 o 5 34 0 3.58 -39.52 39.52 o 6 34 0 167.35 184.72 151.60 o 1 35 0 106.65 150.87 56.66 o 2 35 0 93.04 59.52 113.63 o 3 35 0 221.02 95.82 48.08 o 4 35 0 58.57 39.83 154.84 o 5 35 0 244.73 141.86 43.25 o 6 35 0 41.89 228.69 68.89 o 7 35 0 450.08 253.46 47.86 o 0 36 0 313.21 372.61 51.25 o 1 36 0 69.78 112.81 30.93 o 2 36 0 477.59 450.88 117.27 o 3 36 0 38.23 -103.89 104.53 o 4 36 0 378.84 342.44 80.83 o 5 36 0 39.46 -42.45 42.69 o 6 36 0 51.27 79.50 99.77 o 1 37 0 19.69 45.03 30.37 o 2 37 0 12.41 9.84 43.50 o 3 37 0 107.95 42.08 35.05 o 4 37 0 163.93 154.53 86.89 o 5 37 0 199.22 125.95 40.78 o 6 37 0 35.98 57.09 134.13 o 0 38 0 126.38 335.41 49.30 o 1 38 0 10.94 181.75 38.51 o 2 38 0 32.42 32.92 49.61 o 3 38 0 65.74 131.32 76.03 o 4 38 0 0.14 -25.06 106.49 o 5 38 0 76.91 5.08 70.52 o 1 39 0 9.54 179.13 45.58 o 2 39 0 269.81 373.94 146.55 o 3 39 0 49.52 164.39 69.29 o 4 39 0 56.50 64.35 46.63 o 0 40 0 50.74 -46.90 81.59 o 1 40 0 19.02 138.06 42.07 o 2 40 0 8.97 295.87 59.35 o 3 40 0 3.25 158.77 42.04 o 1 41 0 32.07 35.76 33.15 o 2 41 0 22.93 205.37 211.12 o -13 1 1 96.28 71.39 33.01 o -12 1 1 0.21 -4.48 35.72 o -11 1 1 18.75 -18.52 118.22 o -10 1 1 443.37 421.16 48.29 o -9 1 1 1414.74 1663.51 76.06 o -8 1 1 650.87 724.60 18.49 o -7 1 1 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