#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209161.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_2209161_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' _publ_section_title ; 1-(3-Chlorobenzoyl)-3-(3-chlorophenyl)thiourea ; _journal_coeditor_code FL2022 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2221 _journal_page_last o2222 _journal_volume 62 _journal_year 2006 _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 93.887 _cell_angle_gamma 90.000 _cell_length_a 3.9523 _cell_length_b 23.7620 _cell_length_c 14.8970 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8238 _[local]_cod_data_source_file fl2022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rauf5 (KH-II-3) in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.91 _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 1 0 0 120.20 117.58 24.28 o 2 0 0 1115.44 1052.24 53.85 o 3 0 0 223.08 208.70 20.23 o 4 0 0 1873.25 1779.11 88.08 o 1 1 0 9051.93 9206.20 200.40 o 2 1 0 2463.71 2495.76 54.93 o 3 1 0 326.81 374.27 20.09 o 4 1 0 40.76 53.81 16.90 o 1 2 0 3015.97 2841.73 131.71 o 2 2 0 1902.62 1855.00 68.78 o 3 2 0 610.96 601.49 32.71 o 4 2 0 52.67 66.79 14.97 o 1 3 0 1970.59 1973.83 54.08 o 2 3 0 5576.37 5735.16 269.69 o 3 3 0 969.96 937.71 44.12 o 4 3 0 17.88 22.15 15.29 o 1 4 0 223.91 192.22 24.25 o 2 4 0 214.04 261.85 19.10 o 3 4 0 50.25 38.76 14.75 o 4 4 0 9.98 6.52 15.50 o 1 5 0 2675.17 2606.82 266.15 o 2 5 0 247.24 202.04 15.77 o 3 5 0 1688.60 1865.95 49.35 o 4 5 0 26.44 26.63 16.35 o 0 6 0 62.06 73.37 56.79 o 1 6 0 35.32 46.40 24.92 o 2 6 0 1849.12 2065.18 43.88 o 3 6 0 15.79 20.07 16.99 o 4 6 0 118.35 141.56 15.21 o 1 7 0 724.07 798.66 51.13 o 2 7 0 12384.50 13584.15 326.19 o 3 7 0 615.25 602.54 19.84 o 4 7 0 69.92 47.71 15.05 o 0 8 0 10807.83 9699.66 194.31 o 1 8 0 781.93 809.47 52.81 o 2 8 0 1381.82 1251.17 89.69 o 3 8 0 128.65 161.91 16.15 o 4 8 0 1.53 19.89 15.33 o 1 9 0 1163.77 1056.94 36.33 o 2 9 0 14.95 11.71 15.70 o 3 9 0 0.37 16.65 18.41 o 4 9 0 66.70 74.38 17.63 o 0 10 0 59.39 45.01 43.25 o 1 10 0 564.98 453.55 43.36 o 2 10 0 64.28 61.95 16.62 o 3 10 0 8.34 24.38 16.22 o 4 10 0 479.20 403.21 30.10 o 1 11 0 288.37 258.64 24.44 o 2 11 0 1629.37 1669.48 82.99 o 3 11 0 447.26 465.75 32.24 o 4 11 0 18.92 17.21 19.53 o 0 12 0 3853.36 3329.65 80.61 o 1 12 0 1.84 -11.95 24.72 o 2 12 0 141.38 186.54 25.17 o 3 12 0 434.58 443.58 19.09 o 4 12 0 868.72 809.55 45.00 o 1 13 0 1308.27 1309.76 113.73 o 2 13 0 690.63 773.02 33.37 o 3 13 0 85.98 72.65 16.33 o 4 13 0 3.35 0.90 20.27 o 0 14 0 148.91 158.63 34.30 o 1 14 0 1757.56 1871.40 73.38 o 2 14 0 10.76 7.56 21.19 o 3 14 0 798.54 845.15 30.50 o 4 14 0 400.99 326.57 25.90 o 1 15 0 4.29 49.80 23.64 o 2 15 0 25.46 41.30 19.57 o 3 15 0 407.68 410.32 29.10 o 4 15 0 1.76 25.57 19.82 o 0 16 0 380.74 258.50 35.26 o 1 16 0 652.70 600.95 59.47 o 2 16 0 932.06 871.89 24.51 o 3 16 0 463.15 475.28 24.76 o 1 17 0 83.25 117.83 26.63 o 2 17 0 2.71 3.52 33.06 o 3 17 0 4.58 22.92 16.42 o 0 18 0 184.93 241.33 32.82 o 1 18 0 339.73 335.61 27.74 o 2 18 0 76.58 84.32 22.53 o 3 18 0 61.88 76.15 17.74 o 1 19 0 175.38 156.35 40.61 o 2 19 0 537.83 517.57 20.86 o 3 19 0 1.71 16.06 17.32 o 0 20 0 1230.54 1201.36 47.86 o 1 20 0 246.62 252.78 41.07 o 2 20 0 35.49 44.12 19.09 o 3 20 0 22.70 42.93 19.71 o 1 21 0 1150.99 1214.63 81.75 o 2 21 0 231.86 241.08 22.21 o 3 21 0 3.34 18.54 17.46 o 0 22 0 540.56 549.24 39.78 o 1 22 0 406.42 414.85 25.39 o 2 22 0 1.94 -12.57 31.19 o 3 22 0 50.84 37.67 20.46 o 1 23 0 1248.38 1151.77 82.07 o 2 23 0 1529.26 1577.70 143.95 o 0 24 0 2.97 23.05 33.06 o 1 24 0 243.17 262.14 30.13 o 2 24 0 524.61 478.10 49.67 o 1 25 0 471.67 471.07 50.10 o 2 25 0 132.51 122.72 25.69 o 0 26 0 8.35 -20.58 36.13 o 1 26 0 287.43 322.24 28.98 o 2 26 0 74.44 53.28 26.08 o 1 27 0 461.95 415.97 27.69 o 0 28 0 498.52 494.89 41.20 o 1 28 0 18.80 67.96 31.49 o -4 1 1 1243.95 1194.10 76.08 o -3 1 1 14.85 29.96 13.88 o -2 1 1 759.01 745.57 17.80 o -1 1 1 0.55 9.98 18.73 o 1 1 1 3207.03 3006.82 105.67 o 2 1 1 71.49 59.38 13.42 o 3 1 1 1105.99 1098.12 50.76 o 4 1 1 184.98 186.63 14.92 o -4 2 1 112.47 95.24 15.56 o -3 2 1 329.58 340.31 16.60 o -2 2 1 13.02 33.55 15.69 o -1 2 1 33454.33 37722.68 1122.49 o 1 2 1 20402.67 22828.65 249.52 o 2 2 1 314.30 288.82 14.47 o 3 2 1 1700.87 1733.89 56.15 o 4 2 1 206.91 222.00 20.77 o -4 3 1 168.91 182.90 14.85 o -3 3 1 490.89 538.09 17.41 o -2 3 1 8813.20 9005.36 446.11 o -1 3 1 37.97 29.38 22.36 o 1 3 1 2558.33 2598.43 62.54 o 2 3 1 695.00 674.52 26.81 o 3 3 1 150.60 161.02 15.89 o 4 3 1 494.71 523.62 18.03 o -4 4 1 135.35 128.36 18.48 o -3 4 1 131.26 142.51 16.85 o -2 4 1 1078.06 1121.95 21.63 o -1 4 1 13823.42 13960.71 779.97 o 0 4 1 1154.83 869.39 100.11 o 1 4 1 1730.34 1648.95 82.70 o 2 4 1 471.75 517.31 18.41 o 3 4 1 756.51 813.08 44.43 o 4 4 1 0.49 25.10 15.48 o -4 5 1 4.40 0.42 14.95 o -3 5 1 1228.83 1329.86 23.93 o -2 5 1 495.61 450.45 29.76 o -1 5 1 14856.86 13666.93 1804.99 o 0 5 1 1258.72 932.82 49.66 o 1 5 1 11276.54 11771.52 326.15 o 2 5 1 1082.40 1175.31 60.55 o 3 5 1 941.38 951.75 48.36 o 4 5 1 89.30 115.23 16.02 o -4 6 1 25.11 29.41 14.62 o -3 6 1 1347.83 1240.67 70.33 o -2 6 1 39.85 34.71 13.93 o -1 6 1 5384.20 5371.57 154.93 o 0 6 1 17.69 13.60 36.96 o 1 6 1 8985.06 8698.72 315.92 o 2 6 1 327.19 320.19 26.13 o 3 6 1 26.13 26.43 14.91 o 4 6 1 100.61 114.10 16.25 o -4 7 1 0.13 4.24 15.48 o -3 7 1 135.87 135.45 19.83 o -2 7 1 3612.71 4207.25 109.19 o -1 7 1 1147.52 1020.29 80.16 o 0 7 1 5947.15 4246.02 206.92 o 1 7 1 1033.33 942.36 37.32 o 2 7 1 1.44 8.65 13.62 o 3 7 1 550.76 564.92 33.33 o 4 7 1 19.19 21.55 14.11 o -4 8 1 154.75 175.39 35.02 o -3 8 1 245.14 248.99 20.23 o -2 8 1 1491.60 1397.13 53.14 o -1 8 1 7.39 8.37 23.12 o 0 8 1 1673.16 1277.62 176.01 o 1 8 1 416.59 429.40 49.37 o 2 8 1 2600.67 2485.55 150.93 o 3 8 1 23.30 24.80 16.26 o 4 8 1 396.25 429.78 31.51 o -4 9 1 876.60 818.60 52.45 o -3 9 1 88.04 63.56 17.10 o -2 9 1 1722.28 1700.08 54.93 o -1 9 1 445.09 431.70 61.23 o 0 9 1 0.41 9.51 30.70 o 1 9 1 525.21 609.77 25.42 o 2 9 1 78.57 130.44 18.30 o 3 9 1 171.37 178.68 17.65 o 4 9 1 796.13 819.56 32.79 o -4 10 1 175.27 126.78 30.67 o -3 10 1 1378.58 1431.66 62.99 o -2 10 1 586.07 614.05 47.29 o -1 10 1 25.99 34.04 22.00 o 0 10 1 1086.96 899.28 151.07 o 1 10 1 537.25 498.05 31.08 o 2 10 1 169.20 200.78 22.01 o 3 10 1 133.21 106.84 20.04 o 4 10 1 174.74 202.22 20.55 o -4 11 1 749.94 734.22 24.57 o -3 11 1 28.57 8.23 16.32 o -2 11 1 9.17 10.12 19.67 o -1 11 1 748.03 673.99 80.84 o 0 11 1 151.73 111.35 31.97 o 1 11 1 41.67 1.24 23.37 o 2 11 1 132.88 167.87 25.16 o 3 11 1 366.92 359.61 19.85 o 4 11 1 3.26 -0.92 20.48 o -4 12 1 122.00 96.06 24.16 o -3 12 1 1351.98 1411.81 93.71 o -2 12 1 245.77 238.15 26.94 o -1 12 1 1215.43 1115.12 35.07 o 0 12 1 319.58 287.29 41.05 o 1 12 1 754.62 707.81 28.40 o 2 12 1 371.20 366.61 21.20 o 3 12 1 0.06 7.40 15.10 o 4 12 1 27.94 71.04 21.18 o -4 13 1 5.97 8.11 18.82 o -3 13 1 59.99 71.65 16.94 o -2 13 1 150.39 123.52 21.47 o -1 13 1 1550.30 1547.10 36.46 o 0 13 1 414.52 353.99 37.36 o 1 13 1 492.81 499.78 27.58 o 2 13 1 474.49 497.66 31.85 o 3 13 1 580.03 547.52 20.69 o 4 13 1 8.19 34.05 25.53 o -4 14 1 42.19 27.45 19.27 o -3 14 1 136.69 119.01 16.78 o -2 14 1 226.50 206.92 21.58 o -1 14 1 582.27 630.90 30.74 o 0 14 1 66.62 71.49 27.99 o 1 14 1 1012.76 908.21 158.12 o 2 14 1 4.14 9.44 20.52 o 3 14 1 360.13 353.10 19.93 o 4 14 1 9.77 20.34 18.21 o -4 15 1 1.05 -0.44 22.09 o -3 15 1 330.18 402.29 21.35 o -2 15 1 38.64 40.14 19.50 o -1 15 1 410.35 425.22 29.24 o 0 15 1 1994.76 1653.20 312.93 o 1 15 1 16.88 48.68 25.38 o 2 15 1 1030.04 912.11 92.86 o 3 15 1 142.11 140.90 16.66 o 4 15 1 174.63 195.55 20.47 o -3 16 1 42.31 52.43 21.36 o -2 16 1 1452.65 1535.09 101.07 o -1 16 1 664.64 601.85 52.77 o 0 16 1 321.08 311.48 57.88 o 1 16 1 0.51 -6.50 24.01 o 2 16 1 687.67 612.37 32.04 o 3 16 1 179.01 189.25 17.30 o -3 17 1 126.99 142.97 19.16 o -2 17 1 570.07 590.65 59.38 o -1 17 1 4364.83 4193.30 56.80 o 0 17 1 1282.40 1130.01 125.33 o 1 17 1 27.12 56.67 26.78 o 2 17 1 681.20 695.72 49.09 o 3 17 1 152.25 156.93 24.40 o -3 18 1 717.96 798.70 36.76 o -2 18 1 178.59 222.21 23.19 o -1 18 1 552.70 528.20 38.91 o 0 18 1 384.01 311.09 27.91 o 1 18 1 962.52 943.05 32.39 o 2 18 1 393.99 419.78 24.12 o 3 18 1 104.24 143.86 17.38 o -3 19 1 10.90 34.22 18.50 o -2 19 1 287.31 318.09 20.81 o -1 19 1 79.87 66.33 34.54 o 0 19 1 3997.02 3751.05 60.84 o 1 19 1 459.54 417.02 36.28 o 2 19 1 377.36 409.06 22.26 o 3 19 1 89.06 110.66 17.89 o -3 20 1 104.47 140.39 18.71 o -2 20 1 173.52 214.84 25.04 o -1 20 1 792.31 678.57 58.36 o 0 20 1 1293.22 1198.12 54.48 o 1 20 1 911.50 854.17 39.53 o 2 20 1 900.35 938.00 36.40 o 3 20 1 0.01 18.20 20.69 o -3 21 1 106.05 131.77 20.01 o -2 21 1 1.00 2.11 21.46 o -1 21 1 0.61 -2.02 25.94 o 0 21 1 1891.35 1640.79 78.92 o 1 21 1 12.78 19.82 22.30 o 2 21 1 32.36 28.34 21.93 o 3 21 1 226.93 273.43 25.48 o -3 22 1 451.89 417.46 21.52 o -2 22 1 235.30 247.66 20.32 o -1 22 1 44.91 45.63 25.43 o 0 22 1 448.47 405.27 33.73 o 1 22 1 493.36 481.89 38.60 o 2 22 1 7.86 -1.07 19.12 o 3 22 1 223.61 250.43 21.86 o -2 23 1 258.83 296.88 32.13 o -1 23 1 811.27 827.37 30.86 o 0 23 1 1074.54 832.12 84.64 o 1 23 1 117.76 101.16 26.87 o 2 23 1 3.48 2.04 20.11 o -2 24 1 170.68 185.28 30.38 o -1 24 1 0.99 -22.84 24.56 o 0 24 1 51.67 27.76 23.60 o 1 24 1 951.90 886.03 32.63 o 2 24 1 145.42 170.97 34.61 o -2 25 1 51.58 79.32 26.00 o -1 25 1 583.71 671.89 34.47 o 0 25 1 0.13 4.14 65.34 o 1 25 1 659.61 690.42 34.56 o 2 25 1 805.95 886.46 31.17 o -2 26 1 109.95 58.21 26.31 o -1 26 1 1.42 19.58 25.00 o 0 26 1 255.11 195.77 27.03 o 1 26 1 5.05 23.47 27.25 o 2 26 1 548.94 540.83 28.60 o -1 27 1 91.23 82.32 30.80 o 0 27 1 512.80 415.70 27.26 o 1 27 1 27.59 85.87 30.13 o -1 28 1 0.81 -12.60 25.72 o 0 28 1 57.08 46.88 25.55 o 1 28 1 103.98 174.08 29.65 o -4 0 2 248.71 231.92 36.19 o -3 0 2 625.30 633.82 32.82 o -2 0 2 274.64 329.99 20.46 o -1 0 2 4109.64 4383.62 117.70 o 1 0 2 1303.46 1268.96 97.84 o 2 0 2 4077.86 3431.82 349.57 o 3 0 2 1574.77 1636.17 90.72 o 4 0 2 223.03 257.74 26.43 o -4 1 2 93.12 105.77 14.51 o -3 1 2 57.35 92.64 13.06 o -2 1 2 166.17 159.49 14.50 o -1 1 2 741.87 726.95 27.19 o 1 1 2 7690.56 8017.56 194.02 o 2 1 2 998.06 989.44 24.50 o 3 1 2 82.45 78.67 14.80 o 4 1 2 258.14 272.32 19.20 o -4 2 2 43.61 59.78 16.18 o -3 2 2 27.64 32.32 15.62 o -2 2 2 198.97 234.95 14.46 o -1 2 2 17055.08 16257.14 922.50 o 1 2 2 4010.76 3754.60 138.04 o 2 2 2 1083.92 1116.35 57.86 o 3 2 2 1197.36 1290.95 24.86 o 4 2 2 338.83 369.15 17.70 o -4 3 2 20.00 36.88 15.37 o -3 3 2 1147.20 1073.13 50.56 o -2 3 2 54.87 76.85 14.48 o -1 3 2 14840.54 14834.64 325.67 o 0 3 2 954.24 754.22 105.43 o 1 3 2 292.50 304.32 24.07 o 2 3 2 193.71 224.07 13.47 o 3 3 2 37.62 46.26 14.78 o 4 3 2 210.83 233.78 18.02 o -4 4 2 19.52 21.29 16.09 o -3 4 2 0.55 22.62 16.53 o -2 4 2 5494.30 5278.76 291.26 o -1 4 2 1779.05 1753.12 79.69 o 0 4 2 720.44 512.54 84.20 o 1 4 2 129.02 113.73 21.03 o 2 4 2 2124.70 2328.60 32.94 o 3 4 2 1.21 7.63 16.51 o 4 4 2 105.50 110.40 16.09 o -4 5 2 588.19 570.99 17.66 o -3 5 2 29.68 35.65 15.72 o -2 5 2 246.90 241.82 17.72 o -1 5 2 6461.77 6199.38 295.44 o 0 5 2 1214.18 980.57 55.84 o 1 5 2 1366.14 1306.01 56.71 o 2 5 2 180.23 204.10 15.00 o 3 5 2 34.94 54.58 15.27 o 4 5 2 606.09 616.72 19.19 o -4 6 2 41.24 43.09 16.33 o -3 6 2 608.71 644.04 21.32 o -2 6 2 368.69 414.07 19.67 o -1 6 2 2189.03 2035.69 272.20 o 0 6 2 924.73 762.05 45.59 o 1 6 2 5.54 12.87 22.62 o 2 6 2 229.32 227.32 15.74 o 3 6 2 24.84 53.83 15.26 o 4 6 2 17.00 13.92 16.23 o -4 7 2 416.06 426.09 27.72 o -3 7 2 2215.30 1915.36 160.48 o -2 7 2 32.76 52.23 17.24 o -1 7 2 922.75 823.27 120.02 o 0 7 2 938.99 779.34 98.51 o 1 7 2 127.78 127.68 24.34 o 2 7 2 7.42 18.23 15.59 o 3 7 2 473.64 507.16 29.09 o 4 7 2 408.57 410.50 44.68 o -4 8 2 393.03 339.80 19.45 o -3 8 2 922.62 840.97 22.78 o -2 8 2 70.47 88.84 18.70 o -1 8 2 7.74 37.24 24.04 o 0 8 2 1129.04 968.21 44.17 o 1 8 2 1.96 4.45 18.05 o 2 8 2 1829.65 1928.84 32.13 o 3 8 2 845.15 833.08 36.20 o 4 8 2 3.60 25.29 16.32 o -4 9 2 177.65 120.67 20.07 o -3 9 2 3234.01 3195.40 167.79 o -2 9 2 524.76 552.92 21.24 o -1 9 2 3.22 34.12 25.65 o 0 9 2 1090.99 1039.92 68.08 o 1 9 2 10499.71 10470.61 727.07 o 2 9 2 131.89 151.64 19.86 o 3 9 2 547.78 556.10 22.20 o 4 9 2 97.04 101.21 16.38 o -4 10 2 18.06 26.32 19.93 o -3 10 2 19.19 25.40 16.90 o -2 10 2 1094.65 1037.10 68.13 o -1 10 2 2936.37 2674.93 467.52 o 0 10 2 0.06 -17.49 29.23 o 1 10 2 757.11 669.98 43.05 o 2 10 2 184.05 204.49 30.51 o 3 10 2 144.58 148.53 23.52 o 4 10 2 141.79 124.03 17.44 o -4 11 2 122.64 116.19 20.10 o -3 11 2 2159.64 2348.83 157.35 o -2 11 2 2.72 3.95 16.99 o -1 11 2 1150.86 1218.72 109.89 o 0 11 2 4102.83 3647.39 245.90 o 1 11 2 112.54 113.44 24.49 o 2 11 2 51.84 16.69 19.04 o 3 11 2 126.06 137.30 16.87 o 4 11 2 240.76 203.93 21.66 o -4 12 2 7.29 -9.76 20.96 o -3 12 2 270.52 299.48 18.37 o -2 12 2 1646.24 1655.51 96.03 o -1 12 2 384.82 446.80 59.84 o 0 12 2 65.97 24.64 30.24 o 1 12 2 2187.24 2165.17 260.83 o 2 12 2 1666.85 1616.54 199.25 o 3 12 2 8.59 9.49 18.40 o 4 12 2 10.96 21.60 18.90 o -4 13 2 146.88 120.29 21.38 o -3 13 2 148.24 141.33 26.21 o -2 13 2 1.18 17.74 23.73 o -1 13 2 273.38 272.04 27.98 o 0 13 2 0.24 6.34 24.78 o 1 13 2 1803.80 1259.01 109.75 o 2 13 2 1059.94 1161.27 32.73 o 3 13 2 285.09 312.24 33.85 o 4 13 2 194.03 196.99 18.02 o -4 14 2 318.18 309.23 33.82 o -3 14 2 1693.55 1767.12 51.75 o -2 14 2 865.39 948.84 76.89 o -1 14 2 2979.90 2934.74 174.50 o 0 14 2 3.30 -7.98 26.96 o 1 14 2 1692.41 1595.35 48.44 o 2 14 2 9.87 35.82 18.62 o 3 14 2 1676.23 1720.41 116.02 o 4 14 2 248.69 212.53 20.02 o -4 15 2 114.93 140.37 22.54 o -3 15 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