#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181048 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212868.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_2212868_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' _publ_section_title ; 1-Benzyl-3-(2-methylbenzoyl)thiourea ; _journal_coeditor_code FL2107 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1679 _journal_page_last o1680 _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 110.583 _cell_angle_beta 90.787 _cell_angle_gamma 104.671 _cell_length_a 7.3342 _cell_length_b 9.7123 _cell_length_c 11.2241 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.7187 _cod_data_source_file fl2107Isup2.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 2237.05 2154.90 50.62 o 3 0 0 838.87 837.24 28.05 o 4 0 0 0.60 1.09 0.49 o 5 0 0 175.07 187.57 2.92 o 6 0 0 6.01 5.91 0.44 o 7 0 0 24.94 26.27 0.88 o 8 0 0 9.22 9.38 0.36 o 9 0 0 7.16 6.29 0.33 o -10 1 0 0.06 0.78 0.73 o -9 1 0 28.52 28.24 0.64 o -8 1 0 1.12 2.03 0.26 o -7 1 0 19.74 20.46 0.41 o -6 1 0 32.09 33.87 0.66 o -5 1 0 75.56 71.76 1.17 o -4 1 0 151.10 148.53 3.24 o -3 1 0 3.62 9.47 0.72 o -2 1 0 1117.42 1150.81 11.68 o 1 1 0 0.70 1.78 0.33 o 2 1 0 741.94 674.12 33.28 o 3 1 0 1291.63 1280.57 66.55 o 4 1 0 278.45 272.22 6.51 o 5 1 0 31.87 38.38 1.06 o 6 1 0 145.59 152.90 6.12 o 7 1 0 3.66 3.54 0.33 o 8 1 0 9.92 9.75 0.57 o 9 1 0 7.71 6.84 0.39 o -10 2 0 3.64 3.40 0.34 o -9 2 0 39.16 37.91 0.61 o -8 2 0 59.94 56.97 1.40 o -7 2 0 406.50 404.05 8.80 o -6 2 0 45.23 43.26 0.49 o -5 2 0 2.55 2.33 0.38 o -4 2 0 276.35 299.55 2.64 o -3 2 0 195.80 198.85 2.45 o -2 2 0 633.11 631.62 20.23 o -1 2 0 2013.93 1829.89 28.09 o 0 2 0 1063.67 1009.17 14.27 o 2 2 0 161.56 163.96 1.90 o 3 2 0 91.42 97.35 2.82 o 4 2 0 150.46 155.10 8.16 o 5 2 0 108.00 104.20 4.96 o 6 2 0 8.36 10.39 0.34 o 7 2 0 1.69 1.00 0.35 o 8 2 0 38.53 34.04 1.48 o 9 2 0 6.66 4.69 0.44 o -10 3 0 9.36 9.93 0.47 o -9 3 0 2.67 4.03 0.35 o -8 3 0 38.75 39.43 0.91 o -7 3 0 195.70 203.02 2.55 o -6 3 0 181.96 183.68 3.10 o -5 3 0 276.72 282.01 3.46 o -4 3 0 17.97 29.79 0.40 o -3 3 0 388.23 503.04 10.26 o -2 3 0 53.81 57.16 1.14 o -1 3 0 106.26 104.54 1.78 o 0 3 0 1119.79 1066.32 19.08 o 1 3 0 111.20 108.82 2.18 o 2 3 0 9.41 12.79 0.28 o 3 3 0 54.90 54.45 0.45 o 4 3 0 113.74 112.17 4.60 o 5 3 0 38.76 38.63 1.74 o 6 3 0 48.21 49.49 5.17 o 7 3 0 1.01 1.27 0.33 o 8 3 0 1.80 1.65 0.34 o -10 4 0 33.80 29.81 0.88 o -9 4 0 0.82 0.46 0.35 o -8 4 0 0.03 0.40 0.25 o -7 4 0 240.35 252.49 3.29 o -6 4 0 20.40 24.62 0.61 o -5 4 0 356.25 372.71 4.80 o -4 4 0 12.39 12.98 0.37 o -3 4 0 7.16 4.13 0.24 o -2 4 0 860.20 809.78 8.71 o -1 4 0 192.14 178.83 4.12 o 0 4 0 1117.49 1125.26 20.68 o 1 4 0 2684.82 2775.68 13.22 o 2 4 0 59.07 64.96 1.05 o 3 4 0 0.04 3.52 1.19 o 4 4 0 161.75 178.13 5.94 o 5 4 0 4.01 5.07 0.28 o 6 4 0 7.88 8.96 0.49 o 7 4 0 0.58 0.74 0.32 o 8 4 0 9.73 9.84 0.44 o -10 5 0 89.71 84.21 1.14 o -9 5 0 338.92 352.75 8.32 o -8 5 0 1.69 1.46 0.27 o -7 5 0 241.77 266.61 3.81 o -6 5 0 296.83 304.64 9.86 o -5 5 0 192.70 197.62 3.12 o -4 5 0 82.84 71.09 1.88 o -3 5 0 80.38 79.46 1.12 o -2 5 0 20.75 21.99 0.82 o -1 5 0 993.40 987.22 17.05 o 0 5 0 376.18 427.55 4.56 o 1 5 0 186.30 176.30 2.11 o 2 5 0 5.43 7.85 0.24 o 3 5 0 407.77 398.15 9.41 o 4 5 0 534.25 561.49 17.30 o 5 5 0 2.52 3.63 0.53 o 6 5 0 19.40 19.83 1.46 o 7 5 0 0.81 1.54 0.34 o -9 6 0 38.75 39.22 0.63 o -8 6 0 0.01 -0.03 0.30 o -7 6 0 2.32 1.01 0.26 o -6 6 0 129.05 148.64 3.40 o -5 6 0 62.11 57.69 1.69 o -4 6 0 207.48 221.14 5.63 o -3 6 0 302.83 318.59 5.81 o -2 6 0 5.66 2.31 0.22 o -1 6 0 990.28 1024.45 17.12 o 0 6 0 229.30 241.12 2.89 o 1 6 0 6.56 8.38 1.50 o 2 6 0 198.32 210.44 6.04 o 3 6 0 5.39 3.97 0.27 o 4 6 0 9.23 10.50 0.49 o 5 6 0 123.29 128.09 5.81 o 6 6 0 1.99 1.63 0.38 o 7 6 0 52.98 52.74 5.11 o -9 7 0 3.42 3.94 0.27 o -8 7 0 57.98 61.17 2.14 o -7 7 0 1.50 1.57 0.31 o -6 7 0 3.14 3.22 0.29 o -5 7 0 165.23 163.84 5.13 o -4 7 0 62.89 64.30 1.21 o -3 7 0 130.45 127.18 2.28 o -2 7 0 47.02 51.34 1.39 o -1 7 0 120.82 122.41 2.85 o 0 7 0 129.29 128.81 1.53 o 1 7 0 154.63 168.81 1.45 o 2 7 0 30.13 28.03 0.92 o 3 7 0 143.76 145.79 2.27 o 4 7 0 14.44 14.71 0.35 o 5 7 0 51.89 52.86 4.50 o 6 7 0 2.22 3.00 0.33 o -9 8 0 0.14 0.53 0.30 o -8 8 0 0.06 1.17 0.28 o -7 8 0 41.65 46.86 0.97 o -6 8 0 3.89 3.38 0.24 o -5 8 0 404.07 414.78 10.69 o -4 8 0 1.10 1.70 0.24 o -3 8 0 30.91 32.18 0.58 o -2 8 0 45.26 47.68 1.11 o -1 8 0 4.42 3.27 0.17 o 0 8 0 7.45 5.43 0.22 o 1 8 0 32.37 29.04 0.38 o 2 8 0 49.70 52.67 0.62 o 3 8 0 2.01 2.44 0.25 o 4 8 0 14.25 14.39 0.31 o 5 8 0 7.29 6.72 0.31 o -8 9 0 220.64 227.16 7.65 o -7 9 0 121.57 128.66 4.73 o -6 9 0 10.22 11.78 0.37 o -5 9 0 6.71 8.18 0.51 o -4 9 0 0.85 1.60 0.24 o -3 9 0 21.21 19.59 0.47 o -2 9 0 1.68 1.68 0.21 o -1 9 0 13.32 13.69 0.36 o 0 9 0 3.58 3.82 0.27 o 1 9 0 34.10 34.07 0.33 o 2 9 0 0.21 0.30 0.26 o 3 9 0 4.38 5.00 0.29 o 4 9 0 115.21 108.66 2.81 o -8 10 0 84.46 76.93 2.40 o -7 10 0 19.37 25.58 1.24 o -6 10 0 400.95 420.98 14.35 o -5 10 0 95.96 98.44 4.07 o -4 10 0 132.66 134.92 2.96 o -3 10 0 14.77 18.91 0.30 o -2 10 0 55.80 59.47 1.61 o -1 10 0 0.61 1.49 0.28 o 0 10 0 4.10 6.38 0.25 o 1 10 0 1.16 2.00 0.20 o 2 10 0 0.01 0.19 0.23 o 3 10 0 30.10 31.25 0.58 o -7 11 0 59.69 57.21 2.22 o -6 11 0 72.45 72.36 2.60 o -5 11 0 16.33 15.46 0.28 o -4 11 0 62.80 62.81 1.47 o -3 11 0 48.47 49.73 0.86 o -2 11 0 0.85 0.87 0.25 o -1 11 0 2.26 2.94 0.31 o 0 11 0 21.24 21.60 0.38 o 1 11 0 9.41 10.94 0.38 o 2 11 0 4.10 3.24 0.28 o -5 12 0 15.33 14.82 0.36 o -4 12 0 71.44 65.84 1.27 o -3 12 0 0.21 0.43 0.22 o -2 12 0 2.96 2.46 0.32 o -1 12 0 77.35 70.16 1.24 o 0 12 0 33.43 33.33 0.89 o 0 -12 1 0.04 0.04 0.29 o 1 -12 1 12.11 11.70 0.54 o 2 -12 1 66.09 71.23 1.84 o 3 -12 1 4.46 5.02 0.26 o 4 -12 1 6.09 6.97 0.29 o 5 -12 1 6.78 6.10 0.27 o 6 -12 1 0.45 0.50 0.28 o -2 -11 1 25.97 22.25 0.56 o -1 -11 1 13.83 12.02 0.30 o 0 -11 1 18.56 17.63 0.33 o 1 -11 1 0.00 0.21 0.26 o 2 -11 1 104.46 101.44 1.38 o 3 -11 1 9.04 9.62 0.26 o 4 -11 1 6.55 6.21 0.26 o 5 -11 1 15.75 13.45 0.41 o 6 -11 1 6.39 7.42 0.39 o 7 -11 1 13.91 14.57 0.37 o -4 -10 1 0.96 1.76 0.30 o -3 -10 1 37.78 38.06 0.52 o -2 -10 1 6.30 6.76 0.25 o -1 -10 1 36.50 32.03 0.34 o 0 -10 1 24.64 24.84 0.46 o 1 -10 1 36.17 34.57 0.99 o 2 -10 1 7.06 5.34 0.20 o 3 -10 1 61.37 66.86 1.49 o 4 -10 1 5.00 4.81 0.21 o 5 -10 1 64.46 67.32 2.35 o 6 -10 1 10.40 11.60 0.51 o 7 -10 1 9.25 11.25 0.41 o 8 -10 1 67.83 63.93 1.77 o -5 -9 1 6.11 5.39 0.38 o -4 -9 1 1.73 1.86 0.31 o -3 -9 1 5.99 6.25 0.28 o -2 -9 1 290.28 286.29 7.19 o -1 -9 1 17.04 15.00 0.35 o 0 -9 1 0.22 0.47 0.21 o 1 -9 1 156.42 171.09 4.08 o 2 -9 1 11.62 13.16 0.28 o 3 -9 1 106.39 113.68 2.40 o 4 -9 1 15.48 19.54 0.62 o 5 -9 1 26.63 25.31 0.94 o 6 -9 1 34.26 35.14 0.92 o 7 -9 1 110.93 114.46 3.35 o 8 -9 1 0.03 0.18 0.26 o -6 -8 1 6.24 5.91 0.51 o -5 -8 1 23.99 21.41 0.76 o -4 -8 1 20.16 22.61 0.64 o 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275.91 5.60 o 2 -6 1 337.26 326.49 7.20 o 3 -6 1 0.15 1.19 0.20 o 4 -6 1 98.26 104.63 2.08 o 5 -6 1 14.79 11.82 0.34 o 6 -6 1 242.84 248.29 5.20 o 7 -6 1 16.72 18.20 0.33 o 8 -6 1 13.93 14.36 0.29 o 9 -6 1 0.10 0.49 0.29 o -8 -5 1 0.39 0.35 0.75 o -7 -5 1 38.15 40.78 2.83 o -6 -5 1 17.64 17.07 1.18 o -5 -5 1 43.95 45.16 1.50 o -4 -5 1 235.30 254.64 9.44 o -3 -5 1 11.08 13.46 0.41 o -2 -5 1 25.00 18.28 0.65 o -1 -5 1 681.54 662.98 18.70 o 0 -5 1 255.21 289.09 6.62 o 1 -5 1 235.48 240.99 3.99 o 2 -5 1 1861.65 1944.07 33.04 o 3 -5 1 14.38 16.93 0.30 o 4 -5 1 352.16 373.53 6.00 o 5 -5 1 309.92 316.84 3.32 o 6 -5 1 0.03 -0.13 0.30 o 7 -5 1 80.88 90.26 2.22 o 8 -5 1 0.93 1.47 0.38 o 9 -5 1 17.18 16.60 0.37 o 10 -5 1 14.75 15.04 0.39 o -8 -4 1 35.18 34.54 2.12 o -7 -4 1 19.85 22.36 1.19 o -6 -4 1 24.08 27.33 0.52 o -5 -4 1 0.39 0.61 0.31 o -4 -4 1 37.16 36.35 1.42 o -3 -4 1 90.65 85.13 1.81 o -2 -4 1 107.24 115.28 0.66 o -1 -4 1 254.19 279.80 2.72 o 0 -4 1 167.10 151.59 2.99 o 1 -4 1 173.88 198.40 2.08 o 2 -4 1 3325.61 3164.19 67.08 o 3 -4 1 254.94 274.98 2.28 o 4 -4 1 12.72 10.10 0.27 o 5 -4 1 131.43 147.76 3.85 o 6 -4 1 168.90 164.38 1.86 o 7 -4 1 188.91 205.04 2.46 o 8 -4 1 145.15 154.37 2.75 o 9 -4 1 2.28 2.44 0.29 o 10 -4 1 79.43 73.55 0.66 o -8 -3 1 47.57 41.24 0.59 o -7 -3 1 8.62 7.94 0.56 o -6 -3 1 10.88 9.67 0.54 o -5 -3 1 21.72 21.02 0.73 o -4 -3 1 27.54 23.16 0.99 o -3 -3 1 314.16 320.04 10.70 o -2 -3 1 140.78 131.62 3.26 o -1 -3 1 19.59 26.56 0.61 o 1 -3 1 35.48 30.47 0.61 o 2 -3 1 7.69 5.46 0.24 o 3 -3 1 743.71 752.28 10.54 o 4 -3 1 64.53 61.65 1.05 o 5 -3 1 163.51 163.39 1.42 o 6 -3 1 1226.05 1271.08 24.32 o 7 -3 1 24.89 26.13 0.38 o 8 -3 1 155.22 166.68 5.41 o 9 -3 1 5.43 4.69 0.35 o 10 -3 1 54.40 49.60 1.47 o -9 -2 1 15.26 14.71 0.71 o -8 -2 1 2.54 3.15 0.37 o -7 -2 1 9.21 9.88 0.35 o -6 -2 1 19.30 18.74 0.72 o -5 -2 1 69.58 81.45 2.08 o -4 -2 1 12.19 22.33 0.40 o -3 -2 1 71.38 76.78 2.86 o -2 -2 1 23.15 21.95 1.21 o -1 -2 1 1842.23 1649.01 34.20 o 0 -2 1 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782.84 13.27 o 3 0 1 42.40 32.73 0.63 o 4 0 1 347.27 396.05 13.48 o 5 0 1 50.66 51.38 2.04 o 6 0 1 2.73 2.77 0.29 o 7 0 1 17.61 16.98 0.58 o 8 0 1 3.23 3.67 0.32 o 9 0 1 26.88 26.54 1.88 o -10 1 1 19.82 16.26 0.44 o -9 1 1 1.31 1.97 0.34 o -8 1 1 138.20 129.25 2.20 o -7 1 1 581.88 562.46 10.25 o -6 1 1 21.83 21.07 0.44 o -5 1 1 217.40 220.14 3.02 o -4 1 1 378.47 408.02 6.25 o -3 1 1 315.20 322.72 5.94 o -2 1 1 1000.95 930.17 13.14 o -1 1 1 478.19 435.27 5.97 o 0 1 1 643.33 564.98 9.98 o 2 1 1 81.38 85.30 12.69 o 3 1 1 278.97 275.41 11.38 o 4 1 1 507.20 542.80 13.61 o 5 1 1 13.29 16.30 0.47 o 6 1 1 390.43 380.35 20.04 o 7 1 1 92.55 87.22 3.73 o 8 1 1 25.89 25.56 2.39 o 9 1 1 4.17 3.30 0.41 o -10 2 1 0.26 0.55 0.28 o -9 2 1 107.76 110.53 1.63 o -8 2 1 17.99 17.54 0.57 o -7 2 1 16.98 16.88 0.56 o -6 2 1 92.15 97.63 1.52 o -5 2 1 34.71 31.97 0.55 o -4 2 1 484.65 526.61 8.25 o -3 2 1 1123.07 1155.71 20.31 o -2 2 1 13.46 11.74 0.27 o -1 2 1 2098.54 1922.35 24.89 o 0 2 1 660.25 623.65 11.97 o 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