#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212709.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_2212709_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' 'Ahmad, Imtiaz' _publ_section_title ; 1-(2,6-Dichlorobenzoyl)-3-(3,4-dichlorophenyl)thiourea ; _journal_coeditor_code TK2124 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1073 _journal_page_last o1075 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.720 _cell_angle_beta 94.826 _cell_angle_gamma 106.931 _cell_length_a 6.9755 _cell_length_b 11.0363 _cell_length_c 11.0603 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8235 _cod_data_source_file tk2124Isup2.hkl _cod_data_source_block I 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 2 0 0 8850.65 10274.25 216.19 o 3 0 0 263.66 271.28 8.30 o 4 0 0 159.00 200.46 7.40 o 5 0 0 302.46 344.03 27.17 o 6 0 0 1258.84 1342.24 32.51 o 7 0 0 1.40 5.04 2.00 o 8 0 0 0.01 0.70 2.97 o -8 1 0 134.88 142.21 3.21 o -7 1 0 24.15 25.45 2.63 o -6 1 0 13.00 17.40 1.92 o -5 1 0 262.96 286.82 18.42 o -4 1 0 122.40 123.34 4.09 o -3 1 0 51.55 54.77 2.12 o -2 1 0 2166.86 2393.42 108.01 o 1 1 0 184.15 205.50 5.36 o 2 1 0 3202.07 3442.16 178.67 o 3 1 0 520.45 577.67 19.60 o 4 1 0 3651.67 4254.41 169.18 o 5 1 0 1168.54 1292.05 107.05 o 6 1 0 333.89 408.61 29.59 o 7 1 0 140.26 150.29 5.31 o -8 2 0 45.22 51.24 2.32 o -7 2 0 511.16 524.47 14.55 o -6 2 0 234.62 243.68 12.46 o -5 2 0 151.73 155.08 2.93 o -4 2 0 162.75 150.29 3.04 o -3 2 0 956.81 1003.66 17.99 o -2 2 0 1818.62 1890.05 29.18 o -1 2 0 3017.10 2750.94 146.96 o 0 2 0 64.71 77.12 3.49 o 1 2 0 294.04 341.45 33.05 o 2 2 0 465.94 486.41 16.12 o 3 2 0 11.20 8.70 1.32 o 4 2 0 136.65 163.42 6.68 o 5 2 0 804.02 872.54 8.61 o 6 2 0 33.96 37.56 3.00 o 7 2 0 225.76 257.82 21.82 o -8 3 0 11.28 13.60 2.06 o -7 3 0 485.49 468.96 22.48 o -6 3 0 119.16 104.74 2.12 o -5 3 0 2625.83 2618.18 40.06 o -4 3 0 490.23 431.70 9.51 o -3 3 0 3416.73 3657.43 27.73 o -2 3 0 8000.58 7734.08 418.82 o -1 3 0 2379.42 2100.91 49.46 o 0 3 0 2076.39 2086.38 25.25 o 1 3 0 163.44 184.42 3.88 o 2 3 0 118.81 149.16 8.88 o 3 3 0 46.78 48.98 3.46 o 4 3 0 571.89 617.33 34.53 o 5 3 0 28.21 31.84 4.38 o 6 3 0 1.72 2.80 2.54 o 7 3 0 78.08 82.00 9.44 o -8 4 0 0.45 3.28 1.63 o -7 4 0 81.21 81.74 3.14 o -6 4 0 6.33 5.18 1.54 o -5 4 0 393.72 386.79 12.97 o -4 4 0 38.05 41.86 1.62 o -3 4 0 7.26 7.62 1.77 o -2 4 0 22.57 19.11 1.22 o -1 4 0 68.45 81.17 4.25 o 0 4 0 2861.32 2983.26 144.35 o 1 4 0 46.39 40.44 2.01 o 2 4 0 1112.51 1064.68 16.81 o 3 4 0 52.95 56.72 2.30 o 4 4 0 8.64 12.93 2.10 o 5 4 0 460.75 473.67 31.59 o 6 4 0 80.86 79.45 2.73 o -8 5 0 78.74 70.55 2.30 o -7 5 0 105.45 89.65 3.75 o -6 5 0 8.98 11.95 1.59 o -5 5 0 9.97 12.68 1.50 o -4 5 0 0.01 1.06 1.40 o -3 5 0 220.69 227.20 9.91 o -2 5 0 54.81 74.73 8.72 o -1 5 0 4281.64 4343.62 198.84 o 0 5 0 454.56 503.04 29.41 o 1 5 0 691.89 681.33 13.68 o 2 5 0 155.03 163.15 2.97 o 3 5 0 692.78 731.14 11.56 o 4 5 0 235.61 245.16 3.72 o 5 5 0 267.42 284.03 14.76 o 6 5 0 159.54 153.64 6.43 o -8 6 0 104.95 99.03 5.59 o -7 6 0 779.30 760.11 27.37 o -6 6 0 21.54 29.24 2.89 o -5 6 0 661.75 702.35 49.72 o -4 6 0 144.33 140.68 5.56 o -3 6 0 7.79 9.25 1.17 o -2 6 0 563.36 586.36 16.92 o -1 6 0 59.18 55.52 3.16 o 0 6 0 220.36 224.53 6.54 o 1 6 0 1177.89 1149.45 58.50 o 2 6 0 159.59 165.52 3.14 o 3 6 0 263.15 256.29 4.33 o 4 6 0 883.70 864.82 18.35 o 5 6 0 106.26 104.23 3.00 o -8 7 0 291.01 289.17 28.27 o -7 7 0 92.56 102.38 3.25 o -6 7 0 118.95 125.29 3.58 o -5 7 0 758.10 767.75 10.03 o -4 7 0 32.60 36.35 1.94 o -3 7 0 750.38 635.05 59.26 o -2 7 0 1.35 0.76 1.77 o -1 7 0 122.60 118.57 4.06 o 0 7 0 85.48 92.97 4.19 o 1 7 0 413.88 392.90 20.11 o 2 7 0 876.71 844.76 47.13 o 3 7 0 190.28 174.71 6.21 o 4 7 0 279.46 257.61 4.16 o 5 7 0 585.78 534.80 23.57 o -7 8 0 0.78 -0.26 2.19 o -6 8 0 269.43 279.14 5.79 o -5 8 0 83.14 74.06 3.34 o -4 8 0 1470.37 1348.39 86.78 o -3 8 0 1673.02 1640.81 21.61 o -2 8 0 497.36 554.97 10.17 o -1 8 0 162.03 163.81 4.75 o 0 8 0 1161.05 1091.67 20.12 o 1 8 0 354.15 334.76 7.76 o 2 8 0 86.78 83.89 5.88 o 3 8 0 40.40 36.01 2.40 o 4 8 0 8.11 7.12 2.05 o -7 9 0 109.95 118.93 4.85 o -6 9 0 7.42 10.50 2.01 o -5 9 0 4.99 4.06 2.13 o -4 9 0 135.38 122.14 3.99 o -3 9 0 9.50 6.08 2.95 o -2 9 0 540.37 509.65 10.04 o -1 9 0 1495.54 1482.64 69.80 o 0 9 0 278.76 258.93 7.35 o 1 9 0 741.93 698.21 13.50 o 2 9 0 6.50 7.62 2.32 o 3 9 0 451.97 441.22 44.08 o -7 10 0 5.14 4.68 1.81 o -6 10 0 0.42 0.94 2.22 o -5 10 0 2.83 3.31 3.13 o -4 10 0 38.48 35.87 3.47 o -3 10 0 141.25 142.27 4.12 o -2 10 0 428.78 422.58 9.32 o -1 10 0 463.57 504.48 46.70 o 0 10 0 647.53 717.78 14.77 o 1 10 0 53.67 51.52 4.30 o 2 10 0 269.33 243.57 6.90 o 3 10 0 268.80 260.41 7.11 o -6 11 0 507.01 415.88 7.58 o -5 11 0 23.51 22.74 3.60 o -4 11 0 227.87 229.30 5.16 o -3 11 0 9.27 12.04 3.66 o -2 11 0 197.95 216.58 5.73 o -1 11 0 20.12 27.14 3.99 o 0 11 0 173.95 182.43 11.21 o 1 11 0 15.40 21.49 4.54 o 2 11 0 166.44 171.41 6.30 o -5 12 0 0.41 1.62 2.92 o -4 12 0 709.38 726.38 12.49 o -3 12 0 754.48 747.04 14.22 o -2 12 0 209.23 224.03 6.92 o -1 12 0 326.67 413.15 47.47 o 0 12 0 21.41 22.98 3.94 o -3 13 0 85.92 96.80 5.01 o -2 13 0 115.78 122.35 5.43 o 1 -13 1 58.37 65.62 5.24 o 2 -13 1 27.63 45.69 4.38 o 3 -13 1 54.52 51.50 4.39 o 4 -13 1 263.69 273.90 7.05 o -1 -12 1 109.64 137.50 7.22 o 0 -12 1 122.80 152.03 22.04 o 1 -12 1 235.21 269.78 9.30 o 2 -12 1 66.13 72.50 4.25 o 3 -12 1 55.67 57.21 4.21 o 4 -12 1 200.93 203.80 5.29 o 5 -12 1 100.07 87.30 3.75 o -2 -11 1 34.98 33.57 4.85 o -1 -11 1 541.16 619.17 13.36 o 0 -11 1 22.81 30.40 5.04 o 1 -11 1 688.71 779.97 104.53 o 2 -11 1 32.35 26.01 3.57 o 3 -11 1 530.51 555.69 10.73 o 4 -11 1 15.89 19.53 2.71 o 5 -11 1 353.38 284.83 6.24 o 6 -11 1 29.15 21.86 3.71 o -3 -10 1 154.58 150.85 8.96 o -2 -10 1 89.43 89.45 7.12 o -1 -10 1 127.90 147.69 5.78 o 0 -10 1 35.43 35.60 4.96 o 1 -10 1 0.21 1.30 3.46 o 2 -10 1 762.67 847.14 16.13 o 3 -10 1 1.63 1.78 3.52 o 4 -10 1 328.61 316.88 6.52 o 5 -10 1 60.21 55.04 3.58 o 6 -10 1 0.07 1.38 3.10 o 7 -10 1 309.62 308.90 10.52 o -4 -9 1 27.85 29.71 2.67 o -3 -9 1 0.25 1.81 2.46 o -2 -9 1 0.04 3.12 1.92 o -1 -9 1 352.06 360.84 6.23 o 0 -9 1 93.04 100.35 4.93 o 1 -9 1 0.12 2.21 2.77 o 2 -9 1 47.65 56.27 3.50 o 3 -9 1 49.15 52.59 3.24 o 4 -9 1 66.99 56.12 2.69 o 5 -9 1 15.29 13.42 2.14 o 6 -9 1 264.27 280.70 11.12 o 7 -9 1 521.57 586.54 20.31 o -4 -8 1 94.00 83.76 2.83 o -3 -8 1 228.97 207.51 8.48 o -2 -8 1 1883.69 1778.87 84.53 o -1 -8 1 20.27 23.14 2.15 o 0 -8 1 958.04 891.49 16.81 o 1 -8 1 27.10 28.77 3.15 o 2 -8 1 304.78 326.45 6.86 o 3 -8 1 307.54 303.70 5.72 o 4 -8 1 893.33 728.10 10.21 o 5 -8 1 0.55 2.08 1.48 o 6 -8 1 11.70 14.51 2.08 o 7 -8 1 82.92 92.30 2.87 o -5 -7 1 13.30 12.88 3.26 o -4 -7 1 91.60 87.79 2.64 o -3 -7 1 1586.89 1434.03 45.44 o -2 -7 1 1836.83 1703.02 52.68 o -1 -7 1 762.42 715.75 9.43 o 0 -7 1 590.27 539.94 55.48 o 1 -7 1 2.37 2.61 2.34 o 2 -7 1 19.85 15.72 2.12 o 3 -7 1 434.89 371.77 6.26 o 4 -7 1 1353.12 1303.06 52.22 o 5 -7 1 345.47 358.02 10.16 o 6 -7 1 379.39 429.90 5.21 o 7 -7 1 97.47 110.83 3.64 o 8 -7 1 118.51 128.32 8.62 o -6 -6 1 28.41 33.44 4.33 o -5 -6 1 59.20 58.79 2.12 o -4 -6 1 142.18 128.08 2.75 o -3 -6 1 225.74 222.07 8.76 o -2 -6 1 69.14 62.35 2.23 o -1 -6 1 72.64 76.77 2.62 o 0 -6 1 1925.26 1816.45 34.07 o 1 -6 1 1274.18 1440.52 76.65 o 2 -6 1 8874.27 9244.99 109.97 o 3 -6 1 210.59 204.45 9.48 o 4 -6 1 1546.22 1520.06 49.67 o 5 -6 1 221.97 224.26 11.19 o 6 -6 1 63.69 66.65 2.27 o 7 -6 1 108.97 108.20 2.66 o 8 -6 1 127.06 123.43 3.92 o -6 -5 1 34.48 31.85 2.87 o -5 -5 1 404.38 404.19 13.01 o -4 -5 1 141.17 145.61 3.43 o -3 -5 1 1233.49 1191.65 24.85 o -2 -5 1 29.61 37.37 2.52 o -1 -5 1 255.99 221.16 3.92 o 0 -5 1 476.26 454.59 8.26 o 2 -5 1 46.30 33.52 2.53 o 3 -5 1 651.90 662.98 19.32 o 4 -5 1 616.18 632.90 46.01 o 5 -5 1 157.90 167.52 10.03 o 6 -5 1 809.45 790.04 33.68 o 7 -5 1 592.12 555.43 22.72 o 8 -5 1 169.35 158.20 3.14 o -6 -4 1 11.92 15.57 2.30 o -5 -4 1 894.35 980.92 9.36 o -4 -4 1 569.40 603.29 6.28 o -3 -4 1 1737.66 2014.06 77.30 o -2 -4 1 1400.38 1600.53 49.41 o -1 -4 1 895.97 880.53 33.99 o 0 -4 1 19.89 57.33 32.51 o 1 -4 1 8151.98 8581.08 122.68 o 2 -4 1 1187.15 1096.09 48.90 o 3 -4 1 3155.05 3189.53 89.73 o 4 -4 1 940.84 939.00 34.83 o 5 -4 1 69.97 73.34 2.59 o 6 -4 1 238.68 200.14 2.99 o 7 -4 1 149.80 129.41 2.88 o 8 -4 1 294.01 263.84 13.21 o -7 -3 1 55.59 55.56 2.81 o -6 -3 1 77.39 86.72 2.47 o -5 -3 1 139.29 152.39 9.35 o -4 -3 1 299.63 354.84 11.63 o -3 -3 1 3918.29 4797.54 104.36 o -2 -3 1 3541.32 4040.01 59.43 o -1 -3 1 6569.07 7194.16 168.37 o 0 -3 1 8453.94 9591.20 238.05 o 1 -3 1 6476.13 5885.57 78.09 o 2 -3 1 1521.64 1501.88 11.58 o 3 -3 1 714.72 810.85 25.16 o 4 -3 1 387.28 418.57 13.77 o 5 -3 1 103.79 103.48 2.87 o 6 -3 1 697.05 616.69 16.98 o 7 -3 1 7.45 8.17 1.51 o 8 -3 1 3.45 3.91 1.78 o -7 -2 1 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266.57 9.50 o -3 0 1 3518.21 3983.11 99.59 o -2 0 1 995.98 1072.52 24.29 o 1 0 1 101.94 98.57 3.50 o 2 0 1 963.62 1035.96 46.50 o 3 0 1 68.12 76.19 2.72 o 4 0 1 304.60 332.86 25.73 o 5 0 1 38.26 45.39 4.51 o 6 0 1 475.74 500.17 30.19 o 7 0 1 117.59 128.52 5.02 o -8 1 1 44.14 44.73 2.86 o -7 1 1 286.14 277.92 4.44 o -6 1 1 693.11 716.47 17.55 o -5 1 1 79.37 76.60 7.66 o -4 1 1 137.16 125.55 9.25 o -3 1 1 3634.05 4201.41 88.85 o -2 1 1 44.96 44.56 1.96 o -1 1 1 568.88 498.70 9.25 o 1 1 1 2840.10 2864.14 45.26 o 2 1 1 1623.33 1802.00 36.80 o 3 1 1 18.01 10.04 2.54 o 4 1 1 171.53 186.78 14.06 o 5 1 1 1485.04 1679.35 197.73 o 6 1 1 242.18 276.43 26.91 o 7 1 1 245.47 249.44 4.33 o -8 2 1 102.30 111.24 9.97 o -7 2 1 327.06 298.18 15.55 o -6 2 1 100.97 102.66 2.54 o -5 2 1 7.75 7.18 1.89 o -4 2 1 6.41 3.42 2.51 o -3 2 1 20.84 16.62 1.39 o -2 2 1 1713.58 1767.52 38.39 o -1 2 1 1332.63 1138.34 17.51 o 1 2 1 414.78 411.40 33.76 o 2 2 1 188.57 206.62 3.59 o 3 2 1 0.04 2.30 1.63 o 4 2 1 175.57 180.65 14.39 o 5 2 1 1093.47 1198.62 107.16 o 6 2 1 368.08 397.67 12.70 o 7 2 1 245.92 282.05 20.98 o -8 3 1 460.38 412.00 28.35 o -7 3 1 87.12 78.12 1.96 o -6 3 1 371.98 349.87 9.91 o -5 3 1 9.10 11.30 1.57 o -4 3 1 76.79 92.33 3.71 o -3 3 1 13.24 25.32 1.40 o -2 3 1 186.72 186.62 2.89 o -1 3 1 53.69 53.17 1.83 o 0 3 1 970.57 988.29 19.38 o 1 3 1 1943.71 2061.95 36.72 o 2 3 1 952.03 1118.39 57.35 o 3 3 1 1977.84 2159.33 197.08 o 4 3 1 795.72 862.83 70.43 o 5 3 1 674.37 779.67 53.10 o 6 3 1 158.96 172.00 13.68 o 7 3 1 115.95 129.79 7.68 o -8 4 1 17.27 20.10 1.69 o -7 4 1 33.39 30.97 1.50 o -6 4 1 2.24 72.09 36.54 o -5 4 1 262.66 263.74 7.11 o -4 4 1 401.27 359.66 14.72 o -3 4 1 266.23 265.22 4.28 o -2 4 1 1.30 4.22 0.85 o -1 4 1 88.18 87.36 4.43 o 0 4 1 702.17 680.80 13.25 o 1 4 1 2152.94 2346.89 77.24 o 2 4 1 1368.60 1459.25 68.48 o 3 4 1 14.01 17.77 1.59 o 4 4 1 1409.99 1439.35 90.33 o 5 4 1 645.83 636.66 32.00 o 6 4 1 14.47 18.62 3.26 o -8 5 1 221.41 205.39 7.92 o -7 5 1 156.98 145.18 4.79 o -6 5 1 1597.09 1470.35 57.66 o -5 5 1 56.91 58.10 5.13 o -4 5 1 3644.09 3559.15 147.77 o -3 5 1 274.50 272.50 14.77 o -2 5 1 330.98 311.44 14.01 o -1 5 1 145.53 166.73 8.43 o 0 5 1 192.83 196.60 5.76 o 1 5 1 787.36 796.71 37.67 o 2 5 1 75.21 75.98 4.27 o 3 5 1 273.37 278.15 9.88 o 4 5 1 192.15 189.40 3.21 o 5 5 1 55.31 55.52 2.35 o 6 5 1 253.90 302.20 27.35 o -8 6 1 10.03 6.81 1.62 o -7 6 1 0.31 0.61 1.64 o -6 6 1 16.36 20.79 1.62 o -5 6 1 966.32 980.67 29.48 o -4 6 1 2975.89 2862.21 55.22 o -3 6 1 46.58 52.16 2.99 o -2 6 1 2611.80 2343.75 59.05 o -1 6 1 1004.10 861.74 12.04 o 0 6 1 3388.51 3331.49 51.17 o 1 6 1 3808.08 3702.18 53.70 o 2 6 1 0.59 3.34 1.80 o 3 6 1 469.34 432.73 5.61 o 4 6 1 99.77 85.65 2.62 o 5 6 1 3.26 6.33 2.11 o -8 7 1 0.42 3.50 2.18 o -7 7 1 40.79 38.13 2.14 o -6 7 1 33.56 30.15 1.90 o -5 7 1 221.99 223.90 3.53 o -4 7 1 28.85 27.95 1.67 o -3 7 1 88.59 86.08 8.05 o -2 7 1 85.65 89.63 2.61 o -1 7 1 1125.30 1093.39 35.66 o 0 7 1 306.54 303.15 7.39 o 1 7 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