#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181128 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220731.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_2220731_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Bolte, Michael' 'Badshah, Amin' _publ_section_title ; 1-(3-Chlorobenzoyl)-3-(2,3-dimethylphenyl)thiourea ; _journal_coeditor_code BV2114 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o240 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.296 _cell_angle_beta 92.623 _cell_angle_gamma 102.579 _cell_length_a 8.1315 _cell_length_b 9.3906 _cell_length_c 10.5310 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8079 _cod_data_source_file bv2114Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rauf39 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.68 _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 2208.95 2044.94 35.08 o 3 0 0 65.81 65.58 1.40 o 4 0 0 1343.95 1276.63 12.40 o 5 0 0 441.84 454.52 4.78 o 6 0 0 206.93 206.79 1.56 o 7 0 0 10.79 9.91 0.61 o 8 0 0 469.72 477.02 6.63 o 9 0 0 9.22 7.23 0.79 o -9 1 0 147.22 159.19 2.47 o -8 1 0 16.39 16.68 1.10 o -7 1 0 22.37 23.39 0.85 o -6 1 0 197.74 195.82 3.04 o -5 1 0 278.54 287.27 4.56 o -4 1 0 79.35 92.99 1.87 o -3 1 0 53.78 46.31 1.18 o -2 1 0 2192.35 1988.79 58.94 o 1 1 0 69.74 47.92 2.67 o 2 1 0 55.34 53.03 1.17 o 3 1 0 28.19 28.78 0.74 o 4 1 0 23.80 32.60 1.42 o 5 1 0 70.25 71.49 1.26 o 6 1 0 182.07 174.19 4.40 o 7 1 0 0.10 0.04 0.59 o 8 1 0 111.79 117.89 4.36 o 9 1 0 55.38 55.79 2.05 o -10 2 0 65.61 77.76 1.35 o -9 2 0 18.79 22.67 0.70 o -8 2 0 23.18 24.28 0.72 o -7 2 0 562.04 582.90 11.84 o -6 2 0 48.63 46.15 1.02 o -5 2 0 851.36 855.82 18.20 o -4 2 0 33.40 33.62 1.15 o -3 2 0 2513.94 2354.54 77.08 o -2 2 0 14323.40 13807.83 398.35 o -1 2 0 96.67 82.66 1.63 o 1 2 0 2965.03 3124.06 17.10 o 2 2 0 149.94 141.08 1.51 o 3 2 0 11.79 25.16 0.83 o 4 2 0 454.40 484.17 6.60 o 5 2 0 149.21 142.36 1.85 o 6 2 0 2178.98 2240.55 43.24 o 7 2 0 866.65 876.50 30.68 o 8 2 0 390.06 380.54 6.09 o 9 2 0 58.96 57.37 1.16 o -10 3 0 8.92 7.54 0.72 o -9 3 0 127.19 128.16 3.63 o -8 3 0 152.28 171.59 3.85 o -7 3 0 0.72 3.05 0.53 o -6 3 0 0.76 1.68 0.49 o -5 3 0 126.95 135.90 6.12 o -4 3 0 826.58 781.88 19.30 o -3 3 0 950.25 915.87 7.78 o -2 3 0 746.94 740.95 12.21 o -1 3 0 387.68 314.44 6.52 o 0 3 0 268.68 244.50 4.20 o 1 3 0 268.95 278.68 9.33 o 2 3 0 351.39 322.34 9.26 o 3 3 0 143.20 160.50 3.95 o 4 3 0 42.11 36.59 0.71 o 5 3 0 225.46 222.55 2.83 o 6 3 0 420.49 427.68 5.96 o 7 3 0 0.43 1.71 0.59 o 8 3 0 9.76 12.87 0.80 o -9 4 0 6.38 8.57 0.64 o -8 4 0 11.24 16.93 0.63 o -7 4 0 234.34 228.35 2.80 o -6 4 0 68.49 71.26 4.20 o -5 4 0 50.12 44.83 0.97 o -4 4 0 297.32 326.89 12.33 o -3 4 0 4.70 4.78 0.52 o -2 4 0 25.37 20.67 0.72 o -1 4 0 797.33 796.63 7.83 o 0 4 0 115.54 109.47 2.42 o 1 4 0 301.09 300.16 4.03 o 2 4 0 106.66 94.42 2.36 o 3 4 0 577.89 557.24 20.04 o 4 4 0 140.30 136.98 2.32 o 5 4 0 478.49 476.85 8.29 o 6 4 0 3.80 4.77 0.66 o 7 4 0 408.38 404.85 4.92 o 8 4 0 54.80 61.30 1.13 o -9 5 0 192.41 176.54 3.33 o -8 5 0 130.42 128.34 2.07 o -7 5 0 266.09 286.83 8.85 o -6 5 0 97.70 105.89 1.32 o -5 5 0 2.27 0.72 0.51 o -4 5 0 129.51 125.27 8.34 o -3 5 0 776.54 712.83 11.78 o -2 5 0 70.41 66.13 2.45 o -1 5 0 135.59 128.56 2.28 o 0 5 0 4.65 3.57 0.95 o 1 5 0 507.93 503.28 31.43 o 2 5 0 5.70 2.48 0.55 o 3 5 0 677.19 656.62 4.82 o 4 5 0 1344.12 1338.22 13.09 o 5 5 0 58.49 55.01 1.40 o 6 5 0 68.35 71.73 2.87 o 7 5 0 12.41 14.30 1.37 o -9 6 0 9.84 9.41 0.62 o -8 6 0 1.64 2.72 0.64 o -7 6 0 43.73 45.36 1.13 o -6 6 0 34.28 36.69 2.07 o -5 6 0 173.58 166.32 14.89 o -4 6 0 37.33 33.48 1.74 o -3 6 0 3.73 4.18 0.61 o -2 6 0 13.57 22.30 1.19 o -1 6 0 9.08 17.81 0.96 o 0 6 0 538.82 534.84 5.24 o 1 6 0 0.50 2.25 1.68 o 2 6 0 22.12 21.88 1.90 o 3 6 0 153.35 157.13 1.92 o 4 6 0 124.83 122.52 1.67 o 5 6 0 84.77 86.45 1.65 o 6 6 0 122.82 136.15 2.42 o 7 6 0 17.90 19.48 1.75 o -9 7 0 44.14 45.46 1.16 o -8 7 0 16.60 21.22 0.78 o -7 7 0 1.62 0.97 0.66 o -6 7 0 1.39 1.87 1.39 o -5 7 0 280.00 284.00 25.31 o -4 7 0 326.89 297.30 20.35 o -3 7 0 415.43 409.44 4.09 o -2 7 0 886.50 915.19 7.51 o -1 7 0 327.58 343.54 3.75 o 0 7 0 140.01 139.74 2.29 o 1 7 0 1039.05 1064.99 13.10 o 2 7 0 85.59 92.35 2.52 o 3 7 0 337.55 322.09 4.62 o 4 7 0 17.42 16.79 1.18 o 5 7 0 99.23 102.47 1.73 o 6 7 0 14.91 15.18 1.34 o -8 8 0 1.30 1.04 0.66 o -7 8 0 2.16 1.79 0.68 o -6 8 0 16.56 14.80 0.97 o -5 8 0 50.60 42.70 8.91 o -4 8 0 1.77 2.56 1.07 o -3 8 0 35.32 36.87 1.38 o -2 8 0 107.99 112.07 1.90 o -1 8 0 1.63 1.58 1.03 o 0 8 0 24.60 24.42 0.93 o 1 8 0 1303.11 1362.87 31.01 o 2 8 0 9.32 8.20 0.74 o 3 8 0 7.49 8.76 0.80 o 4 8 0 30.59 22.63 0.88 o 5 8 0 119.88 131.11 4.24 o -7 9 0 0.04 0.28 0.76 o -6 9 0 298.21 290.64 3.45 o -5 9 0 79.16 90.36 1.94 o -4 9 0 458.03 480.48 4.89 o -3 9 0 6.25 4.79 0.93 o -2 9 0 241.89 255.93 3.15 o -1 9 0 13.22 15.14 1.26 o 0 9 0 5.27 5.28 0.67 o 1 9 0 178.89 179.56 4.91 o 2 9 0 173.26 169.74 4.57 o 3 9 0 26.84 24.59 0.92 o 4 9 0 207.43 197.65 6.33 o -6 10 0 2.02 3.40 1.26 o -5 10 0 4.64 5.39 1.25 o -4 10 0 25.79 25.24 1.14 o -3 10 0 19.94 19.16 1.07 o -2 10 0 105.72 110.87 1.93 o -1 10 0 92.01 87.12 7.89 o 0 10 0 5.16 4.79 0.71 o 1 10 0 21.74 19.16 0.91 o 2 10 0 12.06 11.35 0.89 o 3 10 0 24.39 26.14 1.03 o -5 11 0 0.04 1.17 0.85 o -4 11 0 0.20 0.12 0.88 o -3 11 0 52.45 57.09 1.72 o -2 11 0 83.43 75.62 1.69 o -1 11 0 4.60 5.08 0.72 o 0 11 0 58.18 45.55 1.14 o -1 -11 1 15.25 9.04 0.83 o 0 -11 1 9.27 7.45 1.20 o 1 -11 1 23.96 24.40 1.51 o 2 -11 1 16.45 15.21 0.90 o 3 -11 1 10.82 14.99 1.39 o 4 -11 1 143.94 149.55 2.44 o 5 -11 1 7.09 9.43 1.40 o -3 -10 1 0.01 -0.01 0.69 o -2 -10 1 14.05 10.60 0.81 o -1 -10 1 24.99 23.81 0.85 o 0 -10 1 7.08 7.23 0.82 o 1 -10 1 9.23 9.84 1.26 o 2 -10 1 71.71 71.81 1.77 o 3 -10 1 87.53 86.59 1.96 o 4 -10 1 5.91 6.46 0.94 o 5 -10 1 1.72 1.95 1.26 o 6 -10 1 28.02 30.22 1.54 o -4 -9 1 6.62 6.80 0.89 o -3 -9 1 168.66 171.71 4.84 o -2 -9 1 16.55 19.08 1.08 o -1 -9 1 195.31 186.79 9.63 o 0 -9 1 119.64 113.66 3.09 o 1 -9 1 593.06 557.96 41.47 o 2 -9 1 181.56 191.00 2.67 o 3 -9 1 29.48 36.10 1.45 o 4 -9 1 166.50 171.29 2.55 o 5 -9 1 442.57 460.68 4.89 o 6 -9 1 0.67 4.13 1.35 o 7 -9 1 33.82 32.90 1.46 o -5 -8 1 15.36 12.76 1.52 o -4 -8 1 155.19 154.84 2.47 o -3 -8 1 3.85 3.62 0.90 o -2 -8 1 8.63 7.62 0.72 o -1 -8 1 74.83 81.29 2.69 o 0 -8 1 108.98 106.41 4.12 o 1 -8 1 0.37 -0.52 1.07 o 2 -8 1 7.13 6.44 0.85 o 3 -8 1 13.24 15.11 1.25 o 4 -8 1 0.31 1.28 1.06 o 5 -8 1 66.83 74.30 1.72 o 6 -8 1 4.26 5.23 0.89 o 7 -8 1 4.91 4.87 2.05 o 8 -8 1 52.73 44.14 1.34 o -6 -7 1 116.76 122.61 2.50 o -5 -7 1 314.67 313.21 4.37 o -4 -7 1 340.02 326.59 2.96 o -3 -7 1 166.28 164.30 1.95 o -2 -7 1 1376.98 1423.91 13.64 o -1 -7 1 1374.67 1369.77 29.20 o 0 -7 1 93.06 99.02 5.62 o 1 -7 1 90.69 86.73 1.83 o 2 -7 1 112.10 115.05 2.14 o 3 -7 1 814.67 887.67 7.14 o 4 -7 1 4.44 5.33 0.77 o 5 -7 1 180.09 177.08 2.40 o 6 -7 1 123.26 110.24 4.86 o 7 -7 1 45.61 51.85 1.97 o 8 -7 1 14.16 10.88 0.67 o 9 -7 1 128.10 125.30 2.37 o -7 -6 1 92.71 102.73 2.79 o -6 -6 1 157.73 158.17 4.32 o -5 -6 1 38.83 44.47 1.74 o -4 -6 1 17.77 19.37 1.00 o -3 -6 1 858.92 879.56 5.70 o -2 -6 1 67.51 73.15 3.33 o -1 -6 1 1.14 1.65 0.71 o 0 -6 1 33.65 35.05 2.70 o 1 -6 1 1.45 0.06 0.67 o 2 -6 1 744.37 761.13 6.49 o 3 -6 1 0.02 0.02 0.89 o 4 -6 1 85.19 85.64 5.90 o 5 -6 1 0.58 0.75 1.21 o 6 -6 1 187.24 199.12 9.29 o 7 -6 1 40.89 45.74 0.95 o 8 -6 1 18.72 16.93 0.96 o 9 -6 1 2.36 2.49 0.61 o -7 -5 1 3.71 3.32 0.83 o -6 -5 1 198.13 196.48 6.92 o -5 -5 1 0.95 1.41 0.62 o -4 -5 1 1256.15 1242.06 38.14 o -3 -5 1 425.58 441.75 3.41 o -2 -5 1 1707.29 1801.67 9.75 o -1 -5 1 112.66 121.79 1.84 o 1 -5 1 561.46 550.16 5.59 o 2 -5 1 932.40 965.58 8.08 o 3 -5 1 72.90 45.57 20.34 o 4 -5 1 1524.16 1563.58 76.99 o 5 -5 1 71.88 69.88 1.43 o 6 -5 1 1044.74 1096.29 29.28 o 7 -5 1 14.63 16.94 1.11 o 8 -5 1 132.81 143.26 1.33 o 9 -5 1 64.34 68.44 1.39 o -8 -4 1 15.30 17.01 1.36 o -7 -4 1 51.73 51.68 2.19 o -6 -4 1 636.10 646.97 12.14 o -5 -4 1 1411.31 1463.88 35.91 o -4 -4 1 7.73 9.64 2.37 o -3 -4 1 28.64 18.88 0.60 o -2 -4 1 2.54 4.97 0.67 o -1 -4 1 496.18 457.18 3.93 o 1 -4 1 66.99 53.13 1.54 o 2 -4 1 896.90 898.09 8.01 o 3 -4 1 89.86 72.73 1.19 o 4 -4 1 1005.96 1057.29 18.41 o 5 -4 1 511.49 547.30 7.23 o 6 -4 1 2.75 3.90 0.44 o 7 -4 1 2.77 4.08 0.52 o 8 -4 1 27.14 27.01 0.75 o 9 -4 1 63.69 62.48 0.89 o -8 -3 1 3.61 4.20 0.75 o -7 -3 1 3.78 3.24 0.71 o -6 -3 1 7.05 8.18 0.74 o -5 -3 1 25.33 25.59 1.17 o -4 -3 1 249.42 245.81 6.10 o -3 -3 1 308.82 293.48 2.34 o -2 -3 1 428.51 368.64 5.75 o -1 -3 1 26.32 30.58 1.05 o 1 -3 1 9.07 8.42 0.84 o 2 -3 1 3350.95 3415.90 206.96 o 3 -3 1 116.32 126.34 2.39 o 4 -3 1 3433.69 3538.50 113.51 o 5 -3 1 701.81 746.31 9.03 o 6 -3 1 386.42 387.51 2.92 o 7 -3 1 6.55 6.90 0.46 o 8 -3 1 76.13 82.10 0.99 o 9 -3 1 12.52 13.12 0.74 o -9 -2 1 49.43 50.46 1.58 o -8 -2 1 454.29 447.43 2.76 o -7 -2 1 118.42 124.38 3.07 o -6 -2 1 0.11 -0.14 0.63 o -5 -2 1 124.18 120.00 3.18 o -4 -2 1 654.26 579.26 4.80 o -3 -2 1 35.87 36.64 0.82 o -2 -2 1 343.84 321.16 4.56 o -1 -2 1 46.53 45.29 0.94 o 0 -2 1 9382.36 7098.54 4200.06 o 1 -2 1 264.11 228.82 4.25 o 2 -2 1 9683.66 9388.97 185.62 o 3 -2 1 79.05 75.41 1.12 o 4 -2 1 176.06 172.91 5.14 o 5 -2 1 2.56 3.46 0.39 o 6 -2 1 200.89 210.26 4.79 o 7 -2 1 67.71 75.84 1.40 o 8 -2 1 29.08 30.21 0.73 o 9 -2 1 19.38 19.48 0.75 o -9 -1 1 137.70 133.93 1.45 o -8 -1 1 66.60 64.86 2.29 o -7 -1 1 194.51 203.56 1.67 o -6 -1 1 375.41 397.51 4.33 o -5 -1 1 304.32 303.54 8.93 o -4 -1 1 6.39 9.75 0.82 o -3 -1 1 0.43 0.66 0.42 o -2 -1 1 403.89 398.50 16.19 o -1 -1 1 778.11 713.75 12.49 o 1 -1 1 426.24 368.63 4.68 o 2 -1 1 27.04 24.65 1.01 o 3 -1 1 743.46 681.59 8.22 o 4 -1 1 66.54 63.65 1.56 o 5 -1 1 26.97 23.09 0.82 o 6 -1 1 696.59 735.63 18.13 o 7 -1 1 47.21 47.35 2.39 o 8 -1 1 234.33 245.47 2.65 o 9 -1 1 76.81 73.83 2.11 o -9 0 1 33.49 36.87 2.01 o -8 0 1 2.45 2.47 0.70 o -7 0 1 414.44 424.55 17.00 o -6 0 1 0.08 1.35 0.50 o -5 0 1 1128.79 1105.36 20.36 o -4 0 1 0.96 0.89 0.35 o -3 0 1 5041.03 4830.24 175.26 o -2 0 1 580.11 548.29 9.84 o 2 0 1 2599.18 2558.76 24.24 o 3 0 1 1523.61 1446.84 16.32 o 4 0 1 455.31 461.14 8.21 o 5 0 1 29.59 28.35 0.80 o 6 0 1 1105.25 1143.72 14.01 o 7 0 1 329.95 340.26 3.07 o 8 0 1 324.95 341.19 7.58 o 9 0 1 131.98 118.59 1.48 o -9 1 1 7.94 7.06 0.76 o -8 1 1 23.00 22.98 0.62 o -7 1 1 30.42 36.55 2.12 o -6 1 1 39.29 46.13 0.76 o -5 1 1 5.22 11.53 0.48 o -4 1 1 1156.83 1170.10 8.09 o -3 1 1 159.59 166.22 2.03 o -2 1 1 3913.75 3585.00 22.97 o -1 1 1 8411.09 7359.64 71.28 o 1 1 1 96.03 90.75 3.67 o 2 1 1 8.55 9.80 0.52 o 3 1 1 583.05 556.14 7.41 o 4 1 1 1388.85 1512.00 20.18 o 5 1 1 238.39 247.59 4.87 o 6 1 1 39.29 40.50 0.93 o 7 1 1 67.25 69.81 1.06 o 8 1 1 41.09 40.35 0.99 o 9 1 1 18.20 16.47 0.94 o -10 2 1 123.80 134.85 2.59 o -9 2 1 57.58 56.05 0.96 o -8 2 1 51.76 61.56 0.98 o -7 2 1 302.30 320.78 4.74 o -6 2 1 734.87 791.00 14.23 o -5 2 1 976.12 936.13 31.91 o -4 2 1 0.16 4.80 0.65 o -3 2 1 388.51 316.05 2.85 o -2 2 1 2169.45 1892.13 49.86 o -1 2 1 2993.44 2768.08 101.14 o 0 2 1 279.54 268.49 8.06 o 1 2 1 3779.90 4030.01 167.76 o 2 2 1 135.47 128.17 2.76 o 3 2 1 4028.40 4277.01 60.87 o 4 2 1 11.06 10.16 0.50 o 5 2 1 604.28 620.12 6.07 o 6 2 1 0.22 0.44 0.58 o 7 2 1 263.31 246.47 3.71 o 8 2 1 38.52 38.64 0.96 o 9 2 1 179.68 182.73 2.10 o -10 3 1 0.32 1.35 0.72 o -9 3 1 50.70 48.73 0.94 o -8 3 1 1.47 1.57 0.60 o -7 3 1 148.31 153.48 1.85 o -6 3 1 35.18 32.01 0.81 o -5 3 1 191.00 179.46 2.09 o -4 3 1 704.37 679.82 8.33 o -3 3 1 604.65 549.83 8.58 o -2 3 1 28.09 23.65 0.74 o -1 3 1 30.64 28.48 0.83 o 0 3 1 0.19 0.66 0.47 o 1 3 1 56.88 48.51 1.94 o 2 3 1 2487.63 2742.10 13.82 o 3 3 1 37.63 46.23 0.94 o 4 3 1 205.57 185.21 5.77 o 5 3 1 15.54 16.60 0.63 o 6 3 1 230.28 231.26 5.34 o 7 3 1 59.20 58.56 1.09 o 8 3 1 14.25 14.29 0.84 o -9 4 1 2.74 4.37 1.95 o -8 4 1 444.81 435.34 4.08 o -7 4 1 3.56 5.35 0.67 o -6 4 1 54.27 51.57 2.03 o -5 4 1 216.28 211.43 3.41 o -4 4 1 2052.38 1871.06 35.62 o -3 4 1 346.54 304.39 3.36 o -2 4 1 77.36 53.44 1.06 o -1 4 1 309.87 326.82 2.97 o 0 4 1 2504.71 2543.89 21.85 o 1 4 1 855.91 910.44 9.55 o 2 4 1 588.65 557.70 32.31 o 3 4 1 41.23 44.11 2.75 o 4 4 1 212.42 209.92 6.01 o 5 4 1 29.11 29.27 1.28 o 6 4 1 144.27 135.92 3.84 o 7 4 1 198.11 184.16 4.24 o 8 4 1 34.59 32.75 1.24 o -9 5 1 39.23 42.62 1.50 o -8 5 1 0.75 2.07 0.72 o -7 5 1 170.15 155.47 1.59 o -6 5 1 15.62 14.09 0.78 o -5 5 1 2.55 3.81 1.21 o -4 5 1 21.21 20.59 0.68 o -3 5 1 2.50 4.64 0.48 o -2 5 1 166.27 151.54 6.23 o -1 5 1 273.60 276.97 3.59 o 0 5 1 1143.11 1202.62 10.83 o 1 5 1 185.87 187.36 4.06 o 2 5 1 5.00 3.85 0.69 o 3 5 1 31.03 31.03 0.99 o 4 5 1 11.75 13.11 0.91 o 5 5 1 0.03 0.58 0.74 o 6 5 1 82.77 81.38 1.35 o 7 5 1 4.62 5.63 1.23 o -9 6 1 1.62 0.99 0.69 o -8 6 1 0.26 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