#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211603.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_2211603_Fobs loop_ _publ_author_name 'Perlovich, German L.' 'Tkachev, Valery V.' 'Schaper, Klaus-J\"urgen' 'Strakhova, Nadezda N.' _publ_section_title ; 4-Amino-N-(2,3-dichlorophenyl)benzenesulfonamide ; _journal_coeditor_code SG2084 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5634 _journal_page_last o5636 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.910 _cell_angle_beta 90.510 _cell_angle_gamma 102.420 _cell_length_a 7.4700 _cell_length_b 13.6130 _cell_length_c 14.5480 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file sg2084Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TK241 200 k in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.50 _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' 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 0 0 6112.51 5987.25 20.78 o 2 0 0 4903.47 4906.97 28.16 o 3 0 0 3125.68 3209.21 28.23 o 4 0 0 328.44 333.60 11.33 o 5 0 0 2471.92 2394.43 33.23 o 6 0 0 279.82 268.68 9.50 o 7 0 0 1398.44 1440.73 30.66 o 8 0 0 282.01 245.91 8.71 o -8 1 0 0.30 3.92 1.15 o -7 1 0 1607.01 1591.48 32.05 o -6 1 0 6.86 10.70 1.13 o -5 1 0 2767.48 2712.80 34.55 o -4 1 0 1371.08 1311.06 21.09 o -3 1 0 1129.20 1092.93 16.25 o -2 1 0 19333.30 18549.98 57.65 o -1 1 0 2822.09 2753.60 28.58 o 1 1 0 131.29 147.09 3.06 o 2 1 0 128.91 137.04 5.54 o 3 1 0 1065.74 1114.40 17.21 o 4 1 0 48.17 38.77 1.35 o 5 1 0 3364.69 3258.04 38.86 o 6 1 0 335.32 323.66 14.29 o 7 1 0 672.82 640.20 21.42 o 8 1 0 7.71 13.26 1.48 o -8 2 0 41.24 42.68 1.81 o -7 2 0 9.31 11.73 1.20 o -6 2 0 3602.75 3521.86 43.75 o -5 2 0 345.79 385.03 13.09 o -4 2 0 1324.91 1202.81 20.43 o -3 2 0 2921.52 2936.54 26.95 o -2 2 0 6.94 7.67 0.45 o -1 2 0 242.93 256.79 10.70 o 0 2 0 347.64 347.60 4.10 o 1 2 0 4243.02 4443.12 17.55 o 2 2 0 2851.71 2954.35 24.73 o 3 2 0 799.59 810.26 15.68 o 4 2 0 366.66 381.20 12.70 o 5 2 0 1156.25 1139.44 24.25 o 6 2 0 675.85 657.43 20.53 o 7 2 0 354.85 358.35 16.23 o 8 2 0 51.92 46.63 2.06 o -8 3 0 11.06 16.46 1.50 o -7 3 0 592.76 587.05 19.45 o -6 3 0 1027.30 990.17 24.06 o -5 3 0 4259.72 4174.05 42.73 o -4 3 0 177.41 197.71 9.01 o -3 3 0 103.61 113.80 4.06 o -2 3 0 264.07 273.26 7.71 o -1 3 0 3975.85 3944.17 16.98 o 0 3 0 13031.60 14000.74 65.46 o 1 3 0 2413.55 2694.43 15.33 o 2 3 0 6839.78 7015.32 42.27 o 3 3 0 296.80 294.68 10.57 o 4 3 0 2044.35 1946.52 28.69 o 5 3 0 629.97 611.34 19.25 o 6 3 0 40.34 52.14 1.72 o 7 3 0 306.76 328.94 15.41 o 8 3 0 5.04 5.93 1.36 o -8 4 0 280.45 253.92 8.96 o -7 4 0 1658.65 1698.71 32.33 o -6 4 0 72.98 65.12 1.91 o -5 4 0 221.30 230.17 7.77 o -4 4 0 65.39 70.32 2.76 o -3 4 0 3034.52 2971.76 29.10 o -2 4 0 73.45 69.63 2.41 o -1 4 0 3570.58 3766.40 18.94 o 0 4 0 31100.77 33455.35 317.02 o 1 4 0 1626.64 1761.58 21.62 o 2 4 0 5183.44 5216.52 39.32 o 3 4 0 1123.98 1211.26 21.35 o 4 4 0 801.87 826.55 19.77 o 5 4 0 1528.97 1502.66 30.34 o 6 4 0 70.56 67.56 2.03 o 7 4 0 46.90 49.40 1.86 o -7 5 0 659.76 662.24 21.39 o -6 5 0 120.10 124.26 4.83 o -5 5 0 8211.45 7905.77 61.95 o -4 5 0 1437.70 1434.30 23.91 o -3 5 0 571.31 519.48 13.84 o -2 5 0 13680.22 13547.85 61.52 o -1 5 0 1952.20 2020.06 15.48 o 0 5 0 7790.22 8437.68 69.27 o 1 5 0 193.28 186.18 5.58 o 2 5 0 1827.21 1944.09 25.75 o 3 5 0 1.25 2.52 0.63 o 4 5 0 111.93 114.61 4.55 o 5 5 0 0.46 2.38 0.96 o 6 5 0 91.82 104.10 4.19 o 7 5 0 152.06 160.37 5.57 o -8 6 0 144.69 184.38 6.78 o -7 6 0 3285.86 3203.32 44.76 o -6 6 0 435.82 450.86 17.43 o -5 6 0 550.06 539.27 17.50 o -4 6 0 2151.56 2035.98 29.25 o -3 6 0 1313.62 1384.74 22.37 o -2 6 0 541.74 525.96 13.48 o -1 6 0 1.75 6.14 0.44 o 0 6 0 21.02 40.37 1.94 o 1 6 0 2774.78 2963.12 22.21 o 2 6 0 17.15 21.03 0.86 o 3 6 0 206.72 195.55 7.14 o 4 6 0 251.08 276.96 9.09 o 5 6 0 1454.73 1450.85 30.93 o 6 6 0 155.15 149.73 5.43 o 7 6 0 320.97 313.28 14.68 o -8 7 0 157.54 175.97 6.66 o -7 7 0 73.87 75.90 2.74 o -6 7 0 199.54 164.43 6.10 o -5 7 0 113.16 106.64 3.76 o -4 7 0 466.78 508.74 16.10 o -3 7 0 373.89 390.39 13.46 o -2 7 0 2520.94 2563.15 30.57 o -1 7 0 3210.77 3279.44 23.89 o 0 7 0 56.90 38.09 0.89 o 1 7 0 0.01 0.89 0.44 o 2 7 0 38.41 46.34 1.58 o 3 7 0 259.61 261.76 8.59 o 4 7 0 1447.25 1426.34 29.95 o 5 7 0 530.60 553.88 18.70 o 6 7 0 2.27 0.57 1.15 o -8 8 0 1.14 4.24 1.35 o -7 8 0 289.28 381.60 16.22 o -6 8 0 11.36 5.17 1.10 o -5 8 0 1473.01 1417.27 29.32 o -4 8 0 65.10 60.78 1.82 o -3 8 0 781.74 745.01 18.84 o -2 8 0 39.21 44.91 1.51 o -1 8 0 38.22 52.65 1.41 o 0 8 0 17.29 12.33 0.58 o 1 8 0 70.33 72.31 2.10 o 2 8 0 1182.19 1181.75 25.16 o 3 8 0 89.91 93.37 3.34 o 4 8 0 86.88 87.14 2.98 o 5 8 0 45.68 41.11 1.66 o 6 8 0 49.74 44.34 1.89 o -8 9 0 62.09 46.20 2.00 o -7 9 0 153.17 133.26 6.27 o -6 9 0 186.73 163.75 5.94 o -5 9 0 1680.50 1720.33 33.45 o -4 9 0 396.76 360.02 16.30 o -3 9 0 1484.46 1416.73 27.67 o -2 9 0 563.79 505.23 16.60 o -1 9 0 94.46 89.49 2.43 o 0 9 0 1511.57 1547.03 19.54 o 1 9 0 23.38 29.43 0.85 o 2 9 0 3.62 3.63 0.91 o 3 9 0 64.80 62.25 2.61 o 4 9 0 67.29 67.20 2.33 o 5 9 0 147.76 149.82 5.34 o -7 10 0 2399.67 2270.11 37.01 o -6 10 0 189.56 186.65 7.68 o -5 10 0 1411.53 1368.72 30.08 o -4 10 0 1413.65 1421.93 30.41 o -3 10 0 68.28 64.67 2.66 o -2 10 0 898.98 927.43 23.44 o -1 10 0 103.47 99.51 2.90 o 0 10 0 5.94 5.75 0.67 o 1 10 0 241.80 236.93 11.89 o 2 10 0 137.89 137.38 5.51 o 5 10 0 10.01 8.46 1.42 o -7 11 0 346.99 346.76 15.76 o -6 11 0 0.01 -0.16 1.12 o -5 11 0 1.08 2.20 1.07 o -4 11 0 113.00 101.43 4.18 o -3 11 0 414.98 393.11 17.18 o -2 11 0 378.29 364.35 16.70 o -1 11 0 113.19 126.85 3.66 o 0 11 0 768.96 779.30 26.08 o 1 11 0 74.73 79.44 3.11 o -6 12 0 41.99 34.68 1.73 o -5 12 0 13.18 13.92 1.32 o -4 12 0 9.89 12.09 1.30 o -3 12 0 0.10 1.10 1.08 o -2 12 0 14.20 18.53 1.35 o -1 12 0 88.63 93.64 3.33 o 0 12 0 179.99 183.32 7.05 o 1 12 0 10.97 9.90 1.35 o -5 13 0 16.93 16.26 1.52 o -4 13 0 103.59 92.22 3.84 o -3 13 0 696.82 682.67 22.24 o -2 13 0 2.24 4.55 1.21 o -1 13 0 19.04 15.17 1.46 o 0 13 0 86.88 79.73 3.26 o 1 13 0 11.62 10.91 1.39 o -4 14 0 23.64 17.26 1.58 o -3 14 0 231.33 208.14 7.96 o -2 14 0 144.94 123.23 4.43 o -1 14 0 24.31 29.19 1.60 o 0 14 0 52.09 58.96 2.23 o 1 14 0 20.14 17.50 1.54 o -2 15 0 5.38 1.31 1.25 o 2 -15 1 357.07 318.46 15.92 o -1 -14 1 34.74 31.06 1.76 o 0 -14 1 0.04 -0.67 1.09 o 1 -14 1 332.60 394.66 15.81 o 2 -14 1 312.39 278.65 9.59 o 3 -14 1 600.59 618.62 20.42 o 4 -14 1 78.27 74.92 2.83 o -1 -13 1 503.63 495.02 17.19 o 0 -13 1 26.82 28.26 1.57 o 1 -13 1 305.82 313.16 10.26 o 2 -13 1 361.16 347.59 10.99 o 3 -13 1 269.19 261.43 9.44 o 4 -13 1 633.02 638.45 20.24 o 5 -13 1 52.12 47.01 1.88 o -1 -12 1 223.34 235.95 8.53 o 0 -12 1 0.07 2.66 1.17 o 1 -12 1 68.35 66.29 1.74 o 2 -12 1 688.59 667.56 21.82 o 3 -12 1 75.21 72.11 2.25 o 4 -12 1 607.83 650.13 21.37 o 5 -12 1 328.45 310.56 10.43 o 6 -12 1 15.20 18.71 1.46 o -1 -11 1 7.44 6.41 1.37 o 0 -11 1 2.95 7.62 1.06 o 1 -11 1 1539.41 1620.60 22.36 o 2 -11 1 3148.23 3154.49 43.96 o 3 -11 1 0.99 2.39 0.97 o 4 -11 1 422.81 429.69 17.23 o 5 -11 1 18.02 16.51 1.35 o 6 -11 1 513.38 509.98 18.29 o 7 -11 1 317.11 350.22 15.70 o -5 -10 1 369.62 392.92 16.71 o -4 -10 1 602.00 542.44 19.30 o -2 -10 1 56.16 54.58 2.14 o -1 -10 1 1229.93 1226.41 37.31 o 0 -10 1 79.98 84.61 2.80 o 1 -10 1 573.20 596.62 13.76 o 2 -10 1 72.35 70.12 2.58 o 3 -10 1 1177.17 1213.84 27.15 o 4 -10 1 33.60 40.39 1.51 o 5 -10 1 303.58 303.10 10.79 o 6 -10 1 128.26 125.79 5.30 o 7 -10 1 15.55 17.59 1.56 o -5 -9 1 219.10 218.19 8.72 o -4 -9 1 16.33 14.18 1.18 o -3 -9 1 131.31 119.64 5.64 o -2 -9 1 2333.76 2351.31 36.25 o -1 -9 1 1166.23 1199.28 17.51 o 0 -9 1 148.28 149.66 3.93 o 1 -9 1 1307.78 1359.26 17.76 o 2 -9 1 682.95 692.51 18.61 o 3 -9 1 648.98 677.78 19.27 o 4 -9 1 927.45 935.18 23.09 o 5 -9 1 1130.62 1135.73 27.69 o 6 -9 1 114.85 112.05 3.73 o 7 -9 1 207.57 208.99 7.09 o 8 -9 1 626.36 684.97 20.76 o -6 -8 1 216.87 235.78 8.72 o -5 -8 1 448.10 435.22 17.96 o -4 -8 1 226.31 226.96 8.62 o -3 -8 1 5542.27 5583.07 56.04 o -2 -8 1 2.28 2.95 0.80 o -1 -8 1 1038.72 1017.92 19.94 o 0 -8 1 5.41 5.37 0.48 o 1 -8 1 3144.24 3299.48 25.06 o 2 -8 1 987.72 992.79 20.44 o 3 -8 1 751.92 705.86 18.35 o 4 -8 1 971.33 964.24 22.45 o 5 -8 1 146.76 154.53 6.34 o 6 -8 1 783.76 796.88 23.76 o 7 -8 1 77.42 87.70 3.18 o 8 -8 1 712.28 704.96 21.63 o -6 -7 1 34.87 38.01 1.66 o -5 -7 1 942.34 969.16 25.08 o -4 -7 1 82.36 89.95 3.70 o -3 -7 1 673.10 657.29 20.17 o -2 -7 1 0.05 0.33 0.63 o -1 -7 1 1477.17 1458.06 16.59 o 0 -7 1 150.55 139.13 7.31 o 1 -7 1 2299.17 2503.76 20.33 o 2 -7 1 2.59 1.38 0.57 o 3 -7 1 2011.51 2043.84 28.25 o 4 -7 1 53.73 57.79 2.29 o 5 -7 1 86.07 94.67 3.39 o 6 -7 1 4819.67 4515.73 53.18 o 7 -7 1 4.17 5.16 1.17 o 8 -7 1 1346.12 1404.66 29.67 o -7 -6 1 0.04 6.22 1.45 o -6 -6 1 467.67 473.09 17.59 o -5 -6 1 56.57 52.63 1.71 o -4 -6 1 1104.33 1116.74 24.77 o -3 -6 1 690.07 717.89 18.62 o -2 -6 1 1396.20 1413.99 23.16 o -1 -6 1 3429.18 3561.15 41.45 o 0 -6 1 363.06 369.06 9.51 o 1 -6 1 495.01 467.60 8.15 o 2 -6 1 519.67 507.20 12.85 o 3 -6 1 172.59 164.18 5.93 o 4 -6 1 1378.19 1302.31 23.47 o 5 -6 1 14.97 17.03 1.07 o 6 -6 1 154.58 160.59 5.99 o 7 -6 1 487.37 487.92 18.81 o 8 -6 1 0.66 11.17 1.40 o -7 -5 1 71.97 79.50 2.84 o -6 -5 1 482.01 466.53 18.22 o -5 -5 1 196.59 200.25 7.24 o -4 -5 1 611.62 600.30 17.82 o -3 -5 1 2097.58 2100.64 28.88 o -2 -5 1 369.22 362.67 11.24 o -1 -5 1 22.74 36.43 0.95 o 0 -5 1 44.35 49.00 1.08 o 1 -5 1 3756.25 3940.15 21.07 o 2 -5 1 1198.61 1133.57 17.51 o 3 -5 1 1226.19 1242.68 19.97 o 4 -5 1 129.51 113.45 4.41 o 5 -5 1 1885.65 1832.36 30.23 o 6 -5 1 111.14 123.53 4.91 o 7 -5 1 54.09 49.94 2.41 o 8 -5 1 489.17 507.74 19.18 o -7 -4 1 283.78 283.77 9.40 o -6 -4 1 1061.32 996.50 24.87 o -5 -4 1 1149.86 1121.45 25.88 o -4 -4 1 374.90 396.45 13.82 o -3 -4 1 29.34 40.92 1.41 o -2 -4 1 602.11 650.32 13.85 o -1 -4 1 3896.41 3830.16 30.60 o 0 -4 1 41.72 41.32 1.09 o 1 -4 1 12007.67 12469.64 34.57 o 2 -4 1 1102.11 1197.10 16.27 o 3 -4 1 2950.67 3040.63 29.12 o 4 -4 1 406.63 490.98 13.64 o 5 -4 1 559.13 555.19 16.34 o 6 -4 1 1671.91 1595.78 30.35 o 7 -4 1 67.27 64.79 2.29 o 8 -4 1 320.88 318.96 14.87 o -8 -3 1 828.45 819.26 22.29 o -7 -3 1 121.03 116.22 5.06 o -6 -3 1 50.61 62.81 2.42 o -5 -3 1 556.73 553.47 18.15 o -4 -3 1 211.10 230.73 10.99 o -3 -3 1 640.59 665.44 15.01 o -2 -3 1 2748.95 2776.10 25.61 o -1 -3 1 17111.90 16429.59 39.54 o 0 -3 1 402.93 394.46 9.79 o 1 -3 1 5063.35 5073.22 23.05 o 2 -3 1 292.32 304.37 7.97 o 3 -3 1 831.27 923.32 15.89 o 4 -3 1 34.06 50.59 2.18 o 5 -3 1 4.60 3.18 0.76 o 6 -3 1 2895.06 2811.94 38.98 o 7 -3 1 97.88 105.42 4.34 o 8 -3 1 2251.06 2199.63 35.74 o -8 -2 1 172.59 181.08 6.91 o -7 -2 1 245.14 233.73 8.23 o -6 -2 1 252.53 254.46 9.58 o -5 -2 1 35.20 37.90 1.60 o -4 -2 1 51.36 58.63 1.73 o -3 -2 1 151.45 159.73 7.41 o -2 -2 1 680.56 617.08 11.36 o -1 -2 1 27.09 29.59 1.73 o 0 -2 1 68.39 66.07 5.12 o 1 -2 1 20738.96 20840.04 95.94 o 2 -2 1 718.53 676.14 10.95 o 3 -2 1 378.71 331.97 9.76 o 4 -2 1 1804.66 1718.80 24.27 o 5 -2 1 126.99 142.64 5.18 o 6 -2 1 7235.67 6859.11 61.68 o 7 -2 1 174.44 173.27 6.04 o 8 -2 1 251.26 245.88 8.33 o -8 -1 1 13.92 19.16 1.56 o -7 -1 1 122.45 131.29 5.58 o -6 -1 1 1601.84 1636.02 30.86 o -5 -1 1 376.76 333.99 13.68 o -4 -1 1 220.39 242.88 9.49 o -3 -1 1 29.67 39.13 1.30 o -2 -1 1 113.22 95.56 4.93 o -1 -1 1 17190.57 15821.46 65.36 o 0 -1 1 13.21 1.41 0.07 o 1 -1 1 953.81 917.00 17.01 o 2 -1 1 2615.35 2635.01 20.80 o 3 -1 1 5364.69 5663.39 37.69 o 4 -1 1 4945.41 4838.84 40.86 o 5 -1 1 217.33 224.99 11.27 o 6 -1 1 153.65 141.69 5.78 o 7 -1 1 6.16 5.56 1.06 o 8 -1 1 7.31 6.77 1.23 o -8 0 1 683.88 708.03 20.60 o -7 0 1 26.36 28.45 1.73 o -6 0 1 425.94 425.36 16.68 o -5 0 1 1103.09 1049.38 22.24 o -4 0 1 45.98 37.59 1.33 o -3 0 1 81.65 125.14 4.60 o -2 0 1 1.15 2.03 0.40 o -1 0 1 6037.93 5612.55 36.85 o 1 0 1 217.56 225.55 3.45 o 2 0 1 428.63 380.69 8.46 o 3 0 1 110.58 95.16 3.58 o 4 0 1 19.46 13.76 0.73 o 5 0 1 56.45 67.37 2.45 o 6 0 1 60.20 61.16 2.86 o 7 0 1 54.23 60.86 2.40 o 8 0 1 53.01 69.11 3.00 o -8 1 1 377.89 373.85 15.95 o -7 1 1 289.98 251.39 9.19 o -6 1 1 717.17 679.73 20.67 o -5 1 1 71.58 74.22 3.33 o -4 1 1 330.13 313.68 11.28 o -3 1 1 1953.25 2008.85 21.84 o -2 1 1 3603.49 3388.53 23.53 o -1 1 1 3033.72 2933.30 11.91 o 0 1 1 4.38 5.73 0.18 o 1 1 1 12301.27 13279.27 67.94 o 2 1 1 267.10 310.26 7.93 o 3 1 1 1134.61 1390.12 19.56 o 4 1 1 441.30 523.77 14.56 o 5 1 1 8.35 7.00 0.85 o 6 1 1 40.62 41.49 1.63 o 7 1 1 8.60 7.55 1.27 o 8 1 1 913.24 999.55 24.65 o -8 2 1 74.37 72.51 2.41 o -7 2 1 163.21 160.88 6.34 o -6 2 1 2000.08 2039.13 33.81 o -5 2 1 0.24 3.52 0.77 o -4 2 1 2378.89 2278.86 27.93 o -3 2 1 5.43 11.23 0.61 o -2 2 1 9.26 20.97 0.78 o -1 2 1 4222.22 4041.91 16.04 o 0 2 1 34.17 40.28 0.98 o 1 2 1 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