#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181264 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234294.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_2234294_Fobs loop_ _publ_author_name 'Abdel-Aziz, Hatem A.' 'Ghabbour, Hazem A.' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; (E)-3-Anilino-2-benzoyl-3-(methylsulfanyl)acrylonitrile ; _journal_coeditor_code IS5105 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1271 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.968 _cell_angle_gamma 90.000 _cell_length_a 8.7522 _cell_length_b 10.8464 _cell_length_c 16.1156 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8344 _cod_data_source_file is5105Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h26_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.54 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2289.32 2431.29 89.77 o 2 0 0 603.48 599.08 22.43 o 3 0 0 1063.56 1033.48 38.67 o 4 0 0 5226.36 5372.74 198.55 o 5 0 0 928.83 930.02 36.52 o 6 0 0 325.65 305.76 14.09 o 7 0 0 161.96 160.60 3.19 o 8 0 0 40.61 36.43 1.54 o 9 0 0 294.78 326.29 8.25 o 10 0 0 17.57 25.39 1.97 o 1 1 0 2522.67 2428.20 111.77 o 2 1 0 2367.17 2392.62 103.31 o 3 1 0 361.01 299.00 6.81 o 4 1 0 4.01 4.36 1.09 o 5 1 0 70.30 60.15 3.06 o 6 1 0 287.26 306.62 10.00 o 7 1 0 10.14 8.68 0.45 o 8 1 0 332.37 343.87 3.93 o 9 1 0 119.13 126.27 2.38 o 10 1 0 26.16 28.04 0.80 o 0 2 0 2634.89 2549.68 69.51 o 1 2 0 0.02 6.53 1.12 o 2 2 0 2302.87 2245.69 81.39 o 3 2 0 143.32 157.02 4.27 o 4 2 0 636.01 663.57 18.22 o 5 2 0 196.63 202.04 9.89 o 6 2 0 74.78 84.66 11.34 o 7 2 0 101.66 102.08 1.76 o 8 2 0 95.27 97.30 1.84 o 9 2 0 0.26 0.41 0.21 o 10 2 0 3.72 5.35 0.90 o 1 3 0 1864.41 1847.42 35.42 o 2 3 0 866.76 915.89 17.64 o 3 3 0 779.44 840.32 23.00 o 4 3 0 52.13 51.07 2.71 o 5 3 0 6.79 9.30 1.34 o 6 3 0 20.27 22.86 1.66 o 7 3 0 7.86 6.87 0.39 o 8 3 0 86.88 99.78 1.85 o 9 3 0 17.64 17.85 0.56 o 0 4 0 6385.25 6262.84 169.45 o 1 4 0 50.91 60.36 1.91 o 2 4 0 1546.68 1453.32 47.67 o 3 4 0 726.85 823.06 30.86 o 4 4 0 1110.67 1052.46 33.06 o 5 4 0 92.70 108.98 5.48 o 6 4 0 549.58 525.73 6.12 o 7 4 0 91.79 93.51 2.17 o 8 4 0 101.60 99.30 1.70 o 9 4 0 25.46 27.02 0.71 o 1 5 0 917.70 961.13 25.59 o 2 5 0 2523.57 2907.33 109.61 o 3 5 0 1423.58 1434.14 56.57 o 4 5 0 359.91 362.27 17.30 o 5 5 0 253.26 244.81 13.41 o 6 5 0 162.52 164.09 2.55 o 7 5 0 220.17 226.80 3.46 o 8 5 0 171.30 168.97 2.94 o 9 5 0 2.30 0.90 0.21 o 0 6 0 262.01 266.81 10.68 o 1 6 0 45.91 62.70 3.02 o 2 6 0 129.09 144.59 8.01 o 3 6 0 186.84 202.40 10.10 o 4 6 0 214.63 183.13 9.78 o 5 6 0 37.08 38.78 1.02 o 6 6 0 175.33 188.11 2.78 o 7 6 0 14.29 14.44 0.55 o 8 6 0 13.16 17.22 0.55 o 9 6 0 2.02 0.66 0.21 o 1 7 0 61.76 68.46 3.40 o 2 7 0 42.15 48.17 3.07 o 3 7 0 0.18 1.64 1.64 o 4 7 0 31.71 34.10 1.20 o 5 7 0 102.66 100.14 1.49 o 6 7 0 51.78 43.27 1.02 o 7 7 0 2.75 0.86 0.23 o 8 7 0 50.55 52.90 1.08 o 1 8 0 68.54 74.27 4.16 o 2 8 0 139.17 125.75 2.82 o 3 8 0 0.63 0.73 0.64 o 4 8 0 70.99 65.57 1.49 o 5 8 0 14.38 11.93 0.70 o 6 8 0 21.12 25.06 0.72 o 7 8 0 0.08 0.34 0.21 o 8 8 0 39.72 39.15 1.64 o 1 9 0 215.54 199.94 2.81 o 2 9 0 24.59 23.70 0.95 o 3 9 0 61.89 63.45 1.52 o 4 9 0 3.22 2.17 0.55 o 5 9 0 42.50 41.81 1.00 o 6 9 0 27.69 30.68 0.94 o 7 9 0 32.79 35.88 1.58 o 0 10 0 2709.78 2618.32 37.45 o 1 10 0 390.66 376.68 5.09 o 2 10 0 43.03 44.63 1.16 o 3 10 0 36.84 38.38 1.45 o 4 10 0 305.11 294.22 5.09 o 5 10 0 0.79 0.28 0.59 o 6 10 0 26.62 27.80 2.19 o 1 11 0 2.92 2.64 0.60 o 2 11 0 19.12 19.92 0.83 o 3 11 0 38.62 38.86 1.13 o 4 11 0 26.82 26.43 0.82 o 5 11 0 8.72 9.96 0.72 o 0 12 0 0.38 1.03 0.79 o 1 12 0 3.66 3.52 0.64 o 2 12 0 64.06 59.96 1.20 o 3 12 0 2.83 3.09 0.51 o -10 1 1 222.25 229.94 4.98 o -9 1 1 62.24 64.33 2.62 o -8 1 1 0.38 3.81 0.82 o -7 1 1 5.48 5.84 0.39 o -6 1 1 378.50 359.56 11.34 o -5 1 1 169.30 211.17 7.03 o -4 1 1 3393.44 3577.27 76.79 o -3 1 1 1865.94 2059.42 39.06 o -2 1 1 273.82 284.47 6.42 o -1 1 1 5.78 23.64 0.80 o 0 1 1 1606.07 1661.30 36.38 o 1 1 1 174.24 191.21 5.61 o 2 1 1 1808.53 1682.54 62.22 o 3 1 1 412.14 361.65 10.42 o 4 1 1 264.32 246.60 11.01 o 5 1 1 1221.73 1322.46 34.71 o 6 1 1 98.97 90.54 4.26 o 7 1 1 90.22 91.07 1.35 o 8 1 1 67.53 67.45 1.14 o 9 1 1 1.45 1.51 0.22 o 10 1 1 9.73 6.49 0.45 o -10 2 1 0.07 0.38 0.21 o -9 2 1 44.01 47.36 2.28 o -8 2 1 4.99 3.92 0.36 o -7 2 1 75.00 69.63 1.53 o -6 2 1 36.82 31.96 3.72 o -5 2 1 87.91 93.76 3.01 o -4 2 1 292.86 309.01 9.55 o -3 2 1 2139.84 2284.25 43.43 o -2 2 1 15947.68 15239.99 332.78 o -1 2 1 1945.13 1916.52 42.00 o 0 2 1 10.27 19.43 0.66 o 1 2 1 3826.64 3691.01 80.83 o 2 2 1 8911.55 7826.07 319.09 o 3 2 1 112.91 137.62 8.79 o 4 2 1 1447.89 1310.81 42.38 o 5 2 1 6.10 9.85 2.19 o 6 2 1 1063.97 1056.85 29.68 o 7 2 1 396.51 403.59 4.57 o 8 2 1 3.23 3.95 0.54 o 9 2 1 20.13 18.07 0.56 o -10 3 1 159.22 162.12 5.16 o -9 3 1 8.58 7.77 0.39 o -8 3 1 6.24 6.72 0.49 o -7 3 1 21.21 16.94 0.63 o -6 3 1 1192.68 1159.73 55.39 o -5 3 1 313.99 319.18 10.32 o -4 3 1 1578.03 1726.83 46.64 o -3 3 1 71.97 66.20 2.46 o -2 3 1 941.69 1015.83 22.53 o -1 3 1 2995.45 3039.47 66.78 o 0 3 1 4380.92 4414.05 96.88 o 1 3 1 3290.09 3246.97 71.32 o 2 3 1 239.27 229.14 6.76 o 3 3 1 840.60 923.71 25.85 o 4 3 1 714.43 711.46 25.13 o 5 3 1 973.34 997.57 39.50 o 6 3 1 145.67 148.93 2.30 o 7 3 1 5.39 4.82 0.39 o 8 3 1 8.36 7.31 0.40 o 9 3 1 2.03 1.97 0.32 o -9 4 1 14.24 14.05 0.49 o -8 4 1 1.24 0.81 0.30 o -7 4 1 70.96 63.46 2.75 o -6 4 1 224.50 208.47 2.97 o -5 4 1 8.68 8.64 1.64 o -4 4 1 117.36 123.06 5.16 o -3 4 1 497.72 594.94 17.08 o -2 4 1 42.29 49.05 19.20 o -1 4 1 90.28 122.48 3.32 o 0 4 1 85.86 105.99 2.94 o 1 4 1 672.86 725.56 19.31 o 2 4 1 1504.95 1654.86 63.35 o 3 4 1 909.50 900.44 25.34 o 4 4 1 229.55 277.73 9.40 o 5 4 1 24.77 20.58 3.17 o 6 4 1 133.97 120.23 1.91 o 7 4 1 8.44 6.62 0.57 o 8 4 1 187.20 196.42 3.12 o 9 4 1 33.36 30.14 0.72 o -9 5 1 1.72 2.55 0.35 o -8 5 1 37.86 41.71 0.93 o -7 5 1 6.09 7.78 0.58 o -6 5 1 4.05 6.39 1.49 o -5 5 1 5.69 4.38 2.41 o -4 5 1 47.08 54.75 5.58 o -3 5 1 193.67 198.44 10.44 o -2 5 1 568.56 617.14 14.36 o -1 5 1 0.97 0.76 0.45 o 0 5 1 18.82 23.76 1.01 o 1 5 1 29.28 42.49 4.11 o 2 5 1 76.15 58.74 2.74 o 3 5 1 613.31 594.95 25.17 o 4 5 1 86.47 85.15 6.47 o 5 5 1 5.27 4.29 1.73 o 6 5 1 15.53 15.28 0.84 o 7 5 1 0.58 0.65 0.34 o 8 5 1 6.64 7.36 0.38 o 9 5 1 1.71 2.39 0.75 o -9 6 1 11.43 12.57 0.40 o -8 6 1 0.05 0.50 0.21 o -7 6 1 55.95 56.83 1.36 o -6 6 1 11.31 13.70 0.56 o -5 6 1 236.30 230.77 2.87 o -4 6 1 151.85 146.26 7.35 o -3 6 1 6.69 7.22 2.08 o -2 6 1 1.08 3.06 1.42 o -1 6 1 60.57 80.10 3.63 o 0 6 1 873.59 880.77 34.83 o 1 6 1 76.65 73.01 4.66 o 2 6 1 238.24 249.73 12.21 o 3 6 1 4.91 3.72 1.31 o 4 6 1 9.14 11.16 2.63 o 5 6 1 17.35 15.76 0.54 o 6 6 1 175.10 186.10 2.78 o 7 6 1 22.27 20.03 0.66 o 8 6 1 74.31 91.58 1.51 o -8 7 1 27.73 24.53 0.93 o -7 7 1 1.19 0.96 0.21 o -6 7 1 391.16 397.44 5.03 o -5 7 1 288.26 287.80 3.47 o -4 7 1 127.36 121.66 1.93 o -3 7 1 45.53 40.18 3.61 o -1 7 1 515.64 565.68 15.25 o 0 7 1 240.21 216.94 6.65 o 1 7 1 403.76 430.21 19.53 o 2 7 1 197.80 182.32 10.43 o 3 7 1 16.21 16.41 1.97 o 4 7 1 232.19 203.59 2.44 o 5 7 1 146.71 135.55 1.72 o 6 7 1 40.69 42.53 1.02 o 7 7 1 3.67 3.01 0.30 o 8 7 1 14.09 18.41 0.55 o -8 8 1 1.55 1.41 0.38 o -7 8 1 8.87 7.93 0.39 o -6 8 1 7.28 7.61 0.38 o -5 8 1 0.76 0.65 0.28 o -4 8 1 2.48 3.31 0.61 o -3 8 1 94.08 87.22 3.26 o -2 8 1 316.39 267.71 8.44 o -1 8 1 19.18 17.29 3.39 o 0 8 1 54.87 57.67 2.93 o 1 8 1 3.55 7.11 2.41 o 2 8 1 142.97 132.53 2.38 o 3 8 1 104.47 90.65 1.61 o 4 8 1 79.02 68.81 1.57 o 5 8 1 49.59 33.05 0.68 o 6 8 1 347.77 318.21 7.77 o 7 8 1 8.43 8.63 0.38 o -7 9 1 5.42 3.78 0.54 o -6 9 1 23.67 23.74 0.95 o -5 9 1 91.28 79.87 1.29 o -4 9 1 59.80 49.90 1.12 o -3 9 1 30.95 31.99 1.15 o -2 9 1 72.89 72.32 1.84 o -1 9 1 32.95 31.37 1.09 o 0 9 1 3.43 3.80 0.57 o 1 9 1 59.68 63.92 1.98 o 2 9 1 7.96 7.78 1.26 o 3 9 1 8.30 6.45 0.57 o 4 9 1 63.66 60.08 1.43 o 5 9 1 37.92 36.00 0.95 o 6 9 1 5.40 5.33 0.75 o 7 9 1 9.84 4.82 0.67 o -6 10 1 27.11 25.08 0.97 o -5 10 1 1.88 1.82 0.68 o -4 10 1 77.48 69.25 2.32 o -3 10 1 8.51 6.74 0.79 o -2 10 1 140.34 142.94 2.30 o -1 10 1 18.70 18.34 0.87 o 0 10 1 133.25 136.92 2.23 o 1 10 1 1.76 1.67 0.65 o 2 10 1 38.30 33.44 0.99 o 3 10 1 6.72 9.10 0.68 o 4 10 1 19.32 21.74 0.86 o 5 10 1 0.18 0.78 0.67 o 6 10 1 9.35 8.24 1.01 o -5 11 1 1.31 0.99 0.54 o -4 11 1 78.43 85.51 1.61 o -3 11 1 42.81 42.93 1.44 o -2 11 1 35.82 33.48 1.28 o -1 11 1 11.02 12.76 0.78 o 0 11 1 19.70 22.15 0.80 o 1 11 1 13.69 15.54 1.04 o 2 11 1 8.21 11.38 0.66 o 3 11 1 0.95 0.79 0.47 o 4 11 1 43.58 47.03 1.09 o 5 11 1 43.00 43.84 1.04 o -4 12 1 10.87 11.07 0.63 o -3 12 1 12.93 15.63 0.74 o -2 12 1 111.75 117.15 2.12 o -1 12 1 1.73 1.45 0.55 o 0 12 1 36.84 40.73 1.23 o 1 12 1 0.19 0.53 0.50 o 2 12 1 41.83 46.33 1.72 o 3 12 1 2.13 2.52 0.46 o -10 0 2 83.47 88.55 3.62 o -9 0 2 1.91 1.75 1.42 o -8 0 2 2.12 0.88 1.21 o -7 0 2 326.02 309.13 5.52 o -6 0 2 845.38 827.15 33.05 o -5 0 2 1748.77 1689.58 64.04 o -4 0 2 1907.54 1936.00 72.60 o -3 0 2 20.34 26.08 2.15 o -2 0 2 13805.76 13569.38 502.29 o -1 0 2 2839.64 2648.55 71.84 o 0 0 2 1527.43 1454.70 54.21 o 1 0 2 5353.07 4706.98 180.66 o 2 0 2 100.17 108.75 4.28 o 5 0 2 32.95 27.00 4.65 o 6 0 2 7.93 4.31 1.73 o 7 0 2 3.31 2.89 0.31 o 8 0 2 1.94 1.97 0.32 o 9 0 2 31.30 31.78 2.52 o -10 1 2 32.79 30.27 1.55 o -9 1 2 0.36 1.03 0.31 o -8 1 2 241.01 252.56 4.05 o -7 1 2 313.57 313.29 4.64 o -5 1 2 5.48 9.60 1.07 o -4 1 2 1364.43 1527.95 28.83 o -3 1 2 604.95 649.27 16.44 o -2 1 2 1184.84 1283.36 28.35 o -1 1 2 2966.35 2824.58 54.24 o 0 1 2 1631.90 1686.65 32.45 o 1 1 2 3595.72 3367.08 73.52 o 2 1 2 3842.62 3383.77 91.97 o 3 1 2 1093.50 1062.95 24.08 o 4 1 2 1011.50 895.54 58.13 o 5 1 2 180.72 183.71 10.65 o 6 1 2 399.18 367.27 7.58 o 7 1 2 152.98 147.15 1.96 o 8 1 2 40.20 41.13 1.04 o 9 1 2 9.59 9.66 0.62 o -10 2 2 89.59 90.19 1.94 o -9 2 2 4.65 6.46 0.51 o -8 2 2 115.07 111.87 2.01 o -7 2 2 142.40 161.91 2.54 o -6 2 2 58.09 62.20 3.37 o -5 2 2 31.03 35.98 1.72 o -4 2 2 41.68 65.25 2.23 o -3 2 2 117.22 131.37 2.92 o -2 2 2 1338.60 1381.44 30.84 o -1 2 2 5.21 5.25 0.79 o 0 2 2 219.82 252.04 5.92 o 1 2 2 7846.21 7367.44 160.92 o 2 2 2 912.95 804.98 18.35 o 3 2 2 1110.25 1196.11 35.79 o 4 2 2 94.97 95.73 3.31 o 5 2 2 743.61 792.16 31.88 o 6 2 2 210.73 199.93 2.90 o 7 2 2 15.27 16.69 0.51 o 8 2 2 15.36 15.44 0.43 o 9 2 2 38.85 43.40 1.93 o -10 3 2 0.26 1.11 0.44 o -9 3 2 16.94 13.73 0.49 o -8 3 2 7.90 6.22 0.63 o -7 3 2 345.95 366.78 7.48 o -6 3 2 1625.53 1716.23 66.11 o -5 3 2 40.61 44.69 3.13 o -4 3 2 76.90 63.56 2.45 o -3 3 2 131.45 154.68 3.98 o -2 3 2 446.60 453.99 10.82 o -1 3 2 530.33 513.24 11.71 o 0 3 2 3.23 4.33 0.32 o 1 3 2 4679.79 4827.12 105.87 o 2 3 2 2960.07 2894.64 63.78 o 3 3 2 777.44 811.96 48.83 o 4 3 2 15.32 15.19 1.31 o 5 3 2 128.18 123.28 7.24 o 6 3 2 320.66 307.86 3.46 o 7 3 2 104.26 107.09 1.52 o 8 3 2 27.21 27.82 0.81 o 9 3 2 3.09 2.64 0.29 o -9 4 2 13.00 15.69 0.58 o -8 4 2 93.91 101.80 1.71 o -7 4 2 4.43 4.93 0.39 o -6 4 2 790.27 760.82 8.82 o -5 4 2 549.46 568.59 22.12 o -4 4 2 45.83 57.93 3.07 o -3 4 2 152.08 198.53 4.93 o -2 4 2 954.60 1053.58 23.42 o -1 4 2 1840.05 1999.35 44.31 o 0 4 2 38.95 31.97 1.15 o 1 4 2 736.09 790.68 17.71 o 2 4 2 230.17 242.05 11.45 o 3 4 2 173.67 152.56 5.32 o 4 4 2 12.67 15.42 2.68 o 5 4 2 92.42 87.01 6.03 o 6 4 2 3.84 1.96 0.30 o 7 4 2 6.47 6.28 0.56 o 8 4 2 39.26 36.83 1.11 o 9 4 2 26.87 27.19 0.93 o -9 5 2 22.21 23.56 0.67 o -8 5 2 47.94 47.35 1.10 o -7 5 2 32.14 29.88 0.91 o -6 5 2 37.75 41.54 2.34 o -5 5 2 13.48 8.21 2.74 o -4 5 2 242.94 220.79 11.00 o -3 5 2 22.95 21.47 5.96 o -2 5 2 951.03 959.79 22.08 o -1 5 2 3.46 6.89 0.54 o 0 5 2 1302.09 1346.15 29.93 o 1 5 2 1721.22 1962.14 52.28 o 2 5 2 3460.06 3454.51 130.89 o 3 5 2 6.88 6.35 1.53 o 4 5 2 190.67 165.71 7.58 o 5 5 2 51.19 44.14 0.90 o 6 5 2 90.69 79.54 1.80 o 7 5 2 12.91 9.36 0.47 o 8 5 2 65.98 69.97 1.90 o 9 5 2 20.12 19.49 0.53 o -9 6 2 12.46 10.52 0.38 o -8 6 2 36.70 37.46 0.89 o -7 6 2 44.86 48.40 2.91 o -6 6 2 269.60 262.07 3.90 o -5 6 2 388.35 370.33 4.49 o -4 6 2 6.89 9.08 2.84 o -3 6 2 149.20 163.62 6.69 o -2 6 2 847.09 871.45 21.00 o -1 6 2 279.57 267.18 6.81 o 0 6 2 12.34 11.37 1.23 o 1 6 2 387.50 427.62 16.33 o 2 6 2 524.90 547.29 22.68 o 3 6 2 43.16 56.06 3.94 o 4 6 2 415.28 448.10 35.37 o 5 6 2 462.90 436.99 4.64 o 6 6 2 15.00 12.74 0.84 o 7 6 2 10.25 12.32 0.54 o 8 6 2 7.76 5.71 0.73 o -8 7 2 0.42 2.37 0.21 o -7 7 2 112.02 108.25 1.93 o -6 7 2 80.13 70.89 1.65 o -5 7 2 118.64 121.90 2.26 o -4 7 2 5.85 6.95 0.45 o -3 7 2 49.61 41.94 4.38 o -2 7 2 10.98 11.93 2.41 o -1 7 2 91.51 84.35 3.34 o 0 7 2 171.19 182.01 5.92 o 1 7 2 1.28 4.16 1.31 o 2 7 2 29.07 29.12 4.27 o 3 7 2 312.28 307.28 8.02 o 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