#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208880.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_2208880_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' _publ_section_title ; 1-(3-Chlorobenzoyl)-3-phenylthiourea ; _journal_coeditor_code FL2016 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1859 _journal_page_last o1860 _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 83.129 _cell_angle_beta 70.328 _cell_angle_gamma 71.382 _cell_length_a 7.6340 _cell_length_b 8.8940 _cell_length_c 11.0219 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8224 _[local]_cod_data_source_file fl2016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rauf4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.78 _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 14830.49 16025.35 243.76 o 3 0 0 356.73 347.75 5.80 o 4 0 0 1458.27 1561.60 34.87 o 5 0 0 17.02 18.02 1.27 o 6 0 0 501.45 545.77 17.70 o 7 0 0 2.57 4.85 1.35 o 8 0 0 206.06 180.14 6.45 o -8 1 0 96.78 91.70 6.05 o -7 1 0 10.42 12.92 1.29 o -6 1 0 57.36 59.67 3.54 o -5 1 0 373.13 355.36 9.01 o -4 1 0 111.98 121.28 3.67 o -3 1 0 431.25 446.43 12.91 o -2 1 0 292.29 299.07 7.45 o -1 1 0 7428.49 7147.29 325.81 o 2 1 0 2013.12 2128.11 158.12 o 3 1 0 155.28 123.10 7.13 o 4 1 0 8.48 6.18 0.52 o 5 1 0 177.69 173.62 6.95 o 6 1 0 132.84 137.72 7.63 o 7 1 0 27.06 29.43 1.34 o 8 1 0 277.50 247.55 15.15 o -7 2 0 85.04 93.29 2.68 o -6 2 0 33.90 38.53 4.19 o -5 2 0 482.84 483.19 17.67 o -4 2 0 879.52 868.14 21.53 o -3 2 0 600.51 598.77 10.13 o -2 2 0 2015.54 1940.21 32.48 o -1 2 0 3800.86 3653.42 36.41 o 0 2 0 86.63 72.08 1.43 o 1 2 0 418.60 404.23 9.80 o 2 2 0 418.09 454.59 10.92 o 3 2 0 326.87 336.27 13.43 o 4 2 0 8.30 13.12 1.27 o 5 2 0 15.52 17.05 0.80 o 6 2 0 7.82 11.35 1.82 o 7 2 0 217.59 213.29 15.39 o 8 2 0 36.64 35.25 1.44 o -7 3 0 32.13 26.59 3.16 o -6 3 0 0.87 0.66 1.09 o -5 3 0 765.98 746.90 19.63 o -4 3 0 19.40 21.96 1.77 o -3 3 0 1257.45 1229.55 12.29 o -2 3 0 717.03 784.39 6.68 o -1 3 0 315.55 327.67 2.83 o 0 3 0 70.86 56.30 1.27 o 1 3 0 970.34 1010.83 17.81 o 2 3 0 955.34 944.70 54.68 o 3 3 0 10.80 15.12 0.75 o 4 3 0 261.54 280.21 18.54 o 5 3 0 82.63 108.14 8.23 o 6 3 0 59.73 70.06 6.79 o 7 3 0 98.09 105.09 2.92 o 8 3 0 1.17 0.39 1.70 o -6 4 0 0.17 0.33 1.36 o -5 4 0 381.51 382.13 3.00 o -4 4 0 53.02 52.36 2.94 o -3 4 0 974.95 1039.96 9.58 o -2 4 0 310.77 337.06 3.79 o -1 4 0 562.14 625.93 12.21 o 0 4 0 1156.93 1255.67 28.82 o 1 4 0 109.54 134.96 2.83 o 2 4 0 404.24 525.00 7.33 o 3 4 0 486.92 480.44 15.43 o 4 4 0 877.97 1010.96 21.93 o 5 4 0 1331.03 1456.08 71.05 o 6 4 0 499.85 540.95 39.72 o 7 4 0 92.19 93.99 5.27 o 8 4 0 37.57 40.11 9.95 o -6 5 0 10.54 11.48 2.74 o -5 5 0 82.15 83.19 5.50 o -4 5 0 27.21 29.57 1.90 o -3 5 0 57.54 68.76 3.01 o -2 5 0 344.91 366.71 14.74 o -1 5 0 8.62 6.31 0.61 o 0 5 0 2384.71 2822.54 50.57 o 1 5 0 37.04 23.23 0.96 o 2 5 0 417.02 500.09 47.52 o 3 5 0 64.65 83.22 1.96 o 4 5 0 0.05 0.42 0.86 o 5 5 0 137.36 159.95 9.69 o 6 5 0 251.46 261.49 4.11 o 7 5 0 1.04 1.69 1.58 o 8 5 0 273.21 247.06 4.54 o -5 6 0 9.41 9.24 1.62 o -4 6 0 296.63 300.67 7.04 o -3 6 0 41.61 46.42 1.35 o -2 6 0 169.82 194.85 3.59 o -1 6 0 702.85 764.23 8.30 o 0 6 0 255.50 294.48 3.78 o 1 6 0 0.13 2.23 0.77 o 2 6 0 538.25 572.86 38.25 o 3 6 0 155.59 140.08 11.76 o 4 6 0 561.43 549.53 14.60 o 5 6 0 49.05 53.35 2.71 o 6 6 0 29.64 32.09 2.61 o 7 6 0 24.42 30.20 1.56 o 8 6 0 5.42 5.62 1.47 o -4 7 0 0.66 1.60 1.33 o -3 7 0 66.01 74.99 2.75 o -2 7 0 16.06 17.49 1.04 o -1 7 0 117.30 117.53 2.09 o 0 7 0 162.07 176.74 2.80 o 1 7 0 19.47 16.16 1.10 o 2 7 0 263.97 264.59 8.73 o 3 7 0 21.84 16.52 2.40 o 4 7 0 19.89 19.89 1.53 o 5 7 0 147.63 153.41 3.22 o 6 7 0 32.57 33.73 2.15 o 7 7 0 305.20 305.86 10.49 o -3 8 0 56.45 59.59 2.91 o -2 8 0 31.05 29.09 1.27 o -1 8 0 3.24 2.07 1.43 o 0 8 0 287.48 319.22 18.39 o 1 8 0 0.06 2.52 1.38 o 2 8 0 395.57 399.43 8.15 o 3 8 0 241.67 269.65 5.15 o 4 8 0 69.25 60.07 2.15 o 5 8 0 4.03 5.88 2.56 o 6 8 0 16.82 22.84 2.24 o 7 8 0 92.38 87.38 2.78 o -2 9 0 101.35 106.90 2.51 o -1 9 0 94.72 98.38 5.96 o 0 9 0 62.14 62.27 2.29 o 1 9 0 205.89 203.06 5.27 o 2 9 0 0.00 1.04 1.17 o 3 9 0 7.09 5.96 1.16 o 4 9 0 52.81 51.18 3.70 o 5 9 0 2.90 7.83 2.09 o 6 9 0 141.94 144.72 3.69 o 0 10 0 17.29 15.53 1.90 o 1 10 0 181.38 174.79 18.98 o 2 10 0 25.53 29.26 1.76 o 3 10 0 61.25 51.54 2.97 o 4 10 0 2.71 8.44 4.29 o 5 10 0 4.69 10.96 2.28 o -4 -10 1 67.55 61.28 2.90 o -3 -10 1 115.20 112.62 2.59 o -2 -10 1 38.47 36.04 1.83 o -1 -10 1 21.12 17.63 1.67 o 0 -10 1 1.79 2.17 2.01 o -6 -9 1 25.15 27.54 3.19 o -5 -9 1 56.53 59.20 2.84 o -4 -9 1 23.20 26.49 5.83 o -3 -9 1 513.12 490.25 8.22 o -2 -9 1 180.62 194.64 7.51 o -1 -9 1 76.04 68.08 2.78 o 0 -9 1 35.70 43.69 1.81 o 1 -9 1 8.55 10.54 1.85 o 2 -9 1 2.67 4.11 2.03 o -7 -8 1 100.78 110.00 4.01 o -6 -8 1 182.46 178.97 4.10 o -5 -8 1 35.93 37.35 2.70 o -4 -8 1 621.00 562.04 33.26 o -3 -8 1 15.96 13.06 1.57 o -2 -8 1 49.92 43.96 1.54 o -1 -8 1 66.87 79.12 4.16 o 0 -8 1 96.01 108.08 2.87 o 1 -8 1 153.63 168.15 8.06 o 2 -8 1 4.15 3.16 1.49 o 3 -8 1 72.63 70.53 2.64 o -7 -7 1 5.15 5.26 1.97 o -6 -7 1 60.29 60.76 3.05 o -5 -7 1 64.78 63.98 3.51 o -4 -7 1 399.48 386.90 23.95 o -3 -7 1 182.93 187.78 13.36 o -2 -7 1 58.00 53.50 1.37 o -1 -7 1 713.84 756.73 35.49 o 0 -7 1 1.96 3.05 1.25 o 1 -7 1 153.03 159.20 6.04 o 2 -7 1 55.03 56.66 1.54 o 3 -7 1 125.97 124.58 2.07 o 4 -7 1 113.38 120.41 3.48 o -8 -6 1 121.22 110.58 2.80 o -7 -6 1 24.39 24.25 2.94 o -6 -6 1 381.87 377.01 9.28 o -5 -6 1 75.12 67.55 2.24 o -4 -6 1 0.44 6.37 4.05 o -3 -6 1 72.94 81.10 4.85 o -2 -6 1 2.79 3.15 0.96 o -1 -6 1 382.81 406.50 23.64 o 0 -6 1 129.75 123.24 3.83 o 1 -6 1 8.27 8.50 0.73 o 2 -6 1 113.75 124.46 2.13 o 3 -6 1 14.29 14.64 1.06 o 4 -6 1 1.03 1.58 0.98 o 5 -6 1 11.44 13.01 1.39 o -8 -5 1 3.84 5.00 1.58 o -7 -5 1 26.79 32.21 1.88 o -6 -5 1 4.24 3.94 1.17 o -5 -5 1 342.91 364.46 4.25 o -4 -5 1 455.04 505.66 6.79 o -3 -5 1 615.92 619.56 23.83 o -2 -5 1 1164.47 1267.51 12.67 o -1 -5 1 51.87 55.25 3.89 o 0 -5 1 24.74 35.26 2.00 o 1 -5 1 13.50 11.49 0.63 o 2 -5 1 1.65 4.57 0.60 o 3 -5 1 276.15 280.03 10.31 o 4 -5 1 0.72 2.35 0.86 o 5 -5 1 37.22 32.63 2.12 o 6 -5 1 57.31 54.24 1.98 o -8 -4 1 153.24 145.64 2.39 o -7 -4 1 291.26 294.33 23.72 o -6 -4 1 0.04 2.76 1.09 o -5 -4 1 1.25 0.81 1.16 o -4 -4 1 2.09 1.92 0.61 o -3 -4 1 18.04 19.67 0.82 o -2 -4 1 879.67 892.91 41.07 o -1 -4 1 194.58 187.32 11.13 o 0 -4 1 201.30 217.17 5.52 o 1 -4 1 439.48 448.61 11.26 o 2 -4 1 143.18 175.12 8.16 o 3 -4 1 76.12 80.34 3.60 o 4 -4 1 1379.22 1469.76 28.84 o 5 -4 1 26.17 25.06 1.12 o 6 -4 1 507.27 500.77 3.87 o -8 -3 1 4.85 5.95 1.32 o -7 -3 1 129.87 135.96 13.12 o -6 -3 1 159.54 159.06 6.16 o -5 -3 1 136.35 151.83 6.90 o -4 -3 1 119.01 107.40 4.17 o -3 -3 1 20.69 18.26 1.51 o -2 -3 1 27.11 23.14 0.91 o -1 -3 1 3393.06 3477.09 30.58 o 0 -3 1 704.02 740.20 24.35 o 1 -3 1 509.91 475.04 9.28 o 2 -3 1 391.21 383.12 9.92 o 3 -3 1 117.32 122.72 2.40 o 4 -3 1 245.26 240.30 2.19 o 5 -3 1 107.30 110.08 1.56 o 6 -3 1 2.82 5.29 1.15 o 7 -3 1 6.51 6.50 1.20 o -8 -2 1 82.61 85.59 8.50 o -7 -2 1 5.65 4.29 1.44 o -6 -2 1 6.37 7.05 1.02 o -5 -2 1 3.09 3.15 0.70 o -4 -2 1 121.73 140.44 2.95 o -3 -2 1 837.04 823.99 16.16 o -2 -2 1 409.70 411.75 24.18 o -1 -2 1 7529.78 7735.61 185.03 o 0 -2 1 331.52 296.45 6.68 o 1 -2 1 407.03 401.04 6.35 o 2 -2 1 483.61 479.94 16.13 o 3 -2 1 754.37 784.87 17.22 o 4 -2 1 558.86 585.05 8.38 o 5 -2 1 404.97 390.44 2.82 o 6 -2 1 4.48 6.47 1.04 o 7 -2 1 74.85 73.60 2.81 o -8 -1 1 0.35 6.14 2.61 o -7 -1 1 86.27 84.48 11.11 o -6 -1 1 60.00 63.24 4.56 o -5 -1 1 103.05 116.34 1.79 o -4 -1 1 329.24 364.96 12.86 o -3 -1 1 96.77 108.60 4.29 o -2 -1 1 454.56 497.55 13.51 o -1 -1 1 2143.08 2040.25 79.74 o 1 -1 1 7559.21 7168.92 221.56 o 2 -1 1 1626.27 1661.58 31.37 o 3 -1 1 2464.47 2538.32 74.45 o 4 -1 1 626.71 662.64 17.38 o 5 -1 1 0.34 0.09 0.75 o 6 -1 1 74.18 81.55 6.19 o 7 -1 1 3.89 3.10 1.53 o 8 -1 1 18.16 22.45 2.19 o -8 0 1 212.97 194.25 15.62 o -7 0 1 1.41 0.56 1.17 o -6 0 1 810.33 843.83 42.28 o -5 0 1 400.70 408.41 13.51 o -4 0 1 2553.95 2707.35 38.03 o -3 0 1 165.26 161.90 6.13 o -2 0 1 6030.22 6319.06 94.23 o -1 0 1 389.47 309.63 7.27 o 2 0 1 829.14 1040.22 212.72 o 3 0 1 2333.20 2375.02 45.05 o 4 0 1 1333.71 1368.59 8.40 o 5 0 1 86.04 94.96 6.77 o 6 0 1 645.93 633.75 39.68 o 7 0 1 7.70 8.24 1.05 o 8 0 1 206.61 189.40 8.98 o -7 1 1 13.65 18.01 2.36 o -6 1 1 20.08 22.45 1.86 o -5 1 1 55.58 59.90 6.57 o -4 1 1 1.48 1.20 0.58 o -3 1 1 23.02 20.30 5.41 o -2 1 1 86.50 89.01 2.30 o -1 1 1 2596.75 2386.42 71.78 o 2 1 1 245.46 228.27 5.03 o 3 1 1 117.62 115.88 3.28 o 4 1 1 1419.02 1531.72 67.52 o 5 1 1 0.21 1.19 0.69 o 6 1 1 551.65 565.81 51.70 o 7 1 1 63.26 67.55 3.16 o 8 1 1 19.19 17.71 2.84 o -7 2 1 8.55 11.18 1.37 o -6 2 1 86.78 88.97 5.33 o -5 2 1 9.57 7.75 0.97 o -4 2 1 25.13 25.76 1.40 o -3 2 1 57.54 51.11 1.57 o -2 2 1 65.99 59.67 0.95 o -1 2 1 1324.35 1259.81 35.73 o 0 2 1 255.75 200.33 3.57 o 2 2 1 1230.07 1282.27 86.77 o 3 2 1 1620.20 1669.34 17.25 o 4 2 1 826.08 906.47 36.25 o 5 2 1 485.29 482.35 23.42 o 6 2 1 1.63 6.41 1.11 o 7 2 1 0.01 0.64 1.04 o 8 2 1 11.19 16.17 1.70 o -7 3 1 48.97 44.14 3.37 o -6 3 1 21.33 19.89 1.35 o -5 3 1 54.81 56.43 1.44 o -4 3 1 1.76 3.05 0.68 o -3 3 1 74.05 71.82 3.07 o -2 3 1 2056.88 2148.27 48.26 o -1 3 1 218.27 218.62 9.61 o 0 3 1 1294.09 1175.83 49.21 o 2 3 1 149.97 157.77 4.28 o 3 3 1 33.81 33.97 1.09 o 4 3 1 56.33 69.05 1.54 o 5 3 1 110.69 101.01 3.11 o 6 3 1 85.32 80.56 4.20 o 7 3 1 0.30 1.21 1.25 o 8 3 1 2.62 2.06 1.15 o -6 4 1 9.99 11.46 1.57 o -5 4 1 237.59 245.50 5.61 o -4 4 1 83.47 85.24 1.44 o -3 4 1 21.48 24.29 1.03 o -2 4 1 109.93 118.86 3.40 o -1 4 1 826.08 890.52 10.77 o 0 4 1 27.93 21.36 1.21 o 1 4 1 3758.54 4001.92 94.45 o 2 4 1 105.91 113.67 3.85 o 3 4 1 1959.27 2186.74 28.95 o 4 4 1 330.74 342.16 4.59 o 5 4 1 171.46 204.41 4.46 o 6 4 1 7.09 8.26 1.01 o 7 4 1 198.33 207.01 19.69 o 8 4 1 69.09 73.91 5.51 o -5 5 1 0.81 3.64 1.22 o -4 5 1 313.38 309.55 12.11 o -3 5 1 122.87 134.03 5.09 o -2 5 1 192.30 192.93 3.11 o -1 5 1 275.48 274.24 2.74 o 0 5 1 42.97 43.29 1.05 o 1 5 1 5.54 9.97 1.34 o 2 5 1 123.54 105.40 3.75 o 3 5 1 165.95 173.24 4.18 o 4 5 1 426.67 398.37 6.73 o 5 5 1 192.60 185.75 7.11 o 6 5 1 92.51 91.33 7.67 o 7 5 1 199.06 213.76 11.98 o 8 5 1 1.57 2.15 1.66 o -5 6 1 36.58 37.10 1.88 o -4 6 1 1.19 1.70 1.06 o -3 6 1 0.11 0.43 0.93 o -2 6 1 6.69 6.94 0.98 o -1 6 1 374.57 406.92 11.25 o 0 6 1 291.66 299.69 3.93 o 1 6 1 114.19 126.52 8.57 o 2 6 1 643.29 732.20 33.91 o 3 6 1 0.45 0.78 0.69 o 4 6 1 17.85 15.09 1.54 o 5 6 1 73.10 71.09 2.66 o 6 6 1 51.15 53.85 1.81 o 7 6 1 156.89 154.14 4.04 o 8 6 1 0.06 2.85 1.72 o -4 7 1 26.81 31.86 3.87 o -3 7 1 198.36 196.28 8.42 o -2 7 1 144.31 163.08 6.10 o -1 7 1 43.38 47.61 1.41 o 0 7 1 13.34 17.09 1.42 o 1 7 1 65.34 59.33 1.69 o 2 7 1 0.43 1.51 1.09 o 3 7 1 577.33 535.24 49.38 o 4 7 1 231.39 220.42 3.97 o 5 7 1 566.64 486.78 71.24 o 6 7 1 88.81 72.33 21.95 o 7 7 1 15.46 14.41 1.66 o 8 7 1 35.31 32.09 2.40 o -3 8 1 27.59 25.66 1.83 o -2 8 1 196.03 203.28 2.70 o -1 8 1 1.03 2.68 1.15 o 0 8 1 204.63 214.47 8.39 o 1 8 1 1.60 3.34 1.32 o 2 8 1 1.90 3.02 1.38 o 3 8 1 376.48 333.43 4.45 o 4 8 1 26.53 22.71 1.68 o 5 8 1 133.56 123.33 2.99 o 6 8 1 247.25 260.95 8.08 o 7 8 1 12.46 11.52 1.78 o -2 9 1 24.05 22.49 2.18 o -1 9 1 33.66 33.05 2.09 o 0 9 1 98.09 109.30 7.65 o 1 9 1 110.83 142.72 3.00 o 2 9 1 372.69 403.57 24.40 o 3 9 1 84.98 90.67 1.91 o 4 9 1 244.12 235.58 3.48 o 5 9 1 12.62 15.45 2.58 o 6 9 1 49.63 49.06 2.49 o 0 10 1 35.07 36.61 1.99 o 1 10 1 13.82 11.87 1.68 o 2 10 1 23.30 26.21 1.54 o 3 10 1 3.59 3.14 1.32 o 4 10 1 14.85 16.03 1.44 o 5 10 1 265.19 242.31 8.10 o -4 -10 2 0.40 1.16 1.96 o -3 -10 2 12.11 9.43 1.82 o -2 -10 2 286.06 267.92 17.45 o -1 -10 2 59.29 54.29 2.02 o 0 -10 2 147.04 132.75 2.62 o -5 -9 2 66.95 63.99 3.01 o -4 -9 2 50.89 59.40 2.62 o -3 -9 2 47.70 47.37 1.92 o -2 -9 2 0.52 0.73 1.20 o -1 -9 2 12.83 13.62 1.44 o 0 -9 2 7.71 6.15 1.50 o 1 -9 2 245.54 229.03 3.84 o 2 -9 2 25.84 23.84 2.26 o -6 -8 2 7.06 6.42 2.94 o -5 -8 2 15.48 18.02 2.12 o -4 -8 2 133.61 137.14 8.05 o -3 -8 2 380.35 390.67 6.04 o -2 -8 2 0.21 0.86 1.31 o -1 -8 2 509.71 489.38 6.83 o 0 -8 2 267.80 257.87 8.92 o 1 -8 2 122.68 130.31 2.73 o 2 -8 2 4.31 2.83 1.78 o 3 -8 2 2.58 3.09 1.49 o -7 -7 2 14.75 16.16 1.75 o -6 -7 2 29.81 32.25 1.96 o -5 -7 2 259.18 263.14 25.63 o -4 -7 2 35.81 35.70 2.01 o -3 -7 2 0.17 0.62 1.40 o -2 -7 2 78.83 77.73 3.74 o -1 -7 2 114.97 122.48 4.51 o 0 -7 2 54.71 52.80 3.30 o 1 -7 2 17.58 17.38 1.23 o 2 -7 2 214.43 222.33 4.53 o 3 -7 2 0.44 0.51 1.04 o 4 -7 2 8.45 8.60 1.16 o -7 -6 2 5.86 4.30 1.94 o -6 -6 2 0.03 0.14 1.61 o -5 -6 2 205.67 199.67 8.98 o 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