#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210269.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_2210269_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' _publ_section_title ; 1-(4-Chlorophenyl)-3-(2,6-dichlorobenzoyl)thiourea ; _journal_coeditor_code HG2088 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3859 _journal_page_last o3861 _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 79.102 _cell_angle_beta 76.787 _cell_angle_gamma 81.645 _cell_length_a 7.1485 _cell_length_b 8.8020 _cell_length_c 12.8530 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8241 _[local]_cod_data_source_file hg2088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rauf16 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.27 _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 2 0 0 505.03 453.08 6.00 o 3 0 0 1197.04 1044.06 8.81 o 4 0 0 363.56 404.43 4.32 o 5 0 0 15.57 16.24 1.23 o 6 0 0 1.46 2.22 1.00 o 7 0 0 207.31 195.14 5.95 o 8 0 0 9.06 13.22 1.47 o -8 1 0 234.75 201.81 7.38 o -7 1 0 132.35 135.53 2.32 o -6 1 0 330.72 332.23 3.35 o -5 1 0 1.18 2.46 1.47 o -4 1 0 359.17 364.34 4.26 o -3 1 0 1201.13 1151.69 9.43 o -2 1 0 63.96 41.87 1.59 o -1 1 0 1472.74 1312.30 14.34 o 1 1 0 43.38 41.07 1.62 o 2 1 0 1813.21 1725.51 57.97 o 3 1 0 403.83 362.17 9.00 o 4 1 0 326.68 308.07 3.18 o 5 1 0 3.19 6.41 1.01 o 6 1 0 624.56 630.90 10.66 o 7 1 0 0.53 2.99 2.18 o 8 1 0 121.17 112.40 3.87 o -8 2 0 0.03 -0.54 1.11 o -7 2 0 45.87 42.33 2.29 o -6 2 0 7.81 8.98 1.47 o -5 2 0 15.62 16.80 1.20 o -4 2 0 1415.83 1523.33 22.55 o -3 2 0 10.92 21.32 1.76 o -2 2 0 1012.06 905.81 16.74 o -1 2 0 2199.75 2062.38 27.01 o 0 2 0 4749.33 4604.26 24.51 o 1 2 0 4962.61 5114.53 118.54 o 2 2 0 7181.78 7758.86 81.54 o 3 2 0 3475.51 3827.31 35.69 o 4 2 0 2.10 3.03 0.95 o 5 2 0 136.19 133.91 7.31 o 6 2 0 160.88 181.62 2.42 o 7 2 0 67.57 73.67 2.42 o 8 2 0 62.79 52.86 2.42 o -7 3 0 16.57 17.81 3.12 o -6 3 0 2.37 4.82 2.69 o -5 3 0 1319.99 1312.37 46.08 o -4 3 0 0.95 0.84 0.95 o -3 3 0 28.85 30.80 1.10 o -2 3 0 402.85 437.38 6.22 o -1 3 0 20.92 27.24 0.89 o 0 3 0 3731.12 3618.57 37.14 o 1 3 0 42.29 38.34 1.71 o 2 3 0 358.98 349.20 8.20 o 3 3 0 2230.23 2336.20 36.50 o 4 3 0 2.25 0.86 1.30 o 5 3 0 0.58 2.58 1.60 o 6 3 0 388.41 390.39 4.38 o 7 3 0 22.16 17.23 1.51 o 8 3 0 101.25 93.23 1.88 o -7 4 0 45.67 44.89 2.53 o -6 4 0 62.33 59.35 3.15 o -5 4 0 375.70 361.03 3.38 o -4 4 0 68.87 61.26 2.16 o -3 4 0 590.44 589.02 4.54 o -2 4 0 996.49 1026.38 20.33 o -1 4 0 1079.89 1135.96 11.28 o 0 4 0 137.85 113.16 1.74 o 1 4 0 1.69 1.64 0.63 o 2 4 0 2.59 4.07 1.28 o 3 4 0 803.29 848.64 24.56 o 4 4 0 147.81 140.77 6.70 o 5 4 0 120.56 127.53 2.86 o 6 4 0 145.81 143.48 2.86 o 7 4 0 5.84 5.13 1.27 o 8 4 0 21.21 19.77 1.49 o -6 5 0 191.12 184.50 2.18 o -5 5 0 247.81 245.78 4.34 o -4 5 0 29.56 26.37 1.57 o -3 5 0 11.21 14.09 1.11 o -2 5 0 694.20 711.19 12.96 o -1 5 0 892.64 862.08 18.49 o 0 5 0 45.06 67.27 1.97 o 1 5 0 1050.35 1017.61 7.56 o 2 5 0 20.28 21.36 0.90 o 3 5 0 271.42 246.91 3.87 o 4 5 0 2303.41 2302.59 65.00 o 5 5 0 60.52 55.37 2.04 o 6 5 0 4.15 6.99 1.23 o 7 5 0 6.26 5.85 1.16 o -6 6 0 20.66 20.56 1.12 o -5 6 0 337.34 351.81 8.85 o -4 6 0 145.40 133.38 4.23 o -3 6 0 0.73 17.78 9.70 o -2 6 0 1321.49 1319.36 23.85 o -1 6 0 0.26 1.10 0.76 o 0 6 0 0.26 11.18 1.16 o 1 6 0 224.67 226.96 2.18 o 2 6 0 573.68 559.98 5.63 o 3 6 0 0.12 1.38 0.83 o 4 6 0 78.30 72.54 3.17 o 5 6 0 137.47 135.08 3.18 o 6 6 0 61.63 59.99 2.24 o 7 6 0 75.76 75.60 3.92 o -5 7 0 0.10 0.34 0.98 o -4 7 0 16.55 17.60 1.17 o -3 7 0 1.35 2.86 0.96 o -2 7 0 336.17 315.55 9.01 o -1 7 0 0.07 1.41 1.22 o 0 7 0 457.05 497.17 4.78 o 1 7 0 711.35 716.15 40.69 o 2 7 0 11.25 10.16 1.11 o 3 7 0 484.72 468.83 11.29 o 4 7 0 18.39 19.95 0.82 o 5 7 0 0.22 3.39 1.16 o 6 7 0 193.41 178.02 3.71 o -4 8 0 173.83 170.15 2.81 o -3 8 0 2.84 4.24 1.51 o -2 8 0 0.85 1.92 1.12 o -1 8 0 358.24 348.85 4.02 o 0 8 0 78.21 79.53 4.27 o 1 8 0 263.54 271.29 3.19 o 2 8 0 191.05 188.18 3.00 o 3 8 0 131.77 135.17 2.70 o 4 8 0 210.12 194.96 3.31 o 5 8 0 80.71 73.42 2.98 o 6 8 0 2.44 3.31 1.25 o -3 9 0 76.17 77.68 2.58 o -2 9 0 90.41 89.02 2.07 o -1 9 0 34.38 28.39 1.80 o 0 9 0 18.51 23.11 2.51 o 1 9 0 97.15 95.98 3.90 o 2 9 0 58.69 56.82 2.86 o 3 9 0 4.74 5.42 1.09 o 4 9 0 33.40 28.57 2.16 o 5 9 0 30.55 28.02 1.26 o -1 10 0 3.78 5.77 1.24 o 0 10 0 73.06 67.53 4.11 o 1 10 0 10.24 13.23 1.50 o 2 10 0 96.91 88.75 5.16 o 3 10 0 8.60 8.23 1.44 o -2 -10 1 18.50 15.50 1.29 o -1 -10 1 49.39 50.70 4.30 o 0 -10 1 6.15 7.60 2.06 o 1 -10 1 2.07 1.23 1.16 o -4 -9 1 42.69 41.58 1.57 o -3 -9 1 226.20 212.19 11.66 o -2 -9 1 71.50 71.78 1.71 o -1 -9 1 91.47 90.54 2.88 o 0 -9 1 849.81 843.87 6.94 o 1 -9 1 9.16 9.71 1.93 o 2 -9 1 189.64 201.41 3.29 o 3 -9 1 15.79 21.03 2.11 o -5 -8 1 8.07 9.07 0.86 o -4 -8 1 208.63 195.39 8.43 o -3 -8 1 105.12 107.94 2.21 o -2 -8 1 83.43 84.01 4.92 o -1 -8 1 106.34 111.11 1.63 o 0 -8 1 0.47 0.99 1.25 o 1 -8 1 12.98 15.48 1.35 o 2 -8 1 0.37 1.15 0.86 o 3 -8 1 213.72 208.55 3.42 o 4 -8 1 5.24 4.99 1.19 o -6 -7 1 5.35 4.87 1.16 o -5 -7 1 53.93 47.52 2.07 o -4 -7 1 17.41 17.74 0.92 o -3 -7 1 16.48 15.94 1.03 o -2 -7 1 517.14 517.36 31.16 o -1 -7 1 548.82 548.01 5.02 o 0 -7 1 32.87 30.05 1.43 o 1 -7 1 159.59 154.40 5.29 o 2 -7 1 646.81 625.11 12.64 o 3 -7 1 115.46 113.81 1.69 o 4 -7 1 1.79 3.40 0.88 o 5 -7 1 0.75 5.83 1.43 o -7 -6 1 0.17 0.70 1.19 o -6 -6 1 289.31 284.56 9.17 o -5 -6 1 55.31 56.49 1.09 o -4 -6 1 116.41 120.76 3.81 o -3 -6 1 540.14 548.56 6.39 o -2 -6 1 6.24 8.10 1.92 o -1 -6 1 21.01 26.49 1.29 o 0 -6 1 628.86 652.79 26.49 o 1 -6 1 381.76 375.82 5.16 o 2 -6 1 39.97 34.25 1.37 o 3 -6 1 193.32 188.22 7.22 o 4 -6 1 522.71 506.01 24.30 o 5 -6 1 214.50 222.03 7.08 o 6 -6 1 97.47 91.61 4.80 o -7 -5 1 105.71 107.66 4.46 o -6 -5 1 4.52 6.14 1.03 o -5 -5 1 35.38 36.44 1.00 o -4 -5 1 239.52 232.90 3.78 o -3 -5 1 200.87 196.60 5.60 o -2 -5 1 333.87 357.28 6.96 o -1 -5 1 101.00 124.47 2.45 o 0 -5 1 1457.24 1408.27 22.41 o 1 -5 1 5.67 7.38 0.71 o 2 -5 1 198.86 200.26 3.47 o 3 -5 1 74.31 70.43 1.56 o 4 -5 1 0.04 1.43 1.05 o 5 -5 1 170.22 162.99 6.36 o 6 -5 1 51.66 50.20 1.66 o -7 -4 1 39.51 39.68 1.17 o -6 -4 1 311.28 313.47 8.65 o -5 -4 1 56.07 59.22 1.28 o -4 -4 1 646.17 637.10 25.25 o -3 -4 1 74.29 72.47 2.12 o -2 -4 1 442.90 417.57 5.96 o -1 -4 1 41.40 39.10 1.29 o 0 -4 1 2.45 2.40 0.70 o 1 -4 1 1011.45 904.00 20.01 o 2 -4 1 448.85 413.88 15.84 o 3 -4 1 333.25 342.94 10.80 o 4 -4 1 871.35 880.62 42.60 o 5 -4 1 193.40 199.70 2.44 o 6 -4 1 87.91 94.65 2.96 o 7 -4 1 0.69 2.19 1.93 o -8 -3 1 11.54 11.78 1.36 o -7 -3 1 32.31 34.70 1.67 o -6 -3 1 0.00 1.55 0.67 o -5 -3 1 1769.40 1814.20 100.20 o -4 -3 1 1315.39 1303.90 47.58 o -3 -3 1 50.77 49.57 1.48 o -2 -3 1 888.31 800.28 28.77 o -1 -3 1 788.54 777.71 10.38 o 0 -3 1 1151.46 1073.40 20.13 o 1 -3 1 1251.07 1206.33 15.92 o 2 -3 1 1789.32 1826.58 16.36 o 3 -3 1 132.20 136.26 2.04 o 4 -3 1 95.17 92.16 1.64 o 5 -3 1 27.22 27.38 1.84 o 6 -3 1 2.43 5.66 1.24 o 7 -3 1 109.79 102.96 2.51 o -8 -2 1 116.07 115.07 5.74 o -7 -2 1 8.65 10.29 1.14 o -6 -2 1 81.38 76.26 1.99 o -5 -2 1 43.37 45.94 1.97 o -4 -2 1 152.08 162.13 2.88 o -3 -2 1 625.03 617.11 7.87 o -2 -2 1 2243.00 2167.91 23.35 o -1 -2 1 138.06 125.19 1.87 o 0 -2 1 3097.74 2992.11 73.29 o 1 -2 1 3765.76 3876.49 83.34 o 2 -2 1 1750.01 1786.67 34.26 o 3 -2 1 799.44 734.76 12.35 o 4 -2 1 7.92 4.26 0.91 o 5 -2 1 27.95 33.17 1.33 o 6 -2 1 487.67 464.98 31.95 o 7 -2 1 348.10 323.15 4.32 o 8 -2 1 130.33 112.38 2.04 o -8 -1 1 1.07 1.71 1.37 o -7 -1 1 321.28 347.37 4.89 o -6 -1 1 329.73 333.08 12.95 o -5 -1 1 288.14 290.19 17.37 o -4 -1 1 971.64 941.04 11.10 o -3 -1 1 1959.79 2025.49 19.35 o -2 -1 1 864.58 815.78 11.62 o -1 -1 1 9294.12 9345.90 168.46 o 1 -1 1 32.90 31.49 6.70 o 2 -1 1 0.30 16.67 12.72 o 3 -1 1 122.75 132.95 2.74 o 4 -1 1 4249.35 4734.53 27.25 o 5 -1 1 29.39 30.24 1.73 o 6 -1 1 6.94 8.98 1.72 o 7 -1 1 256.70 288.52 6.22 o 8 -1 1 94.52 95.73 2.23 o -8 0 1 68.01 64.91 6.56 o -7 0 1 24.43 25.24 1.49 o -6 0 1 362.82 398.87 12.55 o -5 0 1 24.19 25.57 1.35 o -4 0 1 1635.41 1584.51 105.25 o -2 0 1 33.69 34.18 2.79 o -1 0 1 496.97 431.84 6.98 o 2 0 1 280.62 271.95 15.01 o 3 0 1 2056.91 2186.16 15.49 o 4 0 1 31.22 54.56 1.84 o 5 0 1 9.28 10.54 1.13 o 6 0 1 19.42 17.63 1.33 o 7 0 1 8.36 10.80 1.26 o 8 0 1 3.15 1.21 1.12 o -8 1 1 18.75 21.31 2.92 o -7 1 1 217.36 225.05 8.96 o -6 1 1 40.89 39.11 1.68 o -5 1 1 371.28 333.73 11.61 o -4 1 1 4.83 8.43 0.99 o -3 1 1 88.85 84.34 3.45 o -2 1 1 1920.41 1770.31 20.82 o -1 1 1 3643.40 3451.81 31.28 o 2 1 1 4214.76 4465.72 120.60 o 3 1 1 1673.86 1773.50 13.74 o 4 1 1 50.50 47.01 1.85 o 5 1 1 1159.78 1196.59 59.98 o 6 1 1 789.13 806.57 22.40 o 7 1 1 143.27 140.74 2.22 o 8 1 1 0.05 1.80 1.56 o -7 2 1 100.36 110.29 5.42 o -6 2 1 0.03 -0.68 1.40 o -5 2 1 85.28 80.65 6.42 o -4 2 1 1084.85 1034.10 12.37 o -3 2 1 309.62 312.55 5.41 o -2 2 1 10.90 15.22 1.27 o 0 2 1 351.08 267.82 3.84 o 1 2 1 469.88 424.00 7.33 o 2 2 1 167.35 152.18 3.13 o 3 2 1 738.28 830.22 6.26 o 4 2 1 631.45 748.76 5.51 o 5 2 1 119.19 122.55 1.81 o 6 2 1 274.66 272.84 2.89 o 7 2 1 95.21 103.49 2.14 o 8 2 1 9.47 10.98 1.25 o -7 3 1 44.49 43.62 1.76 o -6 3 1 33.90 29.71 1.27 o -5 3 1 208.38 213.16 2.59 o -4 3 1 193.12 196.48 3.95 o -3 3 1 282.22 272.21 4.44 o -2 3 1 5.15 4.86 0.67 o -1 3 1 2984.70 3092.04 84.47 o 0 3 1 2583.78 2558.98 53.41 o 1 3 1 244.32 258.12 6.90 o 2 3 1 276.51 267.07 5.70 o 3 3 1 7.73 8.98 0.63 o 4 3 1 486.57 502.09 10.79 o 5 3 1 250.56 263.51 7.24 o 6 3 1 74.71 88.75 3.94 o 7 3 1 563.50 546.70 12.43 o 8 3 1 14.78 12.02 2.10 o -7 4 1 11.72 12.64 1.51 o -6 4 1 192.91 210.90 5.26 o -5 4 1 7.87 6.34 0.78 o -4 4 1 314.63 317.10 6.57 o -3 4 1 793.67 748.70 13.92 o -2 4 1 2361.70 2361.67 68.58 o -1 4 1 915.43 943.74 20.24 o 0 4 1 2998.04 3168.67 107.44 o 1 4 1 506.80 444.37 3.06 o 2 4 1 328.59 309.84 27.19 o 3 4 1 0.02 2.88 1.49 o 4 4 1 24.34 18.25 1.22 o 5 4 1 644.77 666.31 20.49 o 6 4 1 14.64 20.47 1.95 o 7 4 1 29.21 28.50 1.94 o 8 4 1 484.00 511.60 5.55 o -6 5 1 141.83 130.85 1.67 o -5 5 1 50.77 49.58 1.14 o -4 5 1 119.95 124.28 1.57 o -3 5 1 511.30 504.07 9.83 o -2 5 1 43.60 41.84 1.27 o -1 5 1 1178.10 1078.40 26.55 o 0 5 1 738.36 776.45 33.62 o 1 5 1 97.89 102.82 1.68 o 2 5 1 3064.40 3095.06 74.81 o 3 5 1 146.17 157.39 2.45 o 4 5 1 464.96 461.52 16.99 o 5 5 1 23.96 24.20 1.86 o 6 5 1 89.52 82.45 2.23 o 7 5 1 24.86 30.05 5.59 o -6 6 1 237.53 213.43 4.66 o -5 6 1 18.89 18.58 1.32 o -4 6 1 81.15 90.14 2.20 o -3 6 1 201.80 199.77 4.22 o -2 6 1 247.12 236.97 9.20 o -1 6 1 41.67 46.13 2.38 o 0 6 1 75.05 81.84 1.33 o 1 6 1 89.26 117.03 7.39 o 2 6 1 61.26 64.10 1.27 o 3 6 1 10.74 11.06 0.80 o 4 6 1 248.21 245.18 3.96 o 5 6 1 148.62 146.27 7.21 o 6 6 1 38.68 42.78 1.57 o 7 6 1 337.02 302.68 32.58 o -5 7 1 0.80 1.95 1.34 o -4 7 1 7.63 8.12 1.53 o -3 7 1 60.69 62.65 2.38 o -2 7 1 4.58 5.89 1.04 o -1 7 1 578.15 566.06 15.78 o 0 7 1 2236.66 2247.88 53.24 o 1 7 1 169.98 170.98 2.04 o 2 7 1 0.15 -0.13 1.39 o 3 7 1 1593.81 1637.71 24.25 o 4 7 1 7.26 6.80 0.82 o 5 7 1 35.57 34.62 1.32 o 6 7 1 6.55 6.85 1.16 o 7 7 1 0.61 1.83 1.45 o -4 8 1 106.63 103.72 3.69 o -3 8 1 259.20 245.12 6.18 o -2 8 1 79.51 91.10 2.79 o -1 8 1 254.24 269.36 12.97 o 0 8 1 9.72 9.43 1.07 o 1 8 1 42.54 46.02 1.67 o 2 8 1 71.14 73.79 7.55 o 3 8 1 443.48 437.56 3.25 o 4 8 1 1.59 2.09 0.95 o 5 8 1 19.42 17.49 1.02 o 6 8 1 105.20 105.00 1.85 o -3 9 1 137.27 142.15 1.99 o -2 9 1 23.26 21.91 1.02 o -1 9 1 150.16 132.87 1.99 o 0 9 1 33.34 33.20 1.92 o 1 9 1 34.10 33.90 1.31 o 2 9 1 910.54 949.49 18.69 o 3 9 1 5.74 7.30 1.03 o 4 9 1 7.49 6.79 1.25 o 5 9 1 94.70 84.42 2.81 o -1 10 1 2.15 3.54 1.99 o 0 10 1 191.75 190.30 8.88 o 1 10 1 53.52 55.58 2.27 o 2 10 1 1.72 2.32 2.65 o 3 10 1 69.23 68.23 2.55 o -2 -10 2 40.77 44.78 1.85 o -1 -10 2 34.04 32.72 1.65 o 0 -10 2 26.53 24.57 1.30 o -4 -9 2 231.90 219.11 2.64 o -3 -9 2 90.05 90.26 2.65 o -2 -9 2 99.97 96.01 1.90 o -1 -9 2 35.20 37.38 1.33 o 0 -9 2 195.95 196.41 3.25 o 1 -9 2 48.72 55.33 2.31 o 3 -9 2 4.81 5.39 1.43 o -5 -8 2 197.05 186.81 6.87 o -4 -8 2 237.58 230.66 2.15 o -3 -8 2 28.81 27.00 1.10 o -2 -8 2 374.30 358.07 3.52 o -1 -8 2 26.69 25.83 1.43 o 0 -8 2 80.57 87.65 2.03 o 1 -8 2 61.20 60.44 1.56 o 2 -8 2 207.67 200.10 4.66 o 3 -8 2 332.67 313.70 3.40 o 4 -8 2 30.35 31.80 1.85 o -6 -7 2 0.38 1.73 1.14 o -5 -7 2 22.48 23.04 1.03 o -4 -7 2 125.55 116.69 4.49 o -3 -7 2 67.74 67.20 1.91 o -2 -7 2 373.49 369.90 8.43 o -1 -7 2 240.45 242.60 3.08 o 0 -7 2 35.67 41.35 7.66 o 1 -7 2 742.86 769.30 12.31 o 2 -7 2 18.31 15.49 0.88 o 3 -7 2 20.84 18.21 1.05 o 4 -7 2 136.32 131.63 2.21 o 5 -7 2 15.61 19.80 1.83 o -6 -6 2 3.48 3.98 1.07 o -5 -6 2 17.14 19.53 1.32 o -4 -6 2 249.79 254.35 10.15 o -3 -6 2 863.35 834.30 17.88 o -2 -6 2 3.23 3.95 1.01 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