#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237198.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_2237198_Fobs loop_ _publ_author_name 'Rauf, M. Khawar' 'Ebihara, Masahiro' 'Badshah, Amin' _publ_section_title ; 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea ; _journal_coeditor_code MW2100 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o19 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.541 _cell_angle_beta 93.305 _cell_angle_gamma 96.918 _cell_length_a 6.2758 _cell_length_b 10.2020 _cell_length_c 11.4107 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file mw2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.99 _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 1 0 0 52.45 49.64 1.17 o 4 0 0 154.29 160.42 8.20 o 5 0 0 68.34 69.62 5.28 o 6 0 0 18.59 16.33 0.99 o 7 0 0 126.68 131.95 2.73 o 8 0 0 37.74 31.17 2.00 o -8 1 0 58.38 54.89 2.37 o -7 1 0 279.15 257.91 6.53 o -6 1 0 556.34 549.24 15.38 o -5 1 0 216.13 225.28 5.03 o -4 1 0 865.05 894.32 50.32 o 3 1 0 12.13 24.61 1.32 o 4 1 0 522.10 522.84 26.11 o 5 1 0 46.72 46.33 3.65 o 6 1 0 882.41 865.00 23.94 o 7 1 0 31.71 32.97 1.72 o -8 2 0 11.03 8.97 1.20 o -7 2 0 3.75 5.79 1.00 o -6 2 0 190.58 182.63 4.80 o -5 2 0 1.44 0.81 0.40 o -4 2 0 290.99 296.63 5.18 o -3 2 0 3.02 4.58 0.21 o -2 2 0 1059.71 1038.22 13.60 o 0 2 0 458.68 475.09 7.09 o 1 2 0 26.48 21.10 0.40 o 2 2 0 7.59 9.76 1.65 o 3 2 0 154.85 168.66 4.85 o 4 2 0 32.16 27.14 0.76 o 5 2 0 172.45 172.77 10.00 o 6 2 0 2.84 3.62 0.84 o 7 2 0 35.88 35.95 1.76 o -7 3 0 57.25 57.81 1.98 o -6 3 0 1.16 2.17 0.37 o -5 3 0 0.71 0.29 0.50 o -4 3 0 56.80 44.65 2.12 o -3 3 0 71.35 65.29 0.93 o -2 3 0 1651.77 1756.01 111.22 o 0 3 0 26.92 31.02 2.32 o 1 3 0 137.54 141.81 3.50 o 2 3 0 235.74 250.60 4.11 o 3 3 0 132.88 148.31 2.07 o 4 3 0 46.68 41.02 3.44 o 5 3 0 0.88 2.05 0.48 o 6 3 0 23.66 21.93 1.43 o 7 3 0 0.52 0.66 0.57 o -7 4 0 71.88 64.97 3.14 o -6 4 0 78.12 75.21 3.06 o -5 4 0 583.75 578.71 5.57 o -4 4 0 148.37 149.04 2.96 o -3 4 0 1955.88 2072.19 43.76 o -2 4 0 2216.95 2364.47 86.44 o -1 4 0 404.64 448.30 6.11 o 1 4 0 95.68 90.25 2.28 o 2 4 0 9.57 9.76 0.71 o 3 4 0 335.93 343.85 3.88 o 4 4 0 348.22 329.03 4.06 o 5 4 0 24.60 32.98 0.86 o 6 4 0 0.00 1.83 1.10 o 7 4 0 88.60 88.94 2.53 o -7 5 0 15.89 13.97 0.71 o -6 5 0 488.60 524.19 14.71 o -5 5 0 7.60 5.53 0.61 o -4 5 0 495.80 484.65 9.82 o -3 5 0 1712.14 1901.15 22.80 o -2 5 0 82.86 57.46 3.16 o -1 5 0 1268.19 1217.95 19.96 o 0 5 0 79.10 82.90 4.74 o 1 5 0 859.33 830.93 18.51 o 2 5 0 223.08 244.25 5.71 o 3 5 0 27.71 27.48 1.18 o 4 5 0 724.38 755.46 12.58 o 5 5 0 13.94 13.13 1.14 o 6 5 0 288.24 253.14 3.42 o 7 5 0 101.03 121.09 2.97 o -7 6 0 25.97 23.47 1.14 o -6 6 0 1.22 1.53 0.69 o -5 6 0 42.10 37.87 1.10 o -4 6 0 35.94 31.15 0.71 o -3 6 0 29.31 36.46 0.95 o -2 6 0 1.12 0.69 0.77 o -1 6 0 180.84 221.42 10.22 o 0 6 0 1565.06 1637.74 37.49 o 1 6 0 0.33 3.76 0.78 o 2 6 0 1647.91 1569.30 13.58 o 3 6 0 310.65 304.74 7.35 o 4 6 0 878.17 860.18 14.84 o 5 6 0 402.77 405.79 9.84 o 6 6 0 0.96 1.45 0.61 o -7 7 0 196.94 191.01 13.85 o -6 7 0 76.85 69.91 2.83 o -5 7 0 17.40 15.99 0.70 o -4 7 0 14.17 16.24 0.97 o -3 7 0 0.02 1.25 0.67 o -2 7 0 18.54 23.93 0.62 o -1 7 0 141.10 147.46 2.42 o 0 7 0 51.43 57.45 2.41 o 1 7 0 37.23 35.07 1.55 o 2 7 0 797.07 866.87 19.74 o 3 7 0 188.51 205.82 5.21 o 4 7 0 42.73 37.40 1.75 o 5 7 0 1.16 1.37 1.24 o 6 7 0 2.89 4.34 1.14 o -7 8 0 101.61 97.82 2.29 o -6 8 0 26.90 27.71 1.13 o -5 8 0 7.92 6.83 0.58 o -4 8 0 895.94 1031.50 26.62 o -3 8 0 196.51 194.35 1.66 o -2 8 0 367.50 380.92 9.42 o -1 8 0 116.89 124.10 4.36 o 0 8 0 5.12 4.02 0.41 o 1 8 0 154.49 164.51 4.97 o 2 8 0 20.92 64.52 2.33 o 3 8 0 68.35 63.31 2.19 o 4 8 0 53.13 53.93 2.23 o 5 8 0 5.72 6.54 1.25 o -6 9 0 167.07 155.40 2.50 o -5 9 0 1.02 1.49 0.48 o -4 9 0 108.29 105.24 2.54 o -3 9 0 314.41 296.90 10.71 o -2 9 0 0.43 0.68 0.36 o -1 9 0 401.23 415.94 4.80 o 0 9 0 0.84 2.66 1.66 o 1 9 0 11.06 15.25 1.22 o 2 9 0 308.99 317.06 7.43 o 3 9 0 465.67 472.09 15.20 o 4 9 0 160.44 170.20 4.16 o 5 9 0 60.92 66.64 3.13 o -6 10 0 20.59 20.24 1.83 o -5 10 0 1.34 2.12 0.96 o -4 10 0 154.97 142.95 3.63 o -3 10 0 102.20 108.78 2.57 o -2 10 0 158.48 181.52 4.77 o -1 10 0 333.77 340.78 8.63 o 0 10 0 174.74 179.83 3.70 o 1 10 0 16.95 13.99 0.76 o 2 10 0 420.84 445.17 10.59 o 3 10 0 204.25 208.86 5.36 o 4 10 0 26.92 29.14 1.87 o -5 11 0 28.92 26.79 2.05 o -3 11 0 0.66 0.30 1.23 o -2 11 0 56.00 60.42 2.28 o -1 11 0 58.17 62.34 1.95 o 0 11 0 33.63 32.07 1.66 o 1 11 0 300.25 326.44 6.31 o 2 11 0 112.79 112.14 2.66 o 3 11 0 21.66 23.92 1.88 o -4 12 0 100.77 89.09 3.93 o -3 12 0 3.40 4.04 0.86 o -2 12 0 19.40 18.76 1.41 o -1 12 0 102.14 92.46 2.60 o 0 12 0 0.73 1.49 0.64 o 1 12 0 56.10 52.29 2.28 o 2 12 0 8.17 7.71 1.32 o -2 13 0 0.01 0.92 0.90 o -1 13 0 1.43 1.60 0.65 o 0 13 0 22.06 22.14 1.81 o 0 -13 1 6.88 9.57 1.21 o 1 -13 1 13.17 11.69 1.27 o -2 -12 1 45.62 43.44 2.02 o -1 -12 1 300.67 317.83 6.39 o 0 -12 1 1.91 3.66 0.92 o 1 -12 1 165.79 167.94 6.53 o 2 -12 1 141.21 147.84 2.68 o 4 -12 1 204.29 183.68 3.98 o -3 -11 1 1.73 3.20 1.49 o -2 -11 1 138.62 154.51 2.96 o -1 -11 1 3.42 5.84 1.14 o 0 -11 1 190.46 204.93 6.95 o 1 -11 1 70.78 65.76 6.95 o 2 -11 1 153.79 152.17 4.21 o 3 -11 1 171.98 171.73 4.25 o 4 -11 1 10.24 9.22 0.84 o 5 -11 1 98.60 89.28 2.05 o -4 -10 1 53.40 61.81 2.86 o -3 -10 1 4.65 4.30 0.92 o -2 -10 1 19.36 18.22 1.35 o -1 -10 1 169.40 172.33 3.88 o 0 -10 1 12.24 11.81 0.69 o 1 -10 1 70.85 66.89 1.41 o 2 -10 1 213.77 210.33 5.06 o 3 -10 1 5.26 5.81 0.82 o 4 -10 1 2.20 1.27 0.51 o 5 -10 1 171.90 162.48 5.54 o 6 -10 1 0.05 1.10 0.94 o -5 -9 1 104.84 92.15 3.34 o -4 -9 1 240.26 239.38 3.86 o -3 -9 1 15.66 15.71 1.33 o -2 -9 1 1125.40 1193.78 27.15 o -1 -9 1 53.80 52.75 1.56 o 0 -9 1 0.01 0.79 0.90 o 1 -9 1 43.76 48.24 1.08 o 2 -9 1 73.25 77.04 3.35 o 3 -9 1 0.11 1.33 0.65 o 4 -9 1 0.73 1.30 0.62 o 5 -9 1 56.57 49.65 4.21 o 6 -9 1 1.67 1.59 1.56 o -5 -8 1 0.90 1.68 0.93 o -4 -8 1 223.72 214.22 6.58 o -3 -8 1 411.06 389.38 6.75 o -2 -8 1 168.46 182.34 2.50 o -1 -8 1 553.84 554.37 12.60 o 0 -8 1 22.83 26.75 0.84 o 1 -8 1 815.03 825.69 30.94 o 2 -8 1 379.03 383.96 7.73 o 3 -8 1 0.11 0.86 0.70 o 4 -8 1 965.73 1024.23 33.12 o 5 -8 1 93.22 84.98 2.78 o 6 -8 1 0.60 1.29 0.56 o 7 -8 1 112.96 98.96 12.03 o -6 -7 1 152.09 153.67 3.89 o -5 -7 1 31.46 29.42 1.73 o -4 -7 1 161.91 154.61 4.32 o -3 -7 1 369.39 359.16 10.24 o -2 -7 1 1414.44 1430.43 22.97 o -1 -7 1 175.20 182.80 5.97 o 0 -7 1 693.63 686.87 15.10 o 1 -7 1 621.94 602.16 19.93 o 2 -7 1 105.52 94.82 1.34 o 3 -7 1 827.39 875.45 34.70 o 4 -7 1 64.22 58.59 3.48 o 5 -7 1 119.60 115.59 3.90 o 6 -7 1 25.09 20.45 1.01 o 7 -7 1 61.71 64.54 2.01 o -6 -6 1 98.62 94.75 3.18 o -5 -6 1 34.80 35.42 1.70 o -4 -6 1 0.07 2.47 1.11 o -3 -6 1 385.61 390.05 6.56 o -2 -6 1 1.27 1.08 0.44 o -1 -6 1 1638.47 1682.46 35.64 o 0 -6 1 967.93 942.02 21.06 o 1 -6 1 44.26 38.45 4.12 o 2 -6 1 981.69 1018.83 24.08 o 3 -6 1 74.52 70.64 2.17 o 4 -6 1 92.03 88.39 4.30 o 5 -6 1 0.17 1.45 0.50 o 6 -6 1 169.09 166.66 7.13 o 7 -6 1 38.86 38.74 3.09 o -7 -5 1 99.08 104.93 2.76 o -6 -5 1 0.99 1.53 0.78 o -5 -5 1 78.87 63.05 2.95 o -4 -5 1 61.65 55.16 1.85 o -3 -5 1 0.02 0.52 0.35 o -2 -5 1 505.07 514.40 8.35 o -1 -5 1 289.58 307.12 6.99 o 0 -5 1 24.04 31.07 1.35 o 1 -5 1 141.89 169.78 2.83 o 2 -5 1 315.59 342.10 9.06 o 4 -5 1 353.39 387.05 11.60 o 5 -5 1 2.03 1.45 0.38 o 6 -5 1 12.38 15.63 1.92 o 7 -5 1 7.04 6.64 0.70 o -7 -4 1 0.00 3.37 1.34 o -6 -4 1 47.44 46.37 1.98 o -5 -4 1 573.43 488.83 8.60 o -4 -4 1 172.39 154.76 3.26 o -3 -4 1 191.69 152.78 2.97 o -2 -4 1 241.56 264.55 3.00 o 0 -4 1 951.79 966.67 22.76 o 1 -4 1 749.82 695.60 11.11 o 2 -4 1 427.91 400.81 9.35 o 3 -4 1 358.05 359.37 7.41 o 4 -4 1 17.13 15.84 1.40 o 5 -4 1 13.19 12.43 0.99 o 6 -4 1 55.31 50.68 4.43 o 7 -4 1 15.49 11.56 0.86 o -7 -3 1 182.34 184.64 5.13 o -6 -3 1 116.57 98.11 2.70 o -5 -3 1 323.37 343.61 19.39 o -4 -3 1 111.46 108.16 4.59 o -3 -3 1 247.83 209.70 3.94 o -1 -3 1 36.03 30.06 1.00 o 0 -3 1 1956.14 1834.59 25.99 o 2 -3 1 618.85 675.75 17.03 o 3 -3 1 175.59 170.54 2.26 o 4 -3 1 81.59 94.82 4.64 o 5 -3 1 783.66 816.89 4.93 o 6 -3 1 105.06 103.15 2.10 o 7 -3 1 20.78 22.43 1.31 o -7 -2 1 1.69 3.94 1.42 o -6 -2 1 5.21 9.94 1.10 o -5 -2 1 178.13 178.10 15.94 o -4 -2 1 538.39 573.40 24.75 o -3 -2 1 1488.53 1451.69 22.51 o -2 -2 1 13.84 16.30 0.49 o 1 -2 1 609.25 659.16 13.33 o 2 -2 1 0.69 1.55 0.23 o 3 -2 1 898.52 922.94 32.24 o 4 -2 1 820.20 786.00 48.89 o 5 -2 1 200.99 193.62 2.83 o 6 -2 1 575.22 566.27 12.87 o 7 -2 1 30.56 27.64 1.55 o -7 -1 1 34.52 33.38 2.03 o -6 -1 1 38.33 31.27 1.82 o -5 -1 1 114.82 101.80 3.61 o -4 -1 1 203.72 233.29 21.63 o -3 -1 1 1645.80 1718.23 25.51 o -2 -1 1 587.56 582.84 22.73 o -1 -1 1 975.08 1021.50 22.73 o 1 -1 1 373.63 392.29 7.82 o 2 -1 1 24.24 17.90 0.72 o 3 -1 1 460.30 450.09 15.34 o 4 -1 1 472.73 517.40 37.34 o 5 -1 1 191.38 180.07 15.42 o 6 -1 1 51.33 52.37 1.72 o 7 -1 1 146.33 139.19 2.57 o 8 -1 1 38.53 37.18 2.00 o -8 0 1 55.51 46.92 2.24 o -7 0 1 37.56 27.55 1.52 o -6 0 1 0.10 0.92 0.43 o -5 0 1 97.62 88.38 3.52 o -4 0 1 123.51 115.78 2.91 o -3 0 1 157.35 150.40 2.79 o -2 0 1 222.29 230.41 4.99 o 1 0 1 394.59 360.21 19.78 o 2 0 1 1491.79 1503.92 60.39 o 3 0 1 43.54 47.27 1.39 o 4 0 1 13.25 7.32 1.20 o 5 0 1 19.62 19.58 2.08 o 6 0 1 69.67 81.99 4.05 o 7 0 1 27.81 24.22 1.49 o 8 0 1 21.67 24.37 1.67 o -8 1 1 6.64 4.72 0.90 o -7 1 1 12.26 16.05 1.35 o -6 1 1 79.53 83.69 2.31 o -5 1 1 709.54 678.19 9.31 o -4 1 1 1178.41 1216.34 19.40 o -3 1 1 298.46 301.77 22.34 o -2 1 1 346.22 345.62 26.76 o -1 1 1 149.89 146.51 3.35 o 2 1 1 2.62 2.95 0.27 o 3 1 1 1542.92 1704.31 59.84 o 4 1 1 16.97 15.48 0.55 o 5 1 1 43.10 44.81 3.18 o 6 1 1 9.51 10.91 0.65 o 7 1 1 11.70 9.49 1.07 o -8 2 1 14.42 15.35 1.41 o -7 2 1 17.80 14.15 1.25 o -6 2 1 1.07 1.62 0.40 o -5 2 1 462.83 455.35 5.84 o -4 2 1 61.47 53.83 3.61 o -3 2 1 893.90 818.95 10.44 o -2 2 1 86.90 92.27 1.22 o 3 2 1 144.82 117.55 4.42 o 4 2 1 348.83 339.39 12.91 o 5 2 1 147.97 145.69 5.62 o 6 2 1 401.43 380.10 3.94 o 7 2 1 0.47 0.18 1.23 o -8 3 1 14.13 9.40 1.12 o -7 3 1 48.28 46.14 1.85 o -6 3 1 79.77 72.97 1.35 o -5 3 1 132.11 122.76 2.17 o -4 3 1 501.14 495.03 3.60 o -3 3 1 1252.29 1318.65 21.65 o -2 3 1 484.87 446.69 3.49 o -1 3 1 61.80 51.39 1.16 o 1 3 1 487.75 505.53 13.44 o 2 3 1 326.01 284.91 4.47 o 3 3 1 672.21 654.08 23.44 o 4 3 1 0.09 0.11 0.85 o 5 3 1 802.48 834.95 28.58 o 6 3 1 96.77 82.98 2.67 o 7 3 1 100.85 94.15 2.36 o -7 4 1 72.67 70.41 2.39 o -6 4 1 0.10 2.16 0.68 o -5 4 1 6.22 3.74 0.43 o -4 4 1 62.88 61.44 1.25 o -3 4 1 191.31 194.23 2.32 o -2 4 1 31.38 28.99 1.03 o -1 4 1 241.19 266.42 3.91 o 0 4 1 0.42 1.24 0.44 o 1 4 1 0.71 0.97 0.51 o 2 4 1 22.88 13.86 0.79 o 3 4 1 138.54 134.74 2.10 o 4 4 1 4.00 4.61 0.78 o 5 4 1 38.75 34.37 1.63 o 6 4 1 247.30 248.17 5.24 o 7 4 1 2.85 4.67 1.09 o -7 5 1 9.42 7.16 0.68 o -6 5 1 147.71 138.00 2.65 o -5 5 1 0.00 1.72 0.75 o -4 5 1 2.84 9.06 0.70 o -3 5 1 159.63 170.51 8.04 o -2 5 1 149.55 155.94 1.31 o -1 5 1 22.44 32.81 2.00 o 1 5 1 152.90 151.78 4.43 o 2 5 1 11.76 10.52 0.71 o 3 5 1 62.37 62.26 1.82 o 4 5 1 411.16 402.15 6.63 o 5 5 1 37.52 35.88 1.69 o 6 5 1 44.47 35.70 1.91 o 7 5 1 3.16 2.16 0.81 o -7 6 1 2.03 2.58 0.44 o -6 6 1 377.63 402.63 7.75 o -5 6 1 48.43 42.83 1.04 o -4 6 1 222.66 236.95 3.68 o -3 6 1 925.79 1008.37 18.24 o -2 6 1 21.11 27.13 1.48 o -1 6 1 159.78 148.39 2.75 o 0 6 1 480.89 548.08 20.43 o 1 6 1 1.15 1.76 0.52 o 2 6 1 284.32 288.79 6.87 o 3 6 1 179.94 185.87 2.77 o 4 6 1 42.23 41.01 2.00 o 5 6 1 0.25 0.91 0.54 o 6 6 1 80.25 88.01 3.10 o -7 7 1 2.77 2.22 0.57 o -6 7 1 1.55 1.57 0.82 o -5 7 1 105.82 111.55 3.52 o -4 7 1 125.49 137.90 3.01 o -3 7 1 163.25 164.60 2.78 o -2 7 1 412.58 426.31 6.85 o -1 7 1 2.30 1.80 0.69 o 0 7 1 1106.53 1194.53 41.08 o 1 7 1 173.70 179.23 3.30 o 2 7 1 9.25 9.01 0.90 o 3 7 1 1198.20 1224.22 38.17 o 4 7 1 30.18 29.66 1.55 o 5 7 1 255.61 260.91 5.06 o 6 7 1 3.09 2.26 0.85 o -7 8 1 8.47 9.26 2.66 o -6 8 1 80.59 82.75 2.71 o -5 8 1 30.76 29.00 1.29 o -4 8 1 0.21 1.69 0.69 o -3 8 1 242.17 260.22 8.88 o -2 8 1 45.11 42.53 0.91 o -1 8 1 123.72 121.13 1.82 o 0 8 1 60.00 64.20 2.53 o 1 8 1 94.07 95.11 2.82 o 2 8 1 68.56 64.23 1.96 o 3 8 1 161.04 161.78 3.67 o 4 8 1 383.36 390.10 9.36 o 5 8 1 127.94 133.17 4.02 o -6 9 1 0.61 1.32 0.59 o -5 9 1 2.75 3.39 1.10 o -4 9 1 81.97 85.05 4.75 o -3 9 1 190.23 194.96 3.25 o -2 9 1 64.22 63.26 2.43 o -1 9 1 5.79 4.53 0.44 o 0 9 1 53.80 59.15 2.71 o 1 9 1 63.60 60.47 2.01 o 2 9 1 121.48 129.86 3.72 o 3 9 1 63.83 63.75 2.27 o 4 9 1 28.26 31.96 1.80 o 5 9 1 311.30 309.16 4.31 o -6 10 1 16.62 14.95 1.67 o -5 10 1 55.82 48.41 3.06 o -4 10 1 0.11 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