#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181306 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238499.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_2238499_Fobs loop_ _publ_author_name 'El-Hiti, Gamal A.' 'Smith, Keith' 'Balakit, Asim A.' 'Masmali, Ali' 'Kariuki, Benson M.' _publ_section_title ; (E)-3-(4-Bromo-5-methylthiophen-2-yl)acrylonitrile ; _journal_coeditor_code HG5330 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1385 _journal_volume 69 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.1347 _cell_length_b 7.1124 _cell_length_c 19.8245 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7710 _cod_data_source_file hg5330Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks1109 in P 212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 3265.14 3411.07 192.62 o 6 0 0 819.96 824.78 96.53 o 1 1 0 549.16 481.21 28.46 o 2 1 0 1432.20 1541.93 62.73 o 3 1 0 1374.59 1425.49 59.65 o 4 1 0 3441.41 3911.62 200.56 o 5 1 0 508.92 567.31 40.05 o 6 1 0 3.31 -10.92 12.49 o 7 1 0 0.50 7.99 16.16 o 0 2 0 871.62 870.10 51.89 o 1 2 0 6061.94 5908.36 270.75 o 2 2 0 277.04 252.15 12.14 o 3 2 0 2747.58 3088.72 124.98 o 4 2 0 10.46 15.84 7.14 o 5 2 0 989.06 1181.12 59.64 o 6 2 0 41.69 30.99 10.33 o 7 2 0 777.79 939.72 64.09 o 1 3 0 3928.97 3892.10 110.46 o 2 3 0 4610.50 4659.33 152.79 o 3 3 0 1149.67 1129.49 58.72 o 4 3 0 151.48 123.52 18.58 o 5 3 0 280.23 295.51 20.44 o 6 3 0 52.09 34.04 11.21 o 7 3 0 134.93 130.49 15.19 o 0 4 0 6800.37 7073.41 403.38 o 1 4 0 388.05 384.43 15.09 o 2 4 0 4555.96 4706.85 193.59 o 3 4 0 564.59 533.22 53.95 o 4 4 0 3.46 -6.44 6.44 o 5 4 0 0.56 9.50 15.98 o 6 4 0 1587.94 1812.49 142.08 o 7 4 0 35.82 53.66 31.78 o 1 5 0 35.71 36.32 9.51 o 2 5 0 387.76 396.02 19.55 o 3 5 0 1686.15 1723.90 82.97 o 4 5 0 1160.63 1247.79 99.64 o 5 5 0 467.68 471.90 58.99 o 6 5 0 162.77 152.00 15.39 o 0 6 0 236.80 251.83 25.04 o 1 6 0 3198.37 3288.92 130.24 o 2 6 0 1.35 6.46 5.14 o 3 6 0 187.97 161.38 44.15 o 4 6 0 1.87 0.00 7.71 o 5 6 0 22.97 56.58 16.90 o 6 6 0 0.40 -12.86 15.43 o 1 7 0 12.19 13.96 15.80 o 2 7 0 552.03 595.77 70.10 o 3 7 0 910.50 867.31 71.87 o 4 7 0 339.28 295.70 29.09 o 5 7 0 631.48 562.21 36.15 o 0 8 0 248.70 238.11 34.59 o 1 8 0 99.57 56.25 16.18 o 2 8 0 1034.31 993.64 85.12 o 3 8 0 57.75 38.59 16.54 o 1 9 0 75.69 63.22 17.27 o 1 0 1 942.55 851.15 34.76 o 2 0 1 11319.20 11588.70 645.56 o 3 0 1 1945.35 2196.19 197.57 o 4 0 1 3210.55 3474.56 178.76 o 5 0 1 987.16 1057.30 54.02 o 6 0 1 1282.23 1365.86 110.32 o 7 0 1 153.61 160.32 18.72 o -7 1 1 165.86 184.17 21.97 o -6 1 1 1229.19 1386.44 111.98 o -5 1 1 729.43 794.95 44.39 o -4 1 1 352.90 390.64 32.09 o -3 1 1 817.70 913.38 55.41 o -2 1 1 2836.94 2786.31 157.22 o -1 1 1 3951.86 3512.40 139.86 o 0 1 1 169.93 182.76 5.56 o 1 1 1 3615.00 3411.96 141.97 o 2 1 1 2436.46 2463.23 140.94 o 3 1 1 694.95 788.77 33.90 o 4 1 1 285.14 293.78 18.26 o 5 1 1 551.64 615.09 57.80 o 6 1 1 1088.02 1126.64 92.23 o 7 1 1 248.80 258.76 27.17 o -7 2 1 25.83 32.32 11.56 o -6 2 1 167.68 167.33 28.51 o -5 2 1 2865.86 3367.37 178.71 o -4 2 1 125.61 110.07 23.36 o -3 2 1 8158.56 9028.17 506.26 o -2 2 1 428.72 513.31 31.65 o -1 2 1 967.56 1020.11 42.44 o 0 2 1 63.22 107.46 3.84 o 1 2 1 1094.64 1140.53 67.80 o 2 2 1 529.71 588.85 35.60 o 3 2 1 8532.47 8853.14 570.87 o 4 2 1 145.16 136.35 10.93 o 5 2 1 2681.62 3107.21 150.11 o 6 2 1 160.30 147.93 17.29 o 7 2 1 22.12 28.25 12.15 o -7 3 1 216.36 225.50 16.64 o -6 3 1 178.19 169.77 19.68 o -5 3 1 653.46 698.81 41.19 o -4 3 1 699.36 742.99 70.29 o -3 3 1 203.53 226.48 14.21 o -2 3 1 269.23 267.65 22.13 o -1 3 1 3849.18 3426.20 135.75 o 1 3 1 3521.92 3305.24 121.81 o 2 3 1 384.46 345.46 13.30 o 3 3 1 305.40 313.83 20.46 o 4 3 1 719.38 751.00 38.33 o 5 3 1 501.49 484.09 41.32 o 6 3 1 139.45 153.08 22.25 o 7 3 1 286.10 300.75 57.42 o -7 4 1 80.65 139.79 38.59 o -6 4 1 212.00 217.04 26.86 o -5 4 1 135.70 139.75 14.95 o -4 4 1 3855.84 4411.28 209.70 o -3 4 1 36.11 55.96 8.08 o -2 4 1 4026.50 4034.80 167.85 o -1 4 1 1199.70 1243.64 53.64 o 0 4 1 532.76 533.37 25.10 o 1 4 1 1157.71 1231.09 37.06 o 2 4 1 4095.60 4237.95 176.22 o 3 4 1 43.30 38.95 7.35 o 4 4 1 3513.56 4112.31 195.94 o 5 4 1 124.80 171.13 19.67 o 6 4 1 303.62 312.38 29.62 o 7 4 1 97.03 124.80 16.84 o -6 5 1 339.41 300.12 48.42 o -5 5 1 322.68 323.36 28.23 o -4 5 1 157.58 139.88 14.13 o -3 5 1 751.36 830.49 41.54 o -2 5 1 1551.63 1699.34 115.68 o -1 5 1 463.92 490.51 29.80 o 0 5 1 2663.61 2669.29 139.30 o 1 5 1 430.85 453.78 16.47 o 2 5 1 1805.05 1589.73 338.18 o 3 5 1 845.16 986.42 48.82 o 4 5 1 200.78 216.10 20.10 o 5 5 1 241.62 227.33 21.21 o 6 5 1 319.19 302.27 17.23 o -6 6 1 149.82 120.98 23.90 o -5 6 1 309.02 371.48 38.66 o -4 6 1 13.42 15.43 11.02 o -3 6 1 1164.68 1177.84 93.32 o -2 6 1 126.35 135.55 20.59 o -1 6 1 1179.46 1256.37 90.24 o 0 6 1 16.59 22.41 9.48 o 1 6 1 1262.28 1339.39 46.66 o 2 6 1 121.86 110.94 40.82 o 3 6 1 1258.45 1264.92 152.00 o 5 6 1 277.95 343.42 34.97 o 6 6 1 155.97 243.07 26.84 o -4 7 1 119.41 128.31 17.28 o -3 7 1 213.52 260.50 32.38 o -2 7 1 447.48 450.55 84.42 o -1 7 1 530.34 563.38 68.25 o 0 7 1 1711.58 1790.96 143.56 o 1 7 1 591.81 652.26 55.03 o 2 7 1 382.33 400.71 32.26 o 3 7 1 208.25 182.98 18.47 o 4 7 1 85.77 98.51 16.91 o 5 7 1 163.34 171.74 18.76 o -3 8 1 96.64 91.16 24.26 o -2 8 1 220.56 158.95 27.59 o -1 8 1 426.59 361.50 46.80 o 0 8 1 45.15 37.03 12.61 o 1 8 1 432.93 364.10 48.28 o 2 8 1 291.09 218.29 26.50 o 3 8 1 110.38 65.07 16.54 o -1 9 1 493.99 580.86 36.86 o 0 9 1 762.55 880.28 33.97 o 1 9 1 558.93 629.42 42.40 o 1 0 2 2039.10 1943.61 77.53 o 2 0 2 5137.59 5284.69 212.02 o 3 0 2 1032.84 869.22 52.25 o 4 0 2 110.25 104.33 12.32 o 5 0 2 1863.35 2310.97 209.05 o 6 0 2 509.28 579.70 50.25 o 7 0 2 248.36 262.47 58.33 o -7 1 2 43.44 48.38 13.06 o -6 1 2 276.15 317.26 29.54 o -5 1 2 742.47 838.74 66.22 o -4 1 2 1690.55 1869.10 96.88 o -3 1 2 2876.11 2855.64 167.33 o -2 1 2 2725.12 2419.26 96.89 o -1 1 2 2117.60 1828.36 73.30 o 0 1 2 6442.58 5867.29 266.23 o 1 1 2 2540.77 2208.04 88.57 o 2 1 2 2862.45 2661.72 152.78 o 3 1 2 2462.84 2410.22 137.81 o 4 1 2 1826.32 2010.51 127.35 o 5 1 2 887.80 904.84 105.40 o 6 1 2 290.39 326.47 30.98 o 7 1 2 45.77 42.82 12.13 o -7 2 2 905.35 1125.76 65.96 o -6 2 2 37.93 48.19 31.42 o -5 2 2 1145.30 1277.44 72.39 o -4 2 2 30.78 30.58 13.23 o -3 2 2 640.99 756.74 78.19 o -2 2 2 4213.06 4193.81 166.79 o -1 2 2 14332.42 15025.16 841.36 o 0 2 2 0.20 9.84 2.07 o 1 2 2 14791.14 14901.16 833.36 o 2 2 2 4075.60 4200.72 238.78 o 3 2 2 663.01 751.33 47.07 o 4 2 2 101.91 103.84 16.73 o 5 2 2 1352.98 1383.13 69.16 o 6 2 2 38.61 44.82 32.70 o 7 2 2 859.40 1008.94 126.22 o -7 3 2 115.51 111.11 16.51 o -6 3 2 826.45 934.22 73.17 o -5 3 2 765.96 863.82 58.98 o -4 3 2 1247.08 1279.79 116.25 o -3 3 2 3086.20 3293.43 166.25 o -2 3 2 1444.87 1607.69 91.10 o -1 3 2 1239.36 1238.23 35.96 o 0 3 2 596.10 668.40 27.10 o 1 3 2 1097.00 1079.55 45.68 o 2 3 2 1613.84 1646.04 69.71 o 3 3 2 2729.43 2846.95 205.17 o 4 3 2 1463.90 1553.81 76.72 o 5 3 2 1039.83 1096.02 62.80 o 6 3 2 791.79 885.37 69.67 o 7 3 2 127.29 101.00 17.14 o -7 4 2 3.96 35.94 18.37 o -6 4 2 314.45 333.55 30.56 o -5 4 2 34.74 65.93 11.30 o -4 4 2 21.34 61.35 9.74 o -3 4 2 1069.85 1121.46 59.81 o -2 4 2 2187.85 2312.26 102.50 o -1 4 2 1470.10 1739.48 72.26 o 0 4 2 3190.14 2916.95 121.31 o 1 4 2 1407.30 1511.40 64.85 o 2 4 2 1803.53 1811.03 76.33 o 3 4 2 1099.10 1122.58 83.24 o 4 4 2 10.30 24.37 7.41 o 5 4 2 37.27 82.68 19.84 o 6 4 2 372.68 391.64 35.03 o 7 4 2 3.40 16.42 15.53 o -6 5 2 131.72 111.35 14.61 o -5 5 2 288.11 287.36 25.62 o -4 5 2 769.62 890.64 71.23 o -3 5 2 1300.94 1426.49 68.88 o -2 5 2 786.68 926.45 64.43 o -1 5 2 1437.33 1563.09 112.66 o 0 5 2 1414.92 1436.06 77.57 o 1 5 2 1294.72 1361.67 45.71 o 2 5 2 904.98 694.74 47.08 o 3 5 2 1173.29 1328.46 100.08 o 4 5 2 759.24 864.99 75.79 o 5 5 2 315.20 338.73 29.19 o 6 5 2 68.09 66.32 16.54 o -6 6 2 70.68 63.95 21.68 o -5 6 2 612.82 574.84 50.92 o -4 6 2 1128.82 1357.30 143.03 o -3 6 2 101.33 72.10 14.34 o -2 6 2 343.19 351.52 29.48 o -1 6 2 3239.74 3366.74 131.55 o 0 6 2 15.62 19.48 8.89 o 1 6 2 3254.16 3353.15 113.59 o 2 6 2 259.84 288.30 24.67 o 3 6 2 89.52 83.19 8.63 o 4 6 2 1175.92 1365.20 143.08 o 5 6 2 698.91 749.07 63.87 o 6 6 2 64.37 29.40 21.32 o -5 7 2 120.96 123.90 19.49 o -4 7 2 337.12 336.56 31.67 o -3 7 2 477.98 616.42 70.05 o -2 7 2 358.27 363.46 29.72 o -1 7 2 356.33 392.73 49.00 o 0 7 2 266.45 296.40 27.39 o 1 7 2 358.88 332.95 30.73 o 2 7 2 263.49 252.77 21.71 o 3 7 2 391.71 392.75 50.11 o 4 7 2 313.63 304.11 29.82 o 5 7 2 165.83 113.64 21.70 o -3 8 2 240.62 179.56 22.81 o -2 8 2 132.18 136.42 25.37 o -1 8 2 391.64 393.45 51.21 o 0 8 2 1082.46 1182.51 95.41 o 1 8 2 393.66 448.72 56.73 o 2 8 2 149.66 161.07 24.64 o 3 8 2 204.86 148.99 25.02 o -1 9 2 109.25 98.89 24.63 o 0 9 2 1.06 24.73 12.86 o 1 9 2 67.93 80.12 22.42 o 1 0 3 4431.45 4629.50 398.02 o 2 0 3 712.63 620.31 26.35 o 3 0 3 422.69 388.93 17.64 o 4 0 3 4342.28 4277.67 308.94 o 5 0 3 994.70 1200.59 121.27 o 6 0 3 53.76 61.46 18.01 o 7 0 3 111.15 136.72 19.67 o -7 1 3 343.47 325.58 66.84 o -6 1 3 157.20 157.81 37.15 o -5 1 3 704.29 747.51 39.87 o -4 1 3 703.83 636.58 50.36 o -3 1 3 1288.08 1200.10 50.56 o -2 1 3 602.01 581.79 35.32 o -1 1 3 11815.94 12117.57 390.06 o 1 1 3 11342.88 11639.92 459.73 o 2 1 3 809.93 731.97 44.05 o 3 1 3 1228.45 1167.56 48.98 o 4 1 3 782.12 798.38 62.27 o 5 1 3 585.08 658.84 60.03 o 6 1 3 90.64 101.84 14.53 o 7 1 3 335.93 323.28 27.14 o -7 2 3 85.78 75.66 13.55 o -6 2 3 517.00 651.10 92.58 o -5 2 3 438.15 506.86 90.36 o -4 2 3 485.85 508.30 103.22 o -3 2 3 3391.55 3198.06 129.67 o -2 2 3 1783.81 1681.51 68.36 o -1 2 3 5121.85 5249.29 197.88 o 0 2 3 18356.37 16623.79 933.44 o 1 2 3 5061.33 4792.63 135.51 o 2 2 3 1568.03 1589.54 65.44 o 3 2 3 3686.38 3684.06 211.02 o 4 2 3 416.90 405.18 32.84 o 5 2 3 400.65 467.45 58.62 o 6 2 3 462.47 458.06 40.74 o 7 2 3 76.70 91.01 14.90 o -7 3 3 342.39 322.30 44.00 o -6 3 3 636.84 612.97 50.08 o -5 3 3 920.93 980.02 131.27 o -4 3 3 780.07 838.30 128.65 o -3 3 3 2186.92 2210.17 161.26 o -2 3 3 1783.79 1852.26 76.80 o -1 3 3 1017.35 1043.53 38.46 o 0 3 3 879.31 873.60 52.91 o 1 3 3 743.19 707.48 43.87 o 3 3 3 1954.45 2022.10 148.43 o 4 3 3 806.17 844.34 97.58 o 5 3 3 936.97 982.61 76.48 o 6 3 3 553.99 637.37 51.03 o 7 3 3 353.21 357.26 24.12 o -7 4 3 287.13 298.05 21.24 o -6 4 3 212.87 183.67 31.09 o -5 4 3 27.34 31.89 27.01 o -4 4 3 840.17 1003.99 72.37 o -3 4 3 123.67 126.47 7.85 o -2 4 3 1721.29 1875.46 60.93 o -1 4 3 1068.08 1146.10 48.21 o 0 4 3 630.95 604.32 28.46 o 1 4 3 1397.76 1336.24 49.28 o 2 4 3 1670.42 1669.74 96.25 o 3 4 3 121.42 102.16 15.82 o 4 4 3 922.67 1055.07 78.35 o 5 4 3 13.01 10.11 8.42 o 6 4 3 214.92 247.28 24.76 o 7 4 3 220.63 290.35 47.09 o -6 5 3 70.37 103.39 13.51 o -5 5 3 260.64 263.16 23.79 o -4 5 3 124.85 117.24 12.71 o -3 5 3 411.24 433.80 20.60 o -2 5 3 2114.48 1849.24 361.80 o -1 5 3 2542.95 2580.92 189.77 o 0 5 3 659.85 723.31 32.15 o 1 5 3 2655.05 2835.51 120.57 o 2 5 3 2487.82 2410.79 557.75 o 3 5 3 245.84 242.75 44.00 o 4 5 3 88.42 87.82 11.58 o 5 5 3 311.27 366.62 61.49 o 6 5 3 91.54 100.06 14.49 o -5 6 3 937.10 908.59 76.18 o -4 6 3 182.35 241.32 30.53 o -3 6 3 1381.68 1521.20 118.68 o -2 6 3 1262.92 1400.27 107.71 o 0 6 3 1027.37 1048.53 55.72 o 1 6 3 105.42 96.24 10.98 o 2 6 3 1280.61 1387.30 142.28 o 3 6 3 1377.99 1364.21 226.07 o 4 6 3 168.49 207.09 28.32 o 5 6 3 941.12 1031.39 83.95 o -4 7 3 43.20 49.97 14.33 o -3 7 3 162.44 138.29 19.86 o -2 7 3 613.27 602.24 64.96 o -1 7 3 662.94 548.81 66.85 o 0 7 3 94.23 91.39 13.91 o 1 7 3 537.88 642.33 54.36 o 2 7 3 650.07 623.99 69.41 o 3 7 3 230.21 172.95 26.49 o 4 7 3 71.15 123.49 17.64 o 5 7 3 116.28 91.54 20.59 o -3 8 3 39.54 49.97 23.52 o -2 8 3 686.86 699.16 65.34 o -1 8 3 390.17 454.97 58.21 o 0 8 3 35.41 39.59 16.53 o 1 8 3 359.43 408.22 36.72 o 2 8 3 755.87 751.95 66.85 o 3 8 3 53.37 34.18 20.21 o -1 9 3 61.84 34.91 18.74 o 0 9 3 7.69 4.03 11.03 o 1 9 3 92.80 54.40 21.32 o 0 0 4 224.72 146.63 8.34 o 1 0 4 18.24 22.90 4.04 o 2 0 4 4616.22 4261.78 169.39 o 3 0 4 3518.09 3349.34 135.36 o 4 0 4 284.89 318.06 27.27 o 5 0 4 1769.67 1690.89 118.78 o 6 0 4 2032.44 2397.25 226.30 o 7 0 4 243.14 264.08 56.49 o -7 1 4 169.98 167.06 23.72 o -6 1 4 452.60 515.48 102.13 o -5 1 4 754.21 775.63 71.77 o -4 1 4 192.19 207.64 19.88 o -3 1 4 2114.57 2085.68 85.32 o -2 1 4 3511.15 3191.60 146.64 o -1 1 4 2104.46 2234.44 131.97 o 0 1 4 3790.95 3159.49 80.32 o 1 1 4 1362.60 1659.17 95.43 o 2 1 4 3764.41 3317.37 133.00 o 3 1 4 2232.26 2169.18 89.67 o 4 1 4 338.42 335.94 28.39 o 5 1 4 854.90 913.16 65.91 o 6 1 4 412.32 461.66 51.23 o 7 1 4 171.68 234.15 22.75 o -7 2 4 48.98 35.60 18.56 o -6 2 4 388.64 430.56 35.89 o -5 2 4 134.76 163.00 15.82 o -4 2 4 4283.25 4242.85 304.82 o -3 2 4 343.70 340.67 16.03 o -2 2 4 5465.55 5446.54 267.61 o -1 2 4 3131.27 3264.81 92.91 o 0 2 4 50.08 62.98 4.23 o 1 2 4 2829.04 2844.99 125.26 o 2 2 4 5333.01 5427.41 216.15 o 3 2 4 297.18 248.18 17.70 o 4 2 4 4046.94 4084.36 293.76 o 5 2 4 62.29 56.41 11.03 o 6 2 4 471.44 516.38 42.06 o 7 2 4 90.05 125.68 37.31 o -7 3 4 172.54 205.10 18.84 o -6 3 4 234.11 215.78 23.05 o -5 3 4 1426.26 1744.62 120.67 o -4 3 4 2469.01 2457.45 168.95 o -3 3 4 809.33 879.17 47.46 o -2 3 4 1068.55 1156.01 49.35 o -1 3 4 901.92 861.50 85.87 o 0 3 4 3476.34 2868.15 165.37 o 1 3 4 664.96 649.17 28.95 o 2 3 4 1203.93 1160.15 96.43 o 3 3 4 844.20 814.97 60.84 o 4 3 4 2404.74 2597.35 176.37 o 5 3 4 1241.39 1501.58 327.65 o 6 3 4 205.56 262.51 25.40 o 7 3 4 257.52 170.68 21.71 o -7 4 4 6.62 15.58 13.96 o -6 4 4 199.65 228.26 28.69 o -5 4 4 560.39 635.49 99.63 o -4 4 4 250.13 250.51 39.40 o -3 4 4 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