#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210701.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_2210701_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' _publ_section_title ; 1-(2,6-Dichlorobenzoyl)-3-[(3-trifluoromethyl)phenyl]thiourea ; _journal_coeditor_code LH2169 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4299 _journal_page_last o4301 _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 114.358 _cell_angle_gamma 90.000 _cell_length_a 16.1754 _cell_length_b 13.6250 _cell_length_c 16.2839 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file lh2169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rauf17 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.85 _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 15159.49 16872.70 9.69 o 2 0 0 482.94 464.82 1.50 o 3 0 0 42.05 54.60 85.47 o 4 0 0 1310.72 1354.98 94.82 o 5 0 0 2130.21 2337.73 156.29 o 6 0 0 12920.51 13604.39 399.42 o 7 0 0 1372.08 1545.01 114.89 o 8 0 0 21381.61 23124.29 275.46 o 9 0 0 331.50 402.05 57.40 o 10 0 0 608.12 911.89 84.36 o 11 0 0 118.58 258.12 86.64 o 12 0 0 530.16 707.06 88.60 o 13 0 0 26007.43 28432.96 260.20 o 14 0 0 4407.80 5002.39 103.49 o 15 0 0 1023.64 1158.72 85.50 o 16 0 0 714.29 730.37 84.01 o 17 0 0 582.86 566.93 92.78 o 1 1 0 1338.63 1321.08 1.80 o 2 1 0 4174.86 4102.75 3.19 o 3 1 0 1547.50 1573.39 77.02 o 4 1 0 18917.60 19642.01 1000.21 o 5 1 0 224.40 236.03 59.22 o 6 1 0 1966.53 1927.20 62.05 o 7 1 0 9700.02 11342.47 227.26 o 8 1 0 2597.26 2849.61 89.28 o 9 1 0 7139.14 7981.58 129.29 o 10 1 0 4371.46 4811.92 67.58 o 11 1 0 229.94 252.61 60.07 o 12 1 0 120.45 96.45 49.53 o 13 1 0 888.26 947.24 61.54 o 14 1 0 440.37 324.18 46.26 o 15 1 0 126.72 135.41 55.85 o 16 1 0 0.04 76.00 56.47 o 17 1 0 266.97 220.90 53.19 o 0 2 0 2505.10 2480.75 3.49 o 1 2 0 2036.30 2016.98 2.22 o 2 2 0 2541.22 2738.97 127.05 o 3 2 0 113.73 133.29 83.77 o 4 2 0 58.39 49.58 55.27 o 5 2 0 33.01 88.66 56.69 o 6 2 0 10.53 15.18 44.09 o 7 2 0 78.75 61.95 42.83 o 8 2 0 7212.74 7233.37 123.96 o 9 2 0 456.16 565.91 42.82 o 10 2 0 645.36 838.55 48.08 o 11 2 0 210.01 198.98 40.74 o 12 2 0 1636.15 1971.35 92.11 o 13 2 0 28.86 12.63 56.85 o 14 2 0 377.72 495.09 56.51 o 15 2 0 36.73 94.72 41.93 o 16 2 0 771.98 1007.62 62.67 o 17 2 0 44.71 88.19 58.06 o 1 3 0 2.98 26.59 123.93 o 2 3 0 34370.21 37207.86 2290.52 o 3 3 0 328.68 392.37 84.85 o 4 3 0 3392.19 3643.01 114.71 o 5 3 0 826.86 840.76 61.47 o 6 3 0 152.79 177.19 52.38 o 7 3 0 4587.81 4996.82 112.25 o 8 3 0 323.53 350.69 41.87 o 9 3 0 413.47 580.72 42.11 o 10 3 0 62.66 91.25 39.05 o 11 3 0 1530.87 1456.67 54.59 o 12 3 0 151.91 195.73 46.95 o 13 3 0 20.43 1.85 38.04 o 14 3 0 91.90 -3.58 58.40 o 15 3 0 25.87 87.50 57.59 o 16 3 0 114.68 147.76 46.28 o 17 3 0 21.14 -44.97 47.07 o 0 4 0 13850.19 13929.72 8.34 o 1 4 0 13093.59 12059.01 257.00 o 2 4 0 1104.63 1074.99 130.04 o 3 4 0 803.39 739.73 88.05 o 4 4 0 1120.55 1221.60 126.94 o 5 4 0 229.92 212.62 68.11 o 6 4 0 2116.38 2382.29 70.22 o 7 4 0 235.86 257.30 47.51 o 8 4 0 266.63 244.00 46.35 o 9 4 0 8.03 22.43 49.09 o 10 4 0 943.02 930.03 49.58 o 11 4 0 760.79 982.86 50.15 o 12 4 0 1442.13 1631.35 103.42 o 13 4 0 887.10 895.60 49.97 o 14 4 0 43.08 34.47 41.40 o 15 4 0 114.07 79.94 42.02 o 16 4 0 165.64 195.94 86.14 o 17 4 0 13.64 -17.51 45.63 o 1 5 0 10613.55 10765.28 223.26 o 2 5 0 147.31 59.18 104.94 o 3 5 0 183.05 155.31 71.30 o 4 5 0 7948.66 8931.86 145.16 o 5 5 0 952.15 1093.30 107.79 o 6 5 0 72.84 108.33 56.38 o 7 5 0 6.25 -3.32 40.11 o 8 5 0 727.03 841.32 46.80 o 9 5 0 207.71 255.83 42.38 o 10 5 0 160.46 205.68 40.95 o 11 5 0 3321.49 3829.10 100.66 o 12 5 0 1416.37 1566.87 53.15 o 13 5 0 337.03 333.56 42.37 o 14 5 0 18.44 35.59 47.61 o 15 5 0 107.99 81.25 57.75 o 16 5 0 2.50 4.28 59.14 o 0 6 0 4050.27 3960.11 4.39 o 1 6 0 16803.25 17365.93 257.40 o 2 6 0 2986.18 3426.89 117.97 o 3 6 0 80.61 35.37 90.30 o 4 6 0 571.58 897.34 69.56 o 5 6 0 2297.20 2418.94 81.15 o 6 6 0 4224.32 4495.87 152.41 o 7 6 0 583.55 694.16 45.37 o 8 6 0 1969.10 2180.71 54.98 o 9 6 0 3556.55 3930.18 79.14 o 10 6 0 1315.25 1581.78 52.59 o 11 6 0 3960.69 4485.73 69.87 o 12 6 0 5645.32 5990.23 86.12 o 13 6 0 1887.66 2219.53 81.78 o 14 6 0 112.94 124.14 47.62 o 15 6 0 109.93 110.08 79.16 o 16 6 0 1221.41 1348.66 68.52 o 1 7 0 10.23 -2.46 91.02 o 2 7 0 180.66 165.05 63.97 o 3 7 0 1080.09 985.04 94.94 o 4 7 0 12178.18 13412.29 210.64 o 5 7 0 29.12 84.52 55.60 o 6 7 0 1817.40 1845.23 77.96 o 7 7 0 2044.25 2268.44 80.95 o 8 7 0 1305.25 1371.72 55.30 o 9 7 0 4779.75 5303.23 74.43 o 10 7 0 753.41 848.50 54.88 o 11 7 0 277.02 401.34 46.65 o 12 7 0 2794.12 3146.72 58.79 o 13 7 0 95.77 142.01 47.90 o 14 7 0 0.63 -10.41 40.37 o 15 7 0 107.56 83.47 50.71 o 16 7 0 351.61 460.83 66.60 o 0 8 0 19450.13 19432.43 9.81 o 1 8 0 2468.08 2545.15 106.17 o 2 8 0 88.54 134.05 76.67 o 3 8 0 266.43 254.85 78.54 o 4 8 0 682.73 721.77 84.70 o 5 8 0 295.10 339.11 59.39 o 6 8 0 2481.72 2792.86 114.71 o 7 8 0 31.39 76.40 52.23 o 8 8 0 649.01 799.14 45.47 o 9 8 0 1163.59 1324.68 55.66 o 10 8 0 608.23 750.13 51.97 o 11 8 0 256.02 302.02 41.24 o 12 8 0 159.45 207.84 51.40 o 13 8 0 1881.91 2019.44 54.61 o 14 8 0 1743.08 1809.47 107.14 o 15 8 0 1.34 20.63 42.40 o 1 9 0 449.06 372.09 83.74 o 2 9 0 917.90 1140.15 73.27 o 3 9 0 52.96 18.55 78.98 o 4 9 0 121.44 136.24 79.06 o 5 9 0 249.75 293.99 78.07 o 6 9 0 94.02 150.00 87.64 o 7 9 0 38.90 4.26 74.19 o 8 9 0 37.28 70.89 45.79 o 9 9 0 2604.87 2986.76 147.11 o 10 9 0 1655.71 1727.24 92.48 o 11 9 0 58.82 92.59 42.28 o 12 9 0 292.70 354.41 55.64 o 13 9 0 52.06 102.58 43.78 o 14 9 0 65.11 43.37 53.85 o 0 10 0 2047.78 2283.31 86.47 o 1 10 0 156.17 206.13 64.77 o 2 10 0 719.17 676.83 93.35 o 3 10 0 2899.48 3409.01 114.28 o 4 10 0 680.19 751.76 81.63 o 5 10 0 639.65 763.02 86.41 o 6 10 0 63.83 98.00 78.59 o 7 10 0 92.59 115.83 78.99 o 8 10 0 143.99 98.34 45.55 o 9 10 0 1309.11 1409.02 65.03 o 10 10 0 1744.52 1968.81 62.23 o 11 10 0 34.28 95.44 48.79 o 12 10 0 319.31 340.63 43.40 o 13 10 0 1214.09 1272.99 80.35 o 14 10 0 261.69 235.50 50.63 o 1 11 0 335.52 470.58 84.99 o 2 11 0 1286.69 1515.64 96.65 o 3 11 0 1500.18 1801.04 94.40 o 4 11 0 3470.37 3864.09 120.18 o 5 11 0 409.36 468.47 87.73 o 6 11 0 1046.87 1126.57 89.84 o 7 11 0 77.75 68.48 75.20 o 8 11 0 30.03 64.48 49.15 o 9 11 0 3799.16 4035.84 464.31 o 10 11 0 203.58 207.53 48.18 o 11 11 0 26.54 121.79 62.66 o 12 11 0 283.67 306.01 63.88 o 13 11 0 1381.47 1359.21 112.76 o 0 12 0 399.90 535.71 60.85 o 1 12 0 776.79 769.76 59.62 o 2 12 0 2083.74 2271.74 83.52 o 3 12 0 5.66 -18.82 77.65 o 4 12 0 3.78 -54.25 77.45 o 5 12 0 265.40 287.01 78.07 o 6 12 0 247.29 310.67 88.77 o 7 12 0 78.24 -12.23 80.78 o 8 12 0 78.78 41.15 107.54 o 9 12 0 213.55 205.93 56.87 o 10 12 0 230.99 199.85 46.41 o 11 12 0 11.91 96.43 62.61 o 12 12 0 128.99 118.65 61.69 o 1 13 0 0.16 -43.10 43.10 o 2 13 0 305.41 277.57 81.86 o 3 13 0 258.90 241.98 80.99 o 4 13 0 267.08 248.10 64.90 o 5 13 0 308.53 426.06 87.77 o 6 13 0 46.80 -29.58 83.64 o 7 13 0 376.59 471.30 88.77 o 8 13 0 94.22 123.08 57.75 o 9 13 0 25.13 43.51 48.71 o 10 13 0 0.18 55.68 64.38 o 0 14 0 746.35 803.64 90.53 o 1 14 0 887.31 1058.97 53.84 o 2 14 0 412.86 411.72 75.15 o 3 14 0 430.64 523.93 92.84 o 4 14 0 0.21 2.26 81.18 o 5 14 0 466.55 533.78 89.25 o 6 14 0 16.58 65.88 84.44 o 7 14 0 215.38 97.46 63.05 o 8 14 0 275.53 261.72 59.09 o 9 14 0 156.21 139.70 61.42 o 1 15 0 9.62 -3.32 56.88 o 2 15 0 435.96 451.97 53.20 o 3 15 0 273.22 392.49 61.09 o 4 15 0 790.38 882.39 98.85 o 5 15 0 176.59 116.69 91.56 o 6 15 0 2650.91 3080.54 126.21 o 7 15 0 705.30 710.63 55.72 o 0 16 0 815.90 683.03 94.19 o 1 16 0 410.75 541.62 65.38 o 2 16 0 82.85 107.79 61.40 o 3 16 0 951.56 988.95 72.71 o -18 1 1 391.16 381.84 67.14 o -17 1 1 158.99 248.30 49.45 o -16 1 1 918.39 1025.22 61.42 o -15 1 1 242.50 321.47 73.41 o -14 1 1 2080.16 1958.13 167.10 o -13 1 1 155.11 248.18 55.30 o -12 1 1 202.67 260.51 58.11 o -11 1 1 2605.60 2460.80 114.89 o -10 1 1 1029.57 1081.17 54.88 o -9 1 1 28.08 134.06 47.20 o -8 1 1 5656.61 5503.42 240.38 o -7 1 1 604.61 714.60 51.39 o -6 1 1 8544.51 8094.96 106.48 o -5 1 1 0.05 12.18 60.11 o -4 1 1 2.35 57.42 83.32 o -3 1 1 107.31 140.29 93.65 o -2 1 1 72.10 64.40 0.56 o -1 1 1 454.51 451.90 1.48 o 0 1 1 1172.63 1125.71 2.34 o 1 1 1 131.81 130.89 0.79 o 2 1 1 507.97 419.04 60.39 o 3 1 1 395.10 341.28 55.68 o 4 1 1 222.72 238.41 49.03 o 5 1 1 2101.46 3070.68 86.63 o 6 1 1 1190.37 1147.65 42.34 o 7 1 1 409.59 1083.78 47.02 o 8 1 1 1465.33 1415.35 46.59 o 9 1 1 251.29 365.53 40.99 o 10 1 1 1561.42 1635.93 75.29 o 11 1 1 963.95 927.95 47.17 o 12 1 1 733.05 748.54 48.71 o 13 1 1 2369.66 2201.20 145.12 o 14 1 1 24.69 55.66 37.52 o 15 1 1 1293.89 1340.76 62.51 o 16 1 1 950.32 1104.08 60.79 o 17 1 1 0.15 64.83 59.42 o -18 2 1 301.66 354.23 99.64 o -17 2 1 70.98 106.22 58.11 o -16 2 1 238.68 334.64 64.70 o -15 2 1 363.02 477.11 57.89 o -14 2 1 183.99 151.66 44.93 o -13 2 1 469.29 389.84 56.68 o -12 2 1 6949.62 6904.87 87.40 o -11 2 1 292.66 319.63 47.73 o -10 2 1 3053.35 2922.48 55.38 o -9 2 1 9.53 2.06 38.16 o -8 2 1 2988.64 3075.17 81.64 o -7 2 1 360.32 506.12 55.64 o -6 2 1 5734.68 5651.63 92.03 o -5 2 1 4.71 244.59 90.26 o -4 2 1 294.67 279.39 86.78 o -3 2 1 9.72 44.47 95.23 o -2 2 1 823.48 641.10 129.00 o -1 2 1 1844.57 1793.09 2.96 o 0 2 1 10281.92 10341.82 7.23 o 1 2 1 24355.38 22769.29 754.18 o 2 2 1 12260.16 11697.41 166.57 o 3 2 1 1682.91 1548.45 72.28 o 4 2 1 1625.33 1515.15 66.08 o 5 2 1 1068.46 1510.78 193.00 o 6 2 1 777.90 653.25 50.72 o 7 2 1 378.38 791.53 94.64 o 8 2 1 292.97 266.17 41.71 o 9 2 1 107.50 541.30 105.80 o 10 2 1 254.02 182.31 50.69 o 11 2 1 3999.17 4612.23 110.47 o 12 2 1 82.61 183.91 45.53 o 13 2 1 1.13 56.20 32.23 o 14 2 1 1326.85 1324.27 77.37 o 15 2 1 1951.92 1879.44 68.51 o 16 2 1 157.66 110.30 61.87 o 17 2 1 74.20 156.10 54.45 o -17 3 1 1048.37 870.22 65.97 o -16 3 1 480.00 479.18 84.03 o -15 3 1 683.77 715.52 62.73 o -14 3 1 2553.86 2773.20 82.48 o -13 3 1 1441.15 1479.32 57.93 o -12 3 1 1309.33 1193.23 64.64 o -11 3 1 177.84 315.08 45.77 o -10 3 1 130.91 823.52 49.64 o -9 3 1 2432.62 3544.52 409.12 o -8 3 1 2445.92 2764.40 182.06 o -7 3 1 11190.98 10824.88 294.43 o -6 3 1 24432.07 24371.09 240.05 o -5 3 1 17927.92 17266.09 229.79 o -4 3 1 19947.23 18623.22 260.86 o -3 3 1 28435.71 27971.13 359.90 o -2 3 1 20711.70 19185.18 416.11 o -1 3 1 2349.64 2295.15 3.34 o 0 3 1 320.82 241.98 131.97 o 1 3 1 53.20 53.37 71.03 o 2 3 1 9686.48 8577.13 365.99 o 3 3 1 506.51 452.97 58.71 o 4 3 1 6427.63 6866.22 651.21 o 5 3 1 1.33 2590.53 1224.38 o 6 3 1 2289.35 3471.71 458.84 o 7 3 1 7078.11 7064.74 193.05 o 8 3 1 11722.53 11901.99 463.50 o 9 3 1 5497.47 4946.19 70.22 o 10 3 1 870.49 845.53 44.70 o 11 3 1 263.39 379.51 48.01 o 12 3 1 4.60 239.56 40.48 o 13 3 1 244.36 549.09 75.57 o 14 3 1 1.36 66.93 38.85 o 15 3 1 231.23 365.40 59.23 o 16 3 1 795.81 874.00 63.45 o 17 3 1 402.36 412.00 63.27 o -17 4 1 1816.04 1907.64 130.90 o -16 4 1 5.43 9.05 46.36 o -15 4 1 316.72 375.87 61.17 o -14 4 1 3860.68 3834.83 74.65 o -13 4 1 192.46 1474.92 67.72 o -12 4 1 1963.43 1835.67 75.70 o -11 4 1 2114.05 1928.00 56.77 o -10 4 1 29.64 38.13 44.57 o -9 4 1 714.67 595.44 44.58 o -8 4 1 85.21 308.99 51.30 o -7 4 1 605.98 712.18 95.49 o -6 4 1 921.23 1277.98 264.48 o -5 4 1 0.52 4.50 81.25 o -4 4 1 5299.90 5126.59 147.74 o -3 4 1 9357.85 9158.67 264.77 o -2 4 1 42733.96 44524.89 563.02 o -1 4 1 69147.65 77016.72 20.75 o 0 4 1 74525.20 66268.13 621.40 o 1 4 1 13.54 15.85 81.80 o 2 4 1 18.11 73.54 78.24 o 3 4 1 7948.71 7924.62 177.63 o 4 4 1 9276.04 8518.23 646.59 o 5 4 1 5266.69 5163.10 128.30 o 6 4 1 2713.70 2989.63 86.92 o 7 4 1 1828.98 1685.49 55.97 o 8 4 1 2.40 2.60 36.73 o 9 4 1 3.36 34.87 39.30 o 10 4 1 23.92 105.31 61.36 o 11 4 1 56.60 336.77 46.51 o 12 4 1 8722.27 8920.98 122.86 o 13 4 1 4518.91 4142.04 61.97 o 14 4 1 204.80 201.73 41.64 o 15 4 1 56.30 55.94 40.27 o 16 4 1 25.27 264.87 60.53 o -17 5 1 274.05 256.61 62.32 o -16 5 1 33.50 64.29 47.38 o -15 5 1 74.93 148.52 58.78 o -14 5 1 578.02 670.53 61.45 o -13 5 1 27.57 96.72 39.89 o -12 5 1 83.40 168.73 40.52 o -11 5 1 205.19 959.14 151.39 o -10 5 1 12246.13 12523.80 103.72 o -9 5 1 1326.20 1192.10 56.44 o -8 5 1 857.36 770.34 52.10 o -7 5 1 2897.26 3113.28 100.98 o -6 5 1 10.47 16.76 63.25 o -5 5 1 2880.58 2835.43 153.48 o -4 5 1 829.85 649.11 107.85 o -3 5 1 11446.63 11332.64 242.78 o -2 5 1 4227.76 3697.10 158.56 o -1 5 1 919.89 885.59 2.07 o 0 5 1 4.75 36.83 109.57 o 1 5 1 3.39 63.29 101.12 o 2 5 1 9264.17 8680.94 307.24 o 3 5 1 1541.10 1689.06 82.92 o 4 5 1 557.65 573.69 68.93 o 5 5 1 9.52 23.51 42.72 o 6 5 1 2343.54 2250.96 60.82 o 7 5 1 3.37 68.05 39.75 o 8 5 1 44.69 140.08 63.97 o 9 5 1 368.32 1479.70 421.43 o 10 5 1 6485.49 6383.19 125.70 o 11 5 1 420.92 511.63 44.72 o 12 5 1 450.68 559.03 46.56 o 13 5 1 522.35 536.22 49.44 o 14 5 1 614.64 493.56 45.57 o 15 5 1 776.38 801.04 51.22 o 16 5 1 950.16 804.81 64.53 o -16 6 1 12.84 4.86 60.13 o -15 6 1 170.56 332.42 60.04 o -14 6 1 545.14 682.36 55.34 o -13 6 1 4.84 59.46 40.89 o -12 6 1 8711.66 8881.14 186.71 o -11 6 1 224.61 289.15 49.74 o -10 6 1 1582.75 1759.43 106.42 o -9 6 1 205.01 247.60 42.29 o -8 6 1 732.04 712.13 68.02 o -7 6 1 6.51 626.18 485.80 o -6 6 1 869.96 932.12 70.70 o -5 6 1 1732.69 1928.98 126.15 o -4 6 1 6081.57 6160.75 171.17 o -3 6 1 9112.48 8685.14 197.12 o -2 6 1 2596.02 2403.88 129.86 o -1 6 1 6.84 7.96 0.20 o 0 6 1 2845.20 2516.21 122.63 o 1 6 1 268.33 288.86 98.44 o 2 6 1 5502.48 6131.97 154.56 o 3 6 1 6939.42 7375.65 181.34 o 4 6 1 1071.78 840.27 66.34 o 5 6 1 1281.71 1249.03 49.87 o 6 6 1 8920.81 8773.13 192.84 o 7 6 1 1249.14 1438.63 49.29 o 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