#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181048 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212867.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_2212867_Fobs loop_ _publ_author_name 'Khawar Rauf, M.' 'Badshah, Amin' 'Bolte, Michael' _publ_section_title ; 3-(3-Methoxyphenyl)-1-(2-methylbenzoyl)thiourea ; _journal_coeditor_code FL2106 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1676 _journal_page_last o1678 _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 94.835 _cell_angle_beta 92.621 _cell_angle_gamma 97.322 _cell_length_a 6.2912 _cell_length_b 10.3513 _cell_length_c 11.5578 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8235 _cod_data_source_file fl2106Isup2.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 1616.04 1362.82 13.00 o 3 0 0 1433.25 1269.23 10.79 o 4 0 0 37.22 36.25 1.51 o 5 0 0 1.26 1.45 1.06 o 6 0 0 4.21 6.16 1.10 o 7 0 0 31.38 39.03 2.14 o -7 1 0 315.81 300.70 4.27 o -6 1 0 370.61 411.36 4.95 o -5 1 0 82.77 98.06 2.30 o -4 1 0 533.01 559.61 9.66 o -3 1 0 0.05 1.33 0.58 o -2 1 0 1699.95 1576.87 18.95 o 1 1 0 83.71 70.66 1.64 o 2 1 0 22.68 23.33 1.28 o 3 1 0 595.45 675.92 6.47 o 4 1 0 116.33 116.69 2.31 o 5 1 0 0.01 0.99 1.10 o 6 1 0 248.20 259.14 3.78 o 7 1 0 26.70 33.39 2.04 o -7 2 0 5.02 5.09 1.68 o -6 2 0 13.82 15.65 1.28 o -5 2 0 40.66 40.55 2.12 o -4 2 0 795.93 871.25 7.91 o -3 2 0 10.78 14.16 1.25 o -2 2 0 1901.51 1807.28 21.42 o -1 2 0 15714.37 16526.30 218.54 o 0 2 0 472.41 432.59 18.12 o 1 2 0 441.70 367.17 3.40 o 2 2 0 244.31 223.00 8.00 o 3 2 0 172.34 192.82 4.09 o 4 2 0 91.06 87.67 1.91 o 5 2 0 12.84 12.14 1.00 o 6 2 0 96.92 92.11 2.38 o 7 2 0 9.86 9.68 1.36 o -7 3 0 56.33 55.46 4.00 o -6 3 0 146.36 155.10 5.04 o -5 3 0 48.79 55.43 1.76 o -4 3 0 7.42 10.65 0.72 o -3 3 0 72.37 69.62 1.52 o -2 3 0 1640.59 1606.33 24.59 o -1 3 0 2010.75 1980.48 97.54 o 0 3 0 455.31 418.98 7.74 o 1 3 0 125.08 111.24 1.50 o 2 3 0 21.31 27.73 0.74 o 3 3 0 375.84 394.37 14.38 o 4 3 0 60.01 56.97 2.34 o 5 3 0 115.32 118.87 2.34 o 6 3 0 111.94 102.72 2.31 o 7 3 0 10.35 6.92 1.86 o -7 4 0 0.41 0.66 1.00 o -6 4 0 68.50 73.99 2.56 o -5 4 0 86.96 82.13 2.49 o -4 4 0 1.45 1.76 0.55 o -3 4 0 928.81 992.39 23.21 o -2 4 0 647.10 699.15 17.98 o -1 4 0 274.29 277.70 11.42 o 0 4 0 1234.56 1214.14 10.91 o 1 4 0 1.78 1.47 0.37 o 2 4 0 12.80 15.65 0.73 o 3 4 0 57.32 67.12 2.46 o 4 4 0 348.92 323.92 12.39 o 5 4 0 5.15 5.75 0.97 o 6 4 0 13.66 15.97 1.53 o -7 5 0 0.78 0.91 0.89 o -6 5 0 113.90 121.13 1.82 o -5 5 0 9.35 9.93 0.75 o -4 5 0 67.71 67.12 1.43 o -3 5 0 846.50 893.83 6.13 o -2 5 0 8.96 7.31 1.38 o -1 5 0 423.80 418.49 5.53 o 0 5 0 188.93 190.75 2.83 o 1 5 0 228.15 216.00 5.48 o 2 5 0 58.98 66.10 1.02 o 3 5 0 14.31 13.77 1.72 o 4 5 0 494.64 507.34 18.13 o 5 5 0 20.90 17.93 1.15 o 6 5 0 114.57 93.35 2.47 o -7 6 0 6.83 6.25 1.11 o -6 6 0 8.81 9.97 0.95 o -5 6 0 14.04 14.95 0.89 o -4 6 0 39.58 39.00 1.31 o -3 6 0 95.99 102.97 6.36 o -2 6 0 8.08 6.64 0.82 o -1 6 0 465.19 513.47 5.30 o 0 6 0 849.26 924.49 11.13 o 1 6 0 0.01 0.88 0.42 o 2 6 0 797.05 783.39 29.52 o 3 6 0 42.72 39.69 2.94 o 4 6 0 322.74 313.62 9.68 o 5 6 0 105.37 94.94 6.92 o -6 7 0 123.44 129.92 3.66 o -5 7 0 51.29 54.04 1.55 o -4 7 0 2.20 3.21 1.00 o -3 7 0 66.79 68.22 1.19 o -2 7 0 1.23 1.28 0.50 o -1 7 0 61.98 71.92 2.48 o 0 7 0 20.52 21.78 0.65 o 1 7 0 4.94 3.86 0.50 o 2 7 0 383.68 388.39 2.40 o 3 7 0 626.70 675.76 19.97 o 4 7 0 70.82 67.59 2.23 o 5 7 0 99.79 101.95 1.33 o -6 8 0 2.21 3.12 0.77 o -5 8 0 31.20 32.65 1.23 o -4 8 0 198.62 208.39 5.12 o -3 8 0 80.27 84.48 1.20 o -2 8 0 19.42 18.86 0.74 o -1 8 0 104.90 109.25 3.13 o 0 8 0 84.55 92.81 2.87 o 1 8 0 364.42 357.02 10.12 o 2 8 0 140.61 148.93 4.51 o 3 8 0 149.53 146.85 2.62 o 4 8 0 161.54 160.17 6.98 o 5 8 0 0.69 1.71 0.72 o -5 9 0 32.92 34.63 1.07 o -4 9 0 2.20 3.44 1.14 o -3 9 0 71.02 67.19 2.33 o -2 9 0 18.63 22.25 1.13 o -1 9 0 48.22 47.69 1.04 o 0 9 0 7.27 7.27 0.67 o 1 9 0 48.90 51.74 1.00 o 2 9 0 52.36 55.89 1.32 o 3 9 0 371.18 366.19 10.64 o 4 9 0 32.86 37.37 1.16 o -5 10 0 18.09 15.28 0.88 o -4 10 0 67.68 61.86 1.22 o -3 10 0 0.89 0.32 0.70 o -2 10 0 5.85 5.95 0.74 o -1 10 0 124.31 134.54 2.83 o 0 10 0 1.42 2.82 0.98 o 1 10 0 86.11 83.87 1.18 o 2 10 0 138.01 143.57 1.56 o 3 10 0 80.87 83.61 3.21 o -4 11 0 28.77 27.78 1.05 o -3 11 0 0.25 -0.18 1.23 o -2 11 0 3.03 3.43 0.87 o -1 11 0 29.37 33.30 1.92 o 0 11 0 37.73 37.11 1.00 o 1 11 0 148.15 163.46 1.67 o 2 11 0 77.65 74.06 1.91 o -3 12 0 0.11 0.58 0.82 o -2 12 0 49.05 47.29 1.72 o -1 12 0 55.31 52.00 1.26 o 0 12 0 17.87 16.28 0.89 o 1 12 0 112.17 128.63 2.49 o -1 -12 1 52.06 54.97 1.22 o 0 -12 1 1.49 1.55 0.83 o 1 -12 1 30.76 29.78 0.92 o 2 -12 1 27.43 29.36 1.13 o 3 -12 1 11.36 10.24 0.98 o -2 -11 1 52.13 55.02 1.19 o -1 -11 1 6.59 12.62 3.81 o 0 -11 1 9.65 9.86 1.11 o 1 -11 1 26.81 28.26 0.94 o 2 -11 1 6.12 5.66 0.67 o 3 -11 1 10.57 9.12 0.73 o 4 -11 1 0.12 -0.10 0.76 o -3 -10 1 0.44 7.66 3.01 o -2 -10 1 140.20 139.17 3.33 o -1 -10 1 50.67 53.00 1.08 o 0 -10 1 55.57 53.79 1.93 o 1 -10 1 14.15 18.18 1.25 o 2 -10 1 81.28 78.85 1.30 o 3 -10 1 5.21 6.54 0.84 o 4 -10 1 70.60 74.46 2.75 o 5 -10 1 89.30 79.59 1.66 o -4 -9 1 48.62 52.09 1.81 o -3 -9 1 0.05 38.55 17.45 o -2 -9 1 501.46 526.76 11.25 o -1 -9 1 97.23 95.98 1.74 o 0 -9 1 14.69 14.12 0.69 o 1 -9 1 9.72 10.97 0.67 o 2 -9 1 129.22 130.90 3.10 o 3 -9 1 4.23 5.78 0.81 o 4 -9 1 21.21 22.02 1.56 o 5 -9 1 43.16 44.67 2.86 o -5 -8 1 14.16 19.12 1.34 o -4 -8 1 135.81 137.85 4.54 o -3 -8 1 250.14 246.61 8.63 o -2 -8 1 253.42 265.14 1.90 o -1 -8 1 307.80 305.63 4.95 o 0 -8 1 42.79 45.04 0.89 o 1 -8 1 559.07 570.21 25.53 o 2 -8 1 95.65 96.64 2.68 o 3 -8 1 0.56 1.63 0.97 o 4 -8 1 386.41 424.24 10.72 o 5 -8 1 14.29 13.31 1.25 o 6 -8 1 0.07 0.11 1.00 o -5 -7 1 0.19 6.10 2.64 o -4 -7 1 38.17 32.30 1.32 o -3 -7 1 394.92 395.44 15.83 o -2 -7 1 554.00 562.30 12.54 o -1 -7 1 105.00 114.18 1.72 o 0 -7 1 143.55 148.23 5.82 o 1 -7 1 236.94 215.84 7.72 o 2 -7 1 0.01 1.00 1.00 o 3 -7 1 195.26 193.56 5.97 o 4 -7 1 36.19 31.94 4.67 o 5 -7 1 0.21 0.83 0.79 o 6 -7 1 0.05 -0.24 0.94 o -6 -6 1 62.00 56.30 1.84 o -5 -6 1 98.14 89.21 4.50 o -4 -6 1 90.46 71.95 3.94 o -3 -6 1 391.45 414.96 15.29 o -2 -6 1 143.77 129.44 4.42 o -1 -6 1 552.05 575.40 21.13 o 0 -6 1 1072.68 1094.68 6.66 o 1 -6 1 127.88 139.87 5.35 o 2 -6 1 380.63 375.58 2.62 o 3 -6 1 253.72 249.98 5.70 o 4 -6 1 17.80 19.15 1.05 o 5 -6 1 6.01 6.49 1.00 o 6 -6 1 1.65 2.53 0.79 o 7 -6 1 0.78 1.09 1.06 o -6 -5 1 37.91 39.89 1.92 o -5 -5 1 51.60 37.59 1.42 o -4 -5 1 6.11 8.42 0.76 o -3 -5 1 114.10 119.18 2.62 o -2 -5 1 502.57 511.90 11.79 o -1 -5 1 893.65 857.27 24.16 o 0 -5 1 56.86 50.73 2.82 o 1 -5 1 66.26 74.75 1.14 o 2 -5 1 860.34 890.34 14.48 o 3 -5 1 5.55 4.15 0.66 o 4 -5 1 54.80 64.01 1.40 o 5 -5 1 62.48 68.97 2.12 o 6 -5 1 10.66 12.13 0.96 o 7 -5 1 7.43 7.55 1.19 o -6 -4 1 0.38 -0.34 0.96 o -5 -4 1 108.30 76.63 1.75 o -4 -4 1 174.93 167.67 7.11 o -3 -4 1 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412.49 6.69 o 4 -2 1 155.31 151.98 4.34 o 5 -2 1 147.34 146.49 5.42 o 6 -2 1 168.66 164.91 2.78 o 7 -2 1 0.51 0.56 1.82 o -7 -1 1 43.34 43.40 1.73 o -6 -1 1 6.88 7.15 1.43 o -5 -1 1 49.31 39.98 1.41 o -4 -1 1 317.42 300.82 3.77 o -3 -1 1 2394.07 2525.62 97.96 o -2 -1 1 413.72 423.67 5.59 o -1 -1 1 1637.70 1498.26 27.07 o 1 -1 1 448.83 370.71 9.80 o 2 -1 1 215.76 197.82 3.74 o 3 -1 1 77.06 66.72 3.30 o 4 -1 1 848.50 893.19 27.04 o 5 -1 1 2.38 2.09 0.85 o 6 -1 1 13.69 15.81 1.35 o 7 -1 1 0.17 -0.42 1.25 o -7 0 1 0.86 2.65 1.71 o -6 0 1 33.63 35.43 1.48 o -5 0 1 0.97 2.67 1.09 o -4 0 1 144.30 139.01 2.61 o -3 0 1 13.23 12.30 0.83 o -2 0 1 2.51 1.73 0.37 o -1 0 1 1490.58 1343.01 13.30 o 1 0 1 28.07 21.57 1.62 o 2 0 1 1451.35 1388.10 40.70 o 3 0 1 496.73 432.81 5.17 o 4 0 1 35.26 37.13 1.49 o 5 0 1 89.24 97.04 2.25 o 6 0 1 4.75 4.37 1.56 o 7 0 1 10.14 8.08 1.95 o -7 1 1 11.16 11.05 1.78 o -6 1 1 6.84 7.18 1.63 o -5 1 1 145.07 136.13 2.54 o -4 1 1 209.69 231.18 9.01 o -3 1 1 300.62 305.29 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34.97 35.59 1.82 o 7 3 1 12.26 15.12 1.95 o -7 4 1 22.66 22.17 1.39 o -6 4 1 0.02 -0.01 0.76 o -5 4 1 63.30 67.02 1.35 o -4 4 1 0.64 -0.28 0.59 o -3 4 1 357.80 371.02 7.56 o -2 4 1 157.89 148.39 14.99 o -1 4 1 110.21 107.75 2.01 o 0 4 1 68.28 58.29 1.40 o 1 4 1 151.81 160.43 6.23 o 2 4 1 41.44 29.41 0.86 o 3 4 1 3.27 4.40 0.48 o 4 4 1 148.54 152.48 3.25 o 5 4 1 189.69 177.04 2.86 o 6 4 1 8.99 8.57 1.65 o -7 5 1 78.59 76.63 1.73 o -6 5 1 3.05 2.21 0.88 o -5 5 1 11.96 14.32 0.87 o -4 5 1 99.91 117.35 5.01 o -3 5 1 66.63 76.08 1.56 o -2 5 1 0.54 0.83 0.67 o -1 5 1 257.20 287.25 20.39 o 0 5 1 33.03 36.15 1.05 o 1 5 1 639.43 625.33 5.94 o 2 5 1 33.72 28.39 0.63 o 3 5 1 0.01 0.34 0.56 o 4 5 1 684.69 666.31 26.28 o 5 5 1 0.03 1.02 0.82 o 6 5 1 86.11 89.10 2.07 o -7 6 1 4.90 3.68 1.14 o -6 6 1 48.99 49.07 2.18 o -5 6 1 9.31 10.51 0.83 o -4 6 1 78.46 83.43 2.69 o -3 6 1 101.81 104.05 1.72 o -2 6 1 79.43 84.97 2.21 o -1 6 1 16.61 20.41 0.83 o 0 6 1 53.49 61.02 1.06 o 1 6 1 4.41 2.76 0.50 o 2 6 1 37.88 39.45 1.32 o 3 6 1 40.80 47.01 1.99 o 4 6 1 66.99 65.26 2.67 o 5 6 1 9.29 10.48 0.95 o 6 6 1 19.81 19.27 1.88 o -6 7 1 0.90 0.02 1.42 o -5 7 1 0.04 0.11 0.67 o -4 7 1 1.84 2.15 0.65 o -3 7 1 19.96 18.36 0.71 o -2 7 1 7.56 8.83 0.69 o -1 7 1 83.65 84.51 3.67 o 0 7 1 384.97 380.75 6.59 o 1 7 1 7.08 8.26 0.62 o 2 7 1 0.03 2.21 1.18 o 3 7 1 497.77 518.59 11.48 o 4 7 1 46.80 49.90 2.52 o 5 7 1 126.13 117.87 6.30 o -6 8 1 5.21 5.50 0.89 o -5 8 1 19.97 18.12 1.12 o -4 8 1 25.25 28.06 2.10 o -3 8 1 101.58 107.17 2.45 o -2 8 1 24.46 23.41 1.55 o -1 8 1 11.07 9.86 0.66 o 0 8 1 71.61 76.13 1.32 o 1 8 1 7.79 9.18 0.72 o 2 8 1 8.29 7.99 0.90 o 3 8 1 45.10 47.78 1.63 o 4 8 1 73.14 71.37 2.35 o 5 8 1 96.78 103.10 3.34 o -5 9 1 1.82 2.52 0.90 o -4 9 1 73.39 76.32 1.58 o -3 9 1 77.69 81.56 1.10 o -2 9 1 88.62 87.45 1.39 o -1 9 1 13.21 15.25 0.73 o 0 9 1 13.26 17.30 0.70 o 1 9 1 2.78 2.00 0.56 o 2 9 1 10.48 13.50 1.81 o 3 9 1 12.39 12.24 0.68 o 4 9 1 0.10 0.54 0.75 o -5 10 1 0.00 0.46 0.79 o -4 10 1 0.04 1.14 0.60 o -3 10 1 22.20 23.12 0.92 o -2 10 1 0.02 -0.23 0.59 o -1 10 1 0.07 0.92 0.76 o 0 10 1 0.03 -0.21 0.50 o 1 10 1 50.00 51.73 1.59 o 2 10 1 40.65 40.73 1.28 o 3 10 1 6.38 5.79 0.99 o -4 11 1 12.94 13.18 0.82 o -3 11 1 13.19 12.33 0.73 o -2 11 1 1.07 1.42 0.65 o -1 11 1 38.01 31.87 0.87 o 0 11 1 10.87 12.66 0.81 o 1 11 1 46.84 50.82 1.68 o 2 11 1 0.39 4.04 2.02 o -2 12 1 9.58 8.95 0.78 o -1 12 1 0.44 0.97 0.67 o 0 12 1 132.46 129.01 3.13 o -1 -12 2 14.08 13.84 0.87 o 0 -12 2 8.78 10.59 2.23 o 1 -12 2 5.31 5.49 0.85 o 2 -12 2 23.48 19.99 1.24 o 3 -12 2 19.72 19.74 1.04 o -2 -11 2 42.07 38.95 2.11 o -1 -11 2 324.95 337.16 11.24 o 0 -11 2 0.86 0.84 0.67 o 1 -11 2 16.91 16.09 0.72 o 2 -11 2 83.65 81.66 2.81 o 3 -11 2 6.59 7.56 0.97 o 4 -11 2 27.84 31.02 1.44 o -3 -10 2 0.00 0.52 0.97 o -2 -10 2 0.29 19.36 9.57 o -1 -10 2 1.50 0.59 0.73 o 0 -10 2 8.96 7.86 0.68 o 1 -10 2 0.15 2.02 0.69 o 2 -10 2 52.76 50.96 2.59 o 3 -10 2 53.42 53.35 2.82 o 4 -10 2 23.81 26.00 1.23 o 5 -10 2 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