#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236893.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_2236893_Fobs loop_ _publ_author_name 'Vepuri, Suresh B.' 'Devarajegowda, H. C.' 'Jeyaseelan, S.' 'Anbazhagan, S.' 'Prasad, Y. Rajendra' _publ_section_title ; (2E)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one ; _journal_coeditor_code HB6986 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3456 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.804 _cell_angle_gamma 90.000 _cell_length_a 34.5237 _cell_length_b 3.9994 _cell_length_c 23.4281 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7564 _[local]_cod_data_source_file hb6986Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6jey_m in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.37 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 20 0 -30 122.54 -28.40 205.51 o 22 0 -30 242.17 126.08 177.57 o 24 0 -30 94.09 226.53 209.67 o 26 0 -30 10.66 -109.91 191.20 o 32 0 -30 107.25 537.33 381.47 o 34 0 -30 312.35 -122.15 429.27 o 25 1 -30 25.16 -65.81 201.13 o 27 1 -30 243.35 335.05 227.68 o 29 1 -30 439.97 489.30 204.36 o 31 1 -30 44.54 370.62 377.31 o 19 1 -29 86.38 -93.29 198.35 o 21 1 -29 800.91 710.52 197.43 o 23 1 -29 234.05 454.44 213.13 o 25 1 -29 217.99 393.24 216.13 o 27 1 -29 25.44 323.05 212.44 o 29 1 -29 215.78 215.33 178.40 o 31 1 -29 302.66 270.56 175.79 o 33 1 -29 419.57 243.02 155.36 o 35 1 -29 49.34 -3.21 147.69 o 12 0 -28 36.22 49.18 200.20 o 14 0 -28 414.73 466.44 207.36 o 16 0 -28 395.12 637.09 210.59 o 18 0 -28 841.42 881.63 184.27 o 20 0 -28 70.91 93.98 181.50 o 22 0 -28 1423.47 1451.29 231.84 o 24 0 -28 699.16 778.64 214.98 o 26 0 -28 78.76 8.54 188.89 o 28 0 -28 855.82 1291.03 426.50 o 30 0 -28 373.75 43.18 350.76 o 32 0 -28 130.69 652.10 431.35 o 34 0 -28 259.36 267.40 239.23 o 36 0 -28 1072.26 1169.11 458.82 o 38 0 -28 90.51 711.44 498.31 o 13 1 -28 25.04 -143.86 176.65 o 15 1 -28 135.13 306.97 136.18 o 17 1 -28 147.12 163.95 176.42 o 19 1 -28 19.92 185.42 206.90 o 21 1 -28 99.25 269.71 172.95 o 23 1 -28 561.74 695.51 191.43 o 25 1 -28 169.95 152.63 226.99 o 27 1 -28 84.37 221.54 156.97 o 29 1 -28 419.32 318.06 137.91 o 31 1 -28 609.41 748.15 153.30 o 33 1 -28 20.22 -107.00 154.65 o 35 1 -28 480.88 560.61 161.66 o 37 1 -28 458.15 -29.79 342.67 o 24 2 -28 448.71 594.60 265.32 o 26 2 -28 7.79 98.60 225.14 o 28 2 -28 370.01 161.87 249.39 o 30 2 -28 3.21 63.04 64.19 o 32 2 -28 75.56 57.73 194.89 o 9 1 -27 19.99 8.77 195.12 o 11 1 -27 666.78 753.71 150.50 o 13 1 -27 67.17 52.94 125.13 o 15 1 -27 1392.45 1524.57 161.65 o 17 1 -27 275.64 317.61 172.49 o 19 1 -27 11.07 34.41 169.49 o 21 1 -27 185.85 269.24 182.88 o 23 1 -27 1267.84 1733.69 261.39 o 25 1 -27 211.10 199.55 147.11 o 27 1 -27 584.58 460.76 188.74 o 29 1 -27 357.49 379.24 211.54 o 31 1 -27 564.22 477.74 225.60 o 33 1 -27 200.13 154.32 156.33 o 35 1 -27 693.26 835.43 320.16 o 37 1 -27 151.87 80.51 247.34 o 18 2 -27 63.86 286.10 201.82 o 20 2 -27 43.90 -154.71 188.66 o 22 2 -27 176.85 129.80 150.73 o 24 2 -27 198.19 257.00 154.66 o 26 2 -27 378.35 350.87 161.47 o 28 2 -27 65.05 199.60 147.75 o 30 2 -27 140.69 172.32 121.35 o 32 2 -27 77.76 -54.61 227.97 o 34 2 -27 176.61 -56.57 233.91 o 6 0 -26 412.62 552.57 221.68 o 8 0 -26 1030.18 1084.37 208.05 o 10 0 -26 2281.82 2458.76 272.71 o 12 0 -26 351.47 715.14 221.45 o 14 0 -26 295.05 294.64 187.50 o 16 0 -26 2774.49 3239.02 311.50 o 18 0 -26 4078.41 3868.95 328.13 o 20 0 -26 276.68 486.30 181.73 o 22 0 -26 2548.39 2783.43 283.10 o 24 0 -26 2232.97 2476.62 233.52 o 26 0 -26 1781.70 1641.60 268.21 o 28 0 -26 1509.99 1723.10 207.26 o 30 0 -26 4848.30 4718.25 699.20 o 32 0 -26 274.85 -7.39 107.37 o 34 0 -26 211.05 525.10 419.34 o 36 0 -26 592.65 1509.94 472.45 o 38 0 -26 2743.01 2542.12 554.65 o 40 0 -26 59.68 148.94 456.75 o 7 1 -26 46.47 -86.74 139.11 o 9 1 -26 114.59 213.01 193.85 o 11 1 -26 188.38 501.44 267.51 o 13 1 -26 0.28 -110.95 117.05 o 15 1 -26 175.57 133.35 120.20 o 17 1 -26 155.47 245.83 122.86 o 19 1 -26 86.87 69.74 157.25 o 21 1 -26 12.84 -159.33 159.33 o 23 1 -26 371.83 558.73 155.90 o 25 1 -26 5.07 125.48 154.62 o 27 1 -26 162.92 216.48 129.88 o 29 1 -26 86.03 55.67 123.86 o 31 1 -26 216.35 96.07 142.47 o 33 1 -26 23.23 -138.62 138.62 o 35 1 -26 18.94 -97.70 231.43 o 37 1 -26 0.57 130.28 250.37 o 39 1 -26 285.97 190.84 265.55 o 12 2 -26 439.65 237.61 205.51 o 14 2 -26 39.65 62.12 188.19 o 16 2 -26 14.03 12.47 193.51 o 18 2 -26 22.89 2.31 162.10 o 20 2 -26 242.77 417.60 155.38 o 22 2 -26 3.82 -22.60 154.90 o 24 2 -26 128.29 208.24 177.80 o 26 2 -26 2.85 -142.11 142.11 o 28 2 -26 161.37 161.35 113.93 o 30 2 -26 97.45 50.86 123.82 o 32 2 -26 323.78 224.00 128.03 o 34 2 -26 12.34 -156.26 156.26 o 36 2 -26 325.21 31.64 264.40 o 3 1 -25 18.48 167.64 275.02 o 5 1 -25 451.70 684.73 150.53 o 7 1 -25 17.79 -33.43 206.55 o 9 1 -25 519.79 672.18 137.16 o 11 1 -25 179.75 333.33 128.84 o 13 1 -25 100.33 124.85 114.00 o 15 1 -25 233.96 83.49 109.37 o 17 1 -25 1579.39 1482.10 251.81 o 19 1 -25 359.15 357.68 172.03 o 21 1 -25 7.05 217.04 143.29 o 23 1 -25 1375.76 1620.02 184.50 o 25 1 -25 892.25 1135.65 152.52 o 27 1 -25 224.31 365.34 136.86 o 29 1 -25 486.15 358.25 138.27 o 31 1 -25 1397.68 1640.90 182.96 o 33 1 -25 321.56 297.05 133.06 o 35 1 -25 863.23 688.82 249.99 o 37 1 -25 364.99 555.61 265.05 o 39 1 -25 205.30 283.78 237.73 o 8 2 -25 308.49 117.30 176.65 o 10 2 -25 582.25 777.48 209.67 o 12 2 -25 219.59 187.04 204.36 o 14 2 -25 166.56 287.02 186.81 o 16 2 -25 941.73 1161.03 208.75 o 18 2 -25 991.83 893.41 152.88 o 20 2 -25 306.10 102.99 143.38 o 22 2 -25 835.08 779.10 211.29 o 24 2 -25 55.00 76.17 135.71 o 26 2 -25 177.66 252.36 142.63 o 28 2 -25 363.09 498.39 128.70 o 30 2 -25 956.83 835.37 141.30 o 32 2 -25 18.72 106.11 156.11 o 34 2 -25 937.87 389.93 196.06 o 36 2 -25 31.43 -72.36 371.89 o 17 3 -25 57.74 199.05 231.14 o 19 3 -25 95.20 134.16 267.40 o 21 3 -25 26.85 -21.47 192.81 o 23 3 -25 20.67 69.04 83.82 o 2 0 -24 237.27 528.79 219.14 o 4 0 -24 132.49 202.74 197.89 o 6 0 -24 212.78 470.83 202.97 o 8 0 -24 88.01 192.81 163.02 o 10 0 -24 362.21 270.17 158.41 o 12 0 -24 328.26 322.82 174.57 o 14 0 -24 328.59 399.71 155.87 o 16 0 -24 339.21 266.70 173.65 o 18 0 -24 17.01 -106.45 136.47 o 20 0 -24 1955.43 2030.57 317.39 o 22 0 -24 736.11 959.53 152.28 o 24 0 -24 657.27 802.91 163.19 o 26 0 -24 2152.56 1992.73 210.53 o 28 0 -24 229.77 291.73 260.47 o 30 0 -24 1545.78 862.46 387.93 o 32 0 -24 2596.88 2331.30 528.33 o 34 0 -24 674.31 736.61 426.27 o 36 0 -24 604.67 363.00 378.93 o 38 0 -24 3204.69 3026.11 561.35 o 40 0 -24 332.91 189.12 468.98 o 42 0 -24 77.48 -316.58 389.78 o 1 1 -24 1.35 347.52 249.85 o 3 1 -24 641.93 912.49 163.22 o 5 1 -24 1059.32 1343.91 181.86 o 7 1 -24 318.15 370.74 127.42 o 9 1 -24 1321.13 1378.53 145.69 o 11 1 -24 1705.38 1848.26 174.39 o 13 1 -24 397.83 331.98 115.55 o 15 1 -24 304.75 296.34 117.92 o 17 1 -24 2026.83 2241.36 172.98 o 19 1 -24 1928.58 1886.07 192.57 o 21 1 -24 481.57 493.54 151.44 o 23 1 -24 2002.44 2155.19 177.53 o 25 1 -24 1074.13 1292.97 164.46 o 27 1 -24 198.06 55.78 138.48 o 29 1 -24 935.38 772.39 136.17 o 31 1 -24 1253.09 1233.30 259.89 o 33 1 -24 193.37 314.03 201.03 o 35 1 -24 507.83 540.77 241.43 o 37 1 -24 600.96 572.11 255.95 o 39 1 -24 100.44 0.47 390.82 o 41 1 -24 221.85 280.49 233.80 o 4 2 -24 301.02 154.71 237.84 o 6 2 -24 41.62 -11.42 136.90 o 8 2 -24 33.73 -23.09 166.49 o 10 2 -24 617.16 796.88 204.13 o 12 2 -24 376.68 406.41 172.95 o 14 2 -24 54.70 335.75 174.57 o 16 2 -24 214.79 110.61 180.34 o 18 2 -24 245.81 261.09 199.16 o 20 2 -24 560.93 337.95 143.33 o 22 2 -24 224.88 313.58 172.61 o 24 2 -24 636.56 675.66 118.11 o 26 2 -24 5.97 72.46 112.51 o 28 2 -24 32.72 -48.33 116.92 o 30 2 -24 132.96 -20.45 138.87 o 32 2 -24 347.88 80.47 232.88 o 34 2 -24 37.97 -23.32 248.46 o 36 2 -24 59.05 -45.84 179.08 o 15 3 -24 282.15 580.52 213.59 o 17 3 -24 68.00 479.51 160.52 o 19 3 -24 91.65 402.17 149.52 o 21 3 -24 151.13 140.46 227.45 o 23 3 -24 456.40 356.66 140.80 o 25 3 -24 326.26 370.38 148.48 o 27 3 -24 113.93 379.40 172.39 o 29 3 -24 85.77 172.49 214.98 o 31 3 -24 199.88 243.61 190.04 o -1 1 -23 421.97 559.81 158.41 o 1 1 -23 375.59 314.35 139.56 o 3 1 -23 370.59 457.07 136.43 o 5 1 -23 427.74 389.18 136.15 o 7 1 -23 90.83 141.80 115.20 o 9 1 -23 722.85 697.27 127.35 o 11 1 -23 1347.51 1528.41 153.38 o 13 1 -23 295.63 337.92 111.92 o 15 1 -23 397.36 215.48 110.66 o 17 1 -23 618.15 565.75 106.06 o 19 1 -23 1297.32 1230.07 117.00 o 21 1 -23 121.92 147.77 116.97 o 23 1 -23 691.18 593.82 130.28 o 25 1 -23 2035.49 1814.81 157.62 o 27 1 -23 137.56 -40.27 179.90 o 29 1 -23 216.19 125.20 225.37 o 31 1 -23 37.55 -63.12 120.52 o 33 1 -23 1155.50 1579.85 282.06 o 35 1 -23 654.76 532.04 232.67 o 37 1 -23 463.40 264.01 240.71 o 39 1 -23 216.16 196.24 223.48 o 41 1 -23 198.54 186.59 229.62 o 2 2 -23 125.06 12.13 155.72 o 4 2 -23 508.45 579.67 138.39 o 6 2 -23 442.96 565.84 146.00 o 8 2 -23 37.10 -129.08 150.56 o 10 2 -23 406.55 480.76 175.96 o 12 2 -23 2256.00 2555.75 282.87 o 14 2 -23 7.96 35.79 162.33 o 16 2 -23 1110.18 1255.49 170.01 o 18 2 -23 1535.92 1699.06 193.01 o 20 2 -23 692.45 897.16 157.00 o 22 2 -23 75.34 217.93 111.02 o 24 2 -23 3500.57 3456.65 259.19 o 26 2 -23 654.81 676.11 122.09 o 28 2 -23 186.62 56.63 116.44 o 30 2 -23 1082.19 620.00 172.53 o 32 2 -23 598.45 295.73 172.14 o 34 2 -23 77.26 -4.99 187.76 o 36 2 -23 864.20 662.79 217.68 o 38 2 -23 606.35 320.53 217.42 o 9 3 -23 316.35 287.02 177.34 o 11 3 -23 195.83 276.40 181.04 o 13 3 -23 22.59 70.66 190.97 o 15 3 -23 460.96 415.58 153.35 o 17 3 -23 448.68 475.15 156.21 o 19 3 -23 45.52 141.23 137.29 o 21 3 -23 370.65 206.15 193.51 o 23 3 -23 294.14 201.47 169.14 o 25 3 -23 89.30 119.14 117.97 o 27 3 -23 128.72 211.50 176.29 o 29 3 -23 700.03 632.85 198.47 o 31 3 -23 8.63 -21.47 80.82 o -4 0 -22 403.72 508.47 249.39 o -2 0 -22 2909.43 3866.87 430.42 o 0 0 -22 513.72 347.99 191.89 o 2 0 -22 41.82 109.68 166.26 o 4 0 -22 4487.07 4470.94 374.08 o 6 0 -22 2396.11 2180.97 256.08 o 8 0 -22 492.47 630.39 163.95 o 10 0 -22 2960.95 2520.18 248.92 o 12 0 -22 2390.54 2351.62 233.45 o 14 0 -22 1142.51 1376.93 189.81 o 16 0 -22 1716.49 1879.86 207.82 o 18 0 -22 1368.92 1296.01 325.47 o 20 0 -22 706.83 562.81 174.34 o 22 0 -22 997.55 1039.34 151.83 o 24 0 -22 3078.54 2825.45 409.18 o 26 0 -22 641.28 706.70 153.36 o 28 0 -22 1841.83 1576.11 180.62 o 30 0 -22 542.68 152.17 353.99 o 32 0 -22 24.87 -22.40 351.68 o 34 0 -22 256.53 438.97 395.09 o 36 0 -22 1407.91 1448.75 416.80 o 38 0 -22 114.68 -89.36 350.53 o 40 0 -22 1953.96 1763.25 467.14 o 42 0 -22 24.46 341.52 406.87 o 44 0 -22 53.31 -204.13 387.93 o -3 1 -22 48.41 -128.36 159.50 o -1 1 -22 150.49 202.45 131.61 o 1 1 -22 20.96 -63.63 129.32 o 3 1 -22 375.10 401.21 198.82 o 5 1 -22 766.35 911.73 136.38 o 7 1 -22 227.45 311.99 116.17 o 9 1 -22 181.97 253.57 110.01 o 11 1 -22 1276.57 1364.67 241.77 o 13 1 -22 968.47 1149.71 216.25 o 15 1 -22 718.39 661.97 149.06 o 17 1 -22 2617.85 2972.54 171.54 o 19 1 -22 1852.70 2141.53 129.28 o 21 1 -22 893.66 716.61 118.10 o 23 1 -22 1421.48 1639.80 152.76 o 25 1 -22 2587.54 2651.16 459.52 o 27 1 -22 1487.47 1262.59 148.75 o 29 1 -22 736.02 888.43 150.78 o 31 1 -22 1385.07 1380.95 234.14 o 33 1 -22 2067.44 1776.89 422.92 o 35 1 -22 27.67 128.55 215.48 o 37 1 -22 548.96 595.64 237.09 o 39 1 -22 2197.01 1679.36 279.41 o 41 1 -22 54.10 226.29 363.11 o 43 1 -22 250.87 380.08 328.82 o 0 2 -22 195.80 174.49 154.63 o 2 2 -22 22.03 -56.64 150.58 o 4 2 -22 991.25 1190.26 162.63 o 6 2 -22 151.82 83.97 128.74 o 8 2 -22 99.35 166.98 117.35 o 10 2 -22 731.57 831.06 175.03 o 12 2 -22 1362.65 1478.30 215.21 o 14 2 -22 283.27 346.36 130.70 o 16 2 -22 2138.57 1960.23 322.59 o 18 2 -22 965.42 1118.33 157.97 o 20 2 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112.96 o 9 1 -21 512.07 610.19 111.60 o 11 1 -21 2167.21 2271.92 372.92 o 13 1 -21 4328.33 4592.72 232.74 o 15 1 -21 282.86 224.16 116.41 o 17 1 -21 1392.18 1550.81 112.36 o 19 1 -21 5136.26 5806.08 240.88 o 21 1 -21 229.03 133.77 133.96 o 23 1 -21 839.22 792.70 158.82 o 25 1 -21 2496.77 2224.83 295.37 o 27 1 -21 1778.39 1798.46 177.93 o 29 1 -21 290.20 52.57 138.43 o 31 1 -21 2948.23 2542.91 757.05 o 33 1 -21 334.85 518.83 223.99 o 35 1 -21 252.95 120.82 203.61 o 37 1 -21 139.92 195.06 243.54 o 39 1 -21 395.10 327.19 249.62 o 41 1 -21 195.63 140.03 233.31 o 43 1 -21 569.57 756.24 249.99 o -4 2 -21 158.11 129.54 92.13 o -2 2 -21 89.45 280.31 123.17 o 0 2 -21 130.84 330.83 131.07 o 2 2 -21 537.82 558.67 157.72 o 4 2 -21 261.97 417.60 128.12 o 6 2 -21 249.03 215.10 127.29 o 8 2 -21 316.43 401.04 114.76 o 10 2 -21 86.64 199.74 161.87 o 12 2 -21 49.71 177.58 123.42 o 14 2 -21 614.46 547.31 135.52 o 16 2 -21 330.28 308.74 132.38 o 18 2 -21 1014.91 1033.32 146.13 o 20 2 -21 1621.04 1663.97 225.16 o 22 2 -21 7.11 -96.49 102.39 o 24 2 -21 69.79 86.39 101.90 o 26 2 -21 2923.18 2743.01 187.26 o 28 2 -21 920.90 444.28 225.14 o 30 2 -21 72.90 -9.21 147.28 o 32 2 -21 2142.59 1454.77 231.06 o 34 2 -21 529.97 241.53 179.31 o 36 2 -21 91.99 35.88 188.70 o 38 2 -21 219.63 196.81 257.47 o 40 2 -21 574.24 394.40 221.91 o 3 3 -21 18.01 68.81 192.81 o 5 3 -21 148.60 421.65 212.21 o 7 3 -21 151.29 -4.62 69.04 o 9 3 -21 106.14 212.67 169.95 o 11 3 -21 159.81 263.23 155.57 o 13 3 -21 139.69 326.17 154.68 o 15 3 -21 247.06 273.15 131.18 o 17 3 -21 352.44 190.85 118.02 o 19 3 -21 703.09 832.12 259.43 o 21 3 -21 109.48 105.55 111.62 o 23 3 -21 307.96 391.42 121.34 o 25 3 -21 848.91 1094.39 410.56 o 27 3 -21 128.09 334.10 166.22 o 29 3 -21 315.25 146.41 115.94 o 31 3 -21 736.17 525.36 166.22 o 33 3 -21 35.47 126.32 271.90 o -8 0 -20 164.95 -4.16 232.76 o -6 0 -20 1051.17 887.40 229.07 o -4 0 -20 188.76 162.33 204.13 o -2 0 -20 4824.92 4859.33 430.42 o 0 0 -20 2065.51 2202.45 259.08 o 2 0 -20 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