#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210040.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_2210040_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Fl\"orke, Ulrich' _publ_section_title ; 1-(3-Chlorobenzoyl)-3-[3-(trifluoromethyl)phenyl]thiourea ; _journal_coeditor_code AC2032 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3823 _journal_page_last o3825 _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 94.066 _cell_angle_gamma 90.000 _cell_length_a 15.2486 _cell_length_b 6.5459 _cell_length_c 14.6429 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7602 _[local]_cod_data_source_file ac2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C15 H10 Cl F3 N2 O S in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.04 _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 3.03 -0.78 2.91 o 2 0 0 592.06 547.73 21.42 o 3 0 0 1299.98 1219.30 45.90 o 4 0 0 3457.43 3407.69 93.72 o 5 0 0 331.51 382.65 44.57 o 6 0 0 14967.58 14963.97 240.96 o 7 0 0 1504.62 1582.00 87.33 o 8 0 0 8840.81 9533.16 220.17 o 9 0 0 643.15 656.31 71.88 o 10 0 0 43.81 41.53 41.96 o 11 0 0 13.39 8.97 48.39 o 12 0 0 5547.81 5744.88 220.88 o 13 0 0 474.65 677.03 104.18 o 14 0 0 702.84 858.70 120.25 o 15 0 0 49.91 127.25 81.55 o 16 0 0 281.14 425.96 111.42 o 17 0 0 7.34 65.22 84.59 o 18 0 0 672.77 785.49 140.06 o 19 0 0 234.53 335.35 116.50 o 20 0 0 76.23 -53.33 103.99 o 1 1 0 191.45 191.57 16.03 o 2 1 0 97.93 135.37 13.29 o 3 1 0 640.43 571.36 24.76 o 4 1 0 168.45 192.12 19.55 o 5 1 0 508.19 427.97 27.42 o 6 1 0 2587.85 2548.34 72.29 o 7 1 0 1290.65 1218.71 46.28 o 8 1 0 1541.41 1436.86 53.20 o 9 1 0 98.63 109.53 26.81 o 10 1 0 1407.33 1413.83 60.22 o 11 1 0 712.19 750.63 67.11 o 12 1 0 15.50 13.15 40.35 o 13 1 0 482.70 441.23 66.24 o 14 1 0 781.93 672.54 77.07 o 15 1 0 81.87 51.03 53.24 o 16 1 0 531.34 591.03 84.60 o 17 1 0 199.74 230.77 72.25 o 18 1 0 1.52 21.57 61.62 o 19 1 0 3.91 75.83 74.12 o 0 2 0 6758.62 7076.07 138.30 o 1 2 0 3438.52 3564.86 69.05 o 2 2 0 215.48 212.04 19.13 o 3 2 0 1240.36 1236.93 37.74 o 4 2 0 4100.57 4298.97 70.69 o 5 2 0 82.53 159.85 21.52 o 6 2 0 4805.68 4993.39 100.69 o 7 2 0 1974.71 1967.16 60.19 o 8 2 0 57.54 29.69 19.94 o 9 2 0 875.47 910.85 49.71 o 10 2 0 660.44 702.89 50.20 o 11 2 0 305.88 343.35 44.59 o 12 2 0 41.16 69.84 35.81 o 13 2 0 49.94 55.00 35.17 o 14 2 0 111.89 174.73 56.51 o 15 2 0 1.92 28.97 51.37 o 16 2 0 2.04 -18.30 52.67 o 17 2 0 302.09 389.69 89.24 o 18 2 0 24.84 89.56 67.66 o 19 2 0 64.46 130.80 79.00 o 1 3 0 0.14 11.62 15.44 o 2 3 0 787.82 566.81 39.36 o 3 3 0 4.15 5.56 14.76 o 4 3 0 1889.67 1695.67 52.76 o 5 3 0 164.83 190.24 25.55 o 6 3 0 842.53 849.09 43.04 o 7 3 0 1566.31 1701.52 60.21 o 8 3 0 453.62 414.24 40.01 o 9 3 0 631.17 703.87 49.62 o 10 3 0 460.13 464.41 48.38 o 11 3 0 98.78 93.09 36.37 o 12 3 0 87.22 75.81 38.57 o 13 3 0 67.87 35.01 39.70 o 14 3 0 0.08 0.32 39.68 o 15 3 0 428.67 384.17 60.95 o 16 3 0 127.41 126.90 64.21 o 17 3 0 269.46 365.18 82.04 o 18 3 0 4.93 -0.47 70.18 o 0 4 0 191.00 378.83 56.42 o 1 4 0 1207.99 1367.26 62.93 o 2 4 0 242.61 404.82 44.17 o 3 4 0 5.25 -0.77 19.07 o 4 4 0 0.15 7.32 32.67 o 5 4 0 199.49 260.47 32.64 o 6 4 0 1133.51 999.22 76.48 o 7 4 0 109.12 162.36 32.39 o 8 4 0 1211.78 1177.16 72.74 o 9 4 0 419.10 412.22 49.83 o 10 4 0 106.31 157.74 39.67 o 11 4 0 356.53 468.24 55.47 o 12 4 0 61.21 60.43 42.27 o 13 4 0 652.98 711.07 69.10 o 14 4 0 5.91 6.03 44.07 o 15 4 0 8.39 -30.82 44.79 o 16 4 0 17.24 63.07 51.98 o 17 4 0 92.04 89.37 75.48 o 1 5 0 860.16 822.03 82.35 o 2 5 0 172.53 191.57 41.47 o 3 5 0 5141.58 4980.75 110.28 o 4 5 0 62.27 77.90 29.77 o 5 5 0 1024.49 943.48 46.49 o 6 5 0 101.00 119.08 35.51 o 7 5 0 2497.70 2446.27 88.02 o 8 5 0 421.59 487.61 53.17 o 9 5 0 935.16 898.00 65.51 o 10 5 0 222.18 283.00 51.23 o 11 5 0 528.49 514.03 62.02 o 12 5 0 33.52 32.16 44.06 o 13 5 0 139.55 106.96 51.89 o 14 5 0 2.59 -35.72 46.03 o 15 5 0 697.97 667.74 82.80 o 16 5 0 247.17 177.61 62.20 o 0 6 0 64.01 91.55 63.40 o 1 6 0 497.71 489.10 65.76 o 2 6 0 66.25 117.98 39.47 o 3 6 0 734.68 749.46 61.52 o 4 6 0 160.27 172.02 44.41 o 5 6 0 45.47 41.43 36.73 o 6 6 0 343.55 324.12 50.49 o 7 6 0 61.53 69.71 42.13 o 8 6 0 0.73 14.57 39.70 o 9 6 0 0.28 0.64 40.43 o 10 6 0 64.47 79.32 49.32 o 11 6 0 468.76 498.20 66.52 o 12 6 0 17.03 29.20 50.65 o 13 6 0 121.18 196.44 61.98 o 14 6 0 145.62 129.61 59.41 o 1 7 0 10.26 14.63 53.02 o 2 7 0 175.99 215.78 51.64 o 3 7 0 27.11 23.66 42.04 o 4 7 0 488.54 497.72 63.09 o 5 7 0 13.51 30.31 45.98 o 6 7 0 32.56 10.08 47.38 o 7 7 0 1.03 15.78 47.24 o 8 7 0 4.90 -0.16 50.68 o 9 7 0 39.73 54.73 52.45 o 10 7 0 461.20 534.06 75.03 o 11 7 0 89.94 66.22 57.94 o 1 8 0 211.48 258.57 108.95 o 2 8 0 259.00 430.79 117.50 o 3 8 0 95.21 202.88 110.46 o 4 8 0 116.78 7.58 102.54 o 5 8 0 409.96 424.15 129.38 o 6 8 0 369.47 381.30 125.55 o 7 8 0 120.37 -31.96 96.07 o -19 1 1 222.89 287.93 82.73 o -18 1 1 79.74 83.89 66.12 o -17 1 1 0.46 2.42 57.45 o -16 1 1 413.05 488.75 79.37 o -15 1 1 198.52 203.44 73.18 o -14 1 1 3.93 13.47 44.30 o -13 1 1 631.33 598.84 71.19 o -12 1 1 1389.98 1360.59 86.16 o -11 1 1 300.30 331.93 53.62 o -10 1 1 1444.91 1451.01 74.89 o -9 1 1 434.82 365.65 43.78 o -8 1 1 15.55 27.70 18.74 o -7 1 1 8510.77 8687.26 114.99 o -6 1 1 4245.82 4205.92 143.60 o -5 1 1 2032.35 1990.14 48.33 o -4 1 1 1432.36 1407.25 37.95 o -3 1 1 11328.65 11142.64 92.88 o -2 1 1 725.34 729.98 22.20 o -1 1 1 1071.65 852.13 206.29 o 0 1 1 1139.59 1121.35 36.76 o 1 1 1 3110.80 2735.72 246.57 o 2 1 1 1380.34 1009.02 298.64 o 3 1 1 2461.30 2676.31 67.05 o 4 1 1 365.33 331.14 20.58 o 5 1 1 744.91 775.71 29.48 o 6 1 1 356.50 376.48 25.27 o 7 1 1 2059.01 2192.64 59.66 o 8 1 1 564.74 535.77 38.53 o 9 1 1 841.90 785.95 45.88 o 10 1 1 617.55 627.48 47.60 o 11 1 1 177.06 202.63 36.35 o 12 1 1 143.37 138.13 49.18 o 13 1 1 3.83 -16.25 40.25 o 14 1 1 366.55 359.89 65.02 o 15 1 1 375.90 454.18 74.41 o 16 1 1 445.75 431.77 77.32 o 17 1 1 294.05 362.38 80.89 o 18 1 1 2.59 67.63 65.87 o 19 1 1 56.73 145.33 74.19 o -19 2 1 0.24 98.95 79.20 o -18 2 1 231.98 301.66 79.65 o -17 2 1 113.15 145.19 70.02 o -16 2 1 121.29 137.05 61.46 o -15 2 1 438.99 440.56 74.69 o -14 2 1 781.42 782.32 95.23 o -13 2 1 378.60 332.77 61.05 o -12 2 1 696.82 689.21 58.13 o -11 2 1 10.72 1.62 29.57 o -10 2 1 253.32 280.90 38.19 o -9 2 1 52.98 44.73 24.27 o -8 2 1 1641.57 1484.13 56.10 o -7 2 1 213.23 257.82 29.12 o -6 2 1 3450.58 3436.20 72.28 o -5 2 1 353.12 384.69 29.79 o -4 2 1 406.50 372.43 24.73 o -3 2 1 3.78 3.97 11.82 o -2 2 1 6275.62 6259.63 63.07 o -1 2 1 273.65 114.55 130.62 o 0 2 1 4505.52 3374.03 1635.17 o 1 2 1 3501.61 2405.76 1139.31 o 2 2 1 299.73 242.98 73.69 o 3 2 1 2744.99 2784.99 49.24 o 4 2 1 2685.68 2857.63 53.42 o 5 2 1 2255.99 2416.85 89.09 o 6 2 1 851.30 886.71 40.40 o 7 2 1 1573.69 1809.04 68.00 o 8 2 1 1063.97 1180.38 69.30 o 9 2 1 1637.62 1919.83 67.26 o 10 2 1 147.87 223.35 37.10 o 11 2 1 36.12 56.79 33.38 o 12 2 1 28.87 27.53 33.54 o 13 2 1 238.46 229.78 46.14 o 14 2 1 1029.75 894.16 70.58 o 15 2 1 116.77 179.82 62.53 o 16 2 1 222.09 301.84 71.89 o 17 2 1 0.73 68.01 67.03 o 18 2 1 2.49 56.92 66.55 o 19 2 1 354.49 281.72 92.16 o -18 3 1 94.92 150.39 79.53 o -17 3 1 899.20 830.41 82.39 o -16 3 1 104.23 179.35 72.74 o -15 3 1 105.30 99.75 60.77 o -14 3 1 878.23 910.57 73.26 o -13 3 1 231.98 193.90 46.16 o -12 3 1 189.62 250.96 46.05 o -11 3 1 532.70 470.24 52.43 o -10 3 1 537.21 558.01 51.97 o -9 3 1 605.99 561.49 47.32 o -8 3 1 859.44 894.91 49.73 o -7 3 1 217.41 215.63 30.99 o -6 3 1 2150.86 2133.76 62.45 o -5 3 1 1938.09 1934.40 56.97 o -4 3 1 703.47 712.53 36.74 o -3 3 1 526.56 484.76 30.82 o -2 3 1 2436.03 2418.24 57.82 o -1 3 1 505.64 622.42 56.52 o 0 3 1 1826.33 1076.63 691.51 o 1 3 1 6719.97 7320.69 179.59 o 2 3 1 1054.45 759.46 294.36 o 3 3 1 438.31 411.10 24.60 o 4 3 1 1173.38 1111.32 34.92 o 5 3 1 614.04 624.69 37.49 o 6 3 1 1077.80 864.90 44.55 o 7 3 1 1001.81 933.47 48.24 o 8 3 1 134.89 190.78 32.78 o 9 3 1 10.49 9.67 26.66 o 10 3 1 1022.65 891.94 59.71 o 11 3 1 358.53 349.48 48.44 o 12 3 1 861.35 744.86 62.86 o 13 3 1 838.34 737.87 65.99 o 14 3 1 52.39 88.94 44.60 o 15 3 1 5.87 20.43 44.94 o 16 3 1 259.38 311.32 60.01 o 17 3 1 148.01 171.79 74.30 o 18 3 1 268.79 465.00 93.42 o -17 4 1 162.79 154.21 63.41 o -16 4 1 502.89 454.54 85.72 o -15 4 1 99.32 115.66 51.46 o -14 4 1 365.37 366.51 60.21 o -13 4 1 531.41 607.20 66.27 o -12 4 1 108.82 92.33 44.53 o -11 4 1 308.70 370.97 51.98 o -10 4 1 396.84 385.64 49.28 o -9 4 1 455.96 479.50 50.53 o -8 4 1 735.57 765.00 56.02 o -7 4 1 684.52 774.11 49.34 o -6 4 1 6.09 35.85 23.69 o -5 4 1 17.58 21.23 20.79 o -4 4 1 989.83 979.76 48.41 o -3 4 1 1043.14 1093.68 49.06 o -2 4 1 141.51 194.24 28.16 o -1 4 1 577.49 465.12 61.99 o 0 4 1 3394.57 3719.58 98.34 o 1 4 1 549.28 508.51 43.04 o 2 4 1 446.53 484.78 46.83 o 3 4 1 275.57 367.02 29.63 o 4 4 1 10.79 24.56 16.31 o 5 4 1 4140.40 4047.74 93.34 o 6 4 1 163.63 175.94 32.27 o 7 4 1 790.89 781.97 51.73 o 8 4 1 4503.86 4452.88 120.67 o 9 4 1 58.54 42.82 35.12 o 10 4 1 16.43 11.81 32.96 o 11 4 1 545.58 667.53 61.30 o 12 4 1 423.48 368.36 54.89 o 13 4 1 1337.23 1356.76 82.63 o 14 4 1 214.84 218.03 56.48 o 15 4 1 3.62 -11.69 46.83 o 16 4 1 106.71 90.53 54.50 o 17 4 1 331.99 326.13 70.07 o -16 5 1 65.55 52.74 59.05 o -15 5 1 129.33 149.64 58.84 o -14 5 1 4.96 9.93 50.33 o -13 5 1 185.25 172.61 53.06 o -12 5 1 7.41 -7.78 43.50 o -11 5 1 205.61 179.17 49.27 o -10 5 1 31.78 21.79 38.72 o -9 5 1 0.36 3.97 35.69 o -8 5 1 1988.07 1916.38 80.72 o -7 5 1 248.87 212.82 40.59 o -6 5 1 826.34 729.82 54.88 o -5 5 1 1185.81 1279.69 64.18 o -4 5 1 437.33 434.14 44.45 o -3 5 1 126.89 125.01 31.64 o -2 5 1 391.08 435.65 43.24 o -1 5 1 0.78 -8.51 27.84 o 0 5 1 355.45 419.47 47.82 o 1 5 1 217.92 167.61 36.15 o 2 5 1 136.23 201.68 41.96 o 3 5 1 7.36 54.32 23.59 o 4 5 1 167.24 179.11 29.80 o 5 5 1 12.78 32.65 23.06 o 6 5 1 79.71 80.48 33.75 o 7 5 1 185.56 176.40 41.22 o 8 5 1 103.82 108.10 38.17 o 9 5 1 18.26 0.24 34.32 o 10 5 1 68.61 70.56 43.41 o 11 5 1 0.84 -13.90 41.29 o 12 5 1 1.53 4.11 44.47 o 13 5 1 112.30 78.20 52.33 o 14 5 1 2.32 -17.83 48.08 o 15 5 1 37.06 4.20 53.20 o 16 5 1 10.41 -42.08 56.44 o -14 6 1 52.50 72.07 58.22 o -13 6 1 332.25 345.34 64.93 o -12 6 1 258.07 301.69 77.45 o -11 6 1 32.26 -12.16 45.97 o -10 6 1 242.23 226.48 53.85 o -9 6 1 134.19 136.85 49.19 o -8 6 1 584.21 518.49 60.75 o -7 6 1 435.39 502.99 57.32 o -6 6 1 179.59 215.45 46.59 o -5 6 1 144.74 172.06 42.81 o -4 6 1 412.07 479.15 53.19 o -3 6 1 44.61 122.03 38.93 o -2 6 1 189.96 181.16 42.00 o -1 6 1 22.47 80.16 45.56 o 0 6 1 957.79 847.97 101.69 o 1 6 1 3.75 -13.21 38.18 o 2 6 1 100.73 137.88 37.68 o 3 6 1 73.68 92.44 30.62 o 4 6 1 745.55 744.38 62.89 o 5 6 1 400.20 441.15 54.74 o 6 6 1 63.98 54.50 40.99 o 7 6 1 10.03 75.81 42.44 o 8 6 1 12.35 21.98 41.85 o 9 6 1 0.10 -0.46 41.42 o 10 6 1 271.54 271.13 59.85 o 11 6 1 0.14 27.21 49.24 o 12 6 1 452.38 457.10 67.84 o 13 6 1 118.83 101.01 57.65 o 14 6 1 12.62 9.88 59.28 o -11 7 1 210.13 148.94 72.67 o -10 7 1 12.33 7.76 55.45 o -9 7 1 367.55 404.75 67.25 o -8 7 1 44.98 -3.97 48.51 o -7 7 1 26.60 -9.11 45.21 o -6 7 1 83.52 51.72 46.39 o -5 7 1 230.06 218.87 56.50 o -4 7 1 42.97 12.17 43.95 o -3 7 1 32.34 53.98 42.93 o -2 7 1 0.07 17.80 40.60 o -1 7 1 6.72 35.69 41.97 o 0 7 1 30.73 61.66 56.89 o 1 7 1 62.77 63.86 58.01 o 2 7 1 4.40 31.39 36.01 o 3 7 1 98.58 95.58 45.61 o 4 7 1 25.35 72.54 46.77 o 5 7 1 188.27 183.91 52.96 o 6 7 1 0.44 -31.56 44.28 o 7 7 1 355.59 404.17 63.95 o 8 7 1 56.28 73.34 52.43 o 9 7 1 210.68 240.36 76.39 o 10 7 1 54.13 62.75 68.59 o 11 7 1 0.90 67.62 77.51 o -7 8 1 39.90 65.29 112.29 o -6 8 1 470.12 418.73 121.87 o -5 8 1 336.39 431.11 124.70 o -4 8 1 0.52 -63.94 63.94 o -3 8 1 139.24 122.32 73.46 o -2 8 1 21.88 76.96 66.32 o -1 8 1 68.54 135.53 81.95 o 0 8 1 146.03 206.90 75.93 o 1 8 1 340.72 434.75 121.15 o 2 8 1 1.98 -46.17 86.45 o 3 8 1 95.85 117.43 88.88 o 4 8 1 1.37 -50.15 66.73 o 5 8 1 66.88 90.40 71.60 o 6 8 1 92.21 25.64 72.51 o 7 8 1 273.26 227.52 81.88 o -20 0 2 271.79 336.84 137.21 o -18 0 2 73.68 109.34 92.67 o -17 0 2 712.40 689.08 132.61 o -16 0 2 371.00 349.88 106.22 o -15 0 2 116.05 131.40 85.29 o -14 0 2 1001.51 912.64 124.99 o -13 0 2 961.98 990.16 116.24 o -12 0 2 413.35 407.16 47.13 o -11 0 2 1383.09 1294.41 168.49 o -10 0 2 47.76 81.08 25.37 o -9 0 2 31.72 40.78 20.61 o -8 0 2 32.43 39.40 18.10 o -7 0 2 14.44 9.32 14.77 o -6 0 2 193.05 192.26 23.32 o -5 0 2 1689.64 1597.81 88.92 o -4 0 2 2330.11 1678.39 352.81 o -3 0 2 1530.95 721.98 705.71 o -2 0 2 3879.73 3753.16 79.26 o -1 0 2 1135.29 1039.35 27.58 o 0 0 2 1001.09 1193.52 75.87 o 1 0 2 1966.17 1765.19 51.74 o 2 0 2 5.22 28.70 8.50 o 3 0 2 230.57 210.32 16.82 o 4 0 2 2055.69 1883.77 83.50 o 5 0 2 1610.09 1476.14 66.72 o 6 0 2 221.67 271.70 24.10 o 7 0 2 1511.94 1399.25 46.43 o 8 0 2 274.11 287.99 33.02 o 9 0 2 75.47 44.28 24.32 o 10 0 2 166.67 183.76 55.96 o 11 0 2 259.42 304.82 72.94 o 12 0 2 1066.60 1208.70 119.87 o 13 0 2 7554.87 8131.22 273.95 o 14 0 2 606.96 693.46 113.76 o 15 0 2 267.27 203.01 93.00 o 16 0 2 5.78 -24.06 79.41 o 17 0 2 1968.71 2144.04 183.07 o 18 0 2 75.71 119.08 102.30 o 19 0 2 187.06 230.89 114.47 o -19 1 2 118.99 161.10 93.98 o -18 1 2 45.71 92.79 65.01 o -17 1 2 1.66 -18.07 54.67 o -16 1 2 14.11 36.19 54.34 o -15 1 2 9.83 -26.76 47.74 o -14 1 2 1319.87 1391.66 68.94 o -13 1 2 1713.98 1588.27 70.01 o -12 1 2 238.60 232.01 37.43 o -11 1 2 853.97 819.64 50.02 o -10 1 2 13.79 13.74 17.23 o -9 1 2 1754.12 1710.22 75.32 o -8 1 2 5.08 31.25 38.57 o -7 1 2 1540.25 1460.43 61.53 o -6 1 2 14.95 25.43 15.11 o -5 1 2 2344.72 2288.71 51.67 o -4 1 2 178.69 193.90 19.14 o -3 1 2 19421.52 19829.76 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