#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224560.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_2224560_Fobs loop_ _publ_author_name 'Jasinski, Jerry P.' 'Butcher, Ray J.' 'Narayana, B.' 'Veena, K.' 'Yathirajan, H. S.' _publ_section_title ; (2E)-3-(4-Bromophenyl)-1-(3-chlorophenyl)prop-2-en-1-one ; _journal_coeditor_code BT5130 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o158 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.929 _cell_angle_beta 94.371 _cell_angle_gamma 93.299 _cell_length_a 5.9197 _cell_length_b 7.3391 _cell_length_c 14.8171 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8021 _[local]_cod_data_source_file bt5130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy770 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.46 _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' 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 4.15 11.38 0.42 o 2 0 0 1485.19 1396.21 3.31 o 3 0 0 90.48 71.55 1.53 o 4 0 0 1343.75 1244.74 50.78 o 5 0 0 480.68 548.95 10.18 o 6 0 0 791.19 968.84 12.28 o 7 0 0 5.27 5.80 1.35 o -7 1 0 199.09 233.87 3.87 o -6 1 0 136.20 160.94 5.11 o -5 1 0 109.95 103.67 4.94 o -4 1 0 24.41 22.61 1.09 o -3 1 0 1141.29 923.35 4.87 o -2 1 0 1833.98 1576.29 12.18 o -1 1 0 192.35 238.25 7.92 o 0 1 0 123.35 180.02 16.04 o 1 1 0 6613.46 6207.30 35.83 o 2 1 0 375.34 318.06 6.55 o 3 1 0 5357.23 5443.78 84.33 o 4 1 0 107.62 118.77 3.05 o 5 1 0 635.24 595.65 6.65 o 6 1 0 75.10 96.35 4.77 o 7 1 0 371.00 479.04 5.14 o -7 2 0 56.68 63.46 2.02 o -6 2 0 43.91 55.74 3.04 o -5 2 0 1542.88 1681.15 37.44 o -4 2 0 44.27 53.44 4.20 o -3 2 0 32.55 41.87 1.86 o -2 2 0 265.57 291.97 8.79 o -1 2 0 4884.73 5937.12 41.22 o 0 2 0 101.94 149.86 3.75 o 1 2 0 394.20 431.64 2.20 o 2 2 0 624.99 690.19 20.16 o 3 2 0 286.31 282.90 3.44 o 4 2 0 582.52 523.75 5.71 o 5 2 0 1093.75 879.78 17.81 o 6 2 0 56.10 60.39 3.88 o 7 2 0 55.89 62.75 1.63 o -7 3 0 219.57 260.21 3.09 o -6 3 0 1.01 4.51 1.62 o -5 3 0 12.85 20.60 1.97 o -4 3 0 2007.62 1962.20 16.42 o -3 3 0 1184.21 1170.34 86.02 o -2 3 0 1608.19 1794.37 7.43 o -1 3 0 67.65 69.74 0.93 o 0 3 0 1185.45 1398.71 7.90 o 1 3 0 423.50 504.95 14.94 o 2 3 0 5369.74 5623.93 54.47 o 3 3 0 38.88 42.27 1.97 o 4 3 0 10.89 12.92 1.69 o 5 3 0 1.04 1.27 2.22 o 6 3 0 310.09 287.43 5.41 o -6 4 0 497.73 486.74 5.42 o -5 4 0 421.17 379.94 7.49 o -4 4 0 376.66 403.26 8.39 o -3 4 0 379.13 406.91 5.00 o -2 4 0 99.09 116.91 2.95 o -1 4 0 1566.20 1818.56 8.86 o 0 4 0 1545.52 1792.25 6.37 o 1 4 0 363.91 415.33 14.35 o 2 4 0 59.18 123.10 65.04 o 3 4 0 907.96 793.80 8.07 o 4 4 0 360.00 291.96 3.82 o 5 4 0 172.20 154.42 5.27 o 6 4 0 0.10 0.55 1.56 o -6 5 0 59.43 67.10 1.90 o -5 5 0 115.41 93.58 4.49 o -4 5 0 538.34 494.69 9.88 o -3 5 0 1088.32 984.56 14.19 o -2 5 0 43.60 44.50 4.25 o -1 5 0 27.01 31.83 2.13 o 0 5 0 534.72 682.30 6.36 o 1 5 0 1106.93 1089.94 61.64 o 2 5 0 58.09 47.43 3.65 o 3 5 0 161.15 118.20 3.21 o 4 5 0 379.25 292.88 7.88 o 5 5 0 247.10 257.20 5.62 o -5 6 0 284.37 214.67 5.28 o -4 6 0 379.02 297.09 8.04 o -3 6 0 186.77 148.33 6.85 o -2 6 0 543.95 419.25 10.91 o -1 6 0 545.65 439.60 32.88 o 0 6 0 356.01 395.51 23.42 o 1 6 0 2.69 2.52 5.23 o 2 6 0 166.25 138.75 5.30 o 3 6 0 91.80 80.42 3.95 o 4 6 0 290.32 262.85 3.83 o -4 7 0 527.15 442.74 7.99 o -3 7 0 0.05 3.76 3.45 o -2 7 0 132.53 89.34 4.34 o -1 7 0 585.10 369.50 16.40 o 0 7 0 90.53 69.05 6.77 o 1 7 0 157.75 153.40 16.01 o 2 7 0 12.28 9.16 3.27 o 3 7 0 1.96 3.28 2.42 o -3 8 0 119.51 109.71 3.54 o -2 8 0 295.51 268.97 56.56 o -1 8 0 556.38 344.04 8.55 o 0 8 0 9.53 4.19 3.97 o 1 8 0 58.72 80.87 29.86 o 2 8 0 174.97 151.34 4.78 o -2 -8 1 159.77 114.20 4.30 o -1 -8 1 136.36 167.41 68.10 o 0 -8 1 17.24 16.78 4.11 o 1 -8 1 431.26 235.24 6.64 o 2 -8 1 200.73 190.42 5.70 o 3 -8 1 221.09 200.35 4.96 o -3 -7 1 42.76 30.74 2.88 o -2 -7 1 70.48 69.92 18.08 o -1 -7 1 555.46 573.05 34.93 o 0 -7 1 76.77 66.58 5.24 o 1 -7 1 193.20 152.49 15.51 o 2 -7 1 272.44 196.38 8.96 o 3 -7 1 439.00 335.15 8.61 o 4 -7 1 44.58 41.26 3.49 o -4 -6 1 199.38 189.71 4.84 o -3 -6 1 189.47 180.00 10.91 o -2 -6 1 138.56 132.45 17.32 o -1 -6 1 93.70 87.06 12.45 o 0 -6 1 455.09 503.21 10.54 o 1 -6 1 43.39 41.62 5.87 o 2 -6 1 1227.52 1198.58 16.68 o 3 -6 1 0.24 4.68 3.57 o 4 -6 1 148.45 148.53 5.97 o 5 -6 1 124.32 95.99 3.75 o -5 -5 1 20.85 22.56 2.97 o -4 -5 1 25.99 27.00 3.90 o -3 -5 1 470.56 430.54 11.33 o -2 -5 1 197.16 226.09 22.78 o -1 -5 1 629.19 830.33 6.84 o 0 -5 1 505.23 697.05 5.31 o 2 -5 1 183.30 240.06 6.94 o 3 -5 1 1373.86 1435.03 15.94 o 4 -5 1 224.55 219.17 6.68 o 5 -5 1 135.62 149.83 4.80 o 6 -5 1 0.22 2.50 1.08 o -6 -4 1 28.82 28.67 2.26 o -5 -4 1 326.07 218.61 6.64 o -4 -4 1 644.06 489.72 26.12 o -3 -4 1 845.49 693.07 21.13 o -2 -4 1 1.16 9.68 3.94 o -1 -4 1 30.05 46.27 2.94 o 0 -4 1 323.03 381.52 5.79 o 1 -4 1 706.13 992.28 23.21 o 2 -4 1 266.68 293.80 4.17 o 3 -4 1 27.88 29.18 1.33 o 4 -4 1 573.89 541.32 5.22 o 5 -4 1 133.71 145.74 4.76 o 6 -4 1 146.37 157.44 3.34 o -6 -3 1 209.65 217.81 5.44 o -5 -3 1 138.63 100.16 5.88 o -4 -3 1 876.48 787.23 15.48 o -3 -3 1 252.78 279.46 4.23 o -2 -3 1 4418.83 4650.32 169.57 o -1 -3 1 3330.86 4187.71 80.28 o 0 -3 1 142.26 182.99 1.35 o 1 -3 1 1407.91 1696.82 15.50 o 2 -3 1 1233.78 1181.30 14.22 o 3 -3 1 320.95 312.46 20.48 o 4 -3 1 726.58 691.97 5.74 o 5 -3 1 38.24 40.32 2.50 o 6 -3 1 264.58 302.40 5.34 o 7 -3 1 150.51 165.74 2.53 o -7 -2 1 121.91 132.46 2.32 o -6 -2 1 399.58 395.73 8.18 o -5 -2 1 184.27 171.83 21.82 o -4 -2 1 542.17 448.59 31.25 o -3 -2 1 56.14 68.74 1.56 o -2 -2 1 133.15 141.38 2.77 o 0 -2 1 858.96 989.22 32.43 o 2 -2 1 1890.19 1956.91 42.85 o 3 -2 1 1070.50 983.44 5.52 o 4 -2 1 978.13 956.29 81.26 o 5 -2 1 1267.02 1425.46 8.71 o 6 -2 1 98.65 131.61 3.32 o 7 -2 1 20.10 27.76 1.67 o -7 -1 1 197.76 228.45 3.56 o -6 -1 1 210.11 244.43 6.95 o -5 -1 1 3.04 19.17 7.29 o -4 -1 1 298.05 283.16 4.55 o -3 -1 1 953.85 866.00 17.74 o -2 -1 1 336.56 363.55 4.52 o -1 -1 1 90.34 140.55 1.54 o 0 -1 1 407.68 509.48 1.30 o 1 -1 1 107.93 111.03 25.43 o 2 -1 1 3200.50 3126.28 5.93 o 3 -1 1 1000.61 794.11 11.41 o 4 -1 1 26.21 37.79 1.64 o 5 -1 1 0.16 0.02 1.48 o 6 -1 1 813.95 1032.19 7.68 o 7 -1 1 101.24 158.09 3.29 o -7 0 1 0.27 0.93 1.29 o -6 0 1 520.14 579.15 9.43 o -5 0 1 438.02 477.55 15.44 o -4 0 1 886.64 885.83 6.18 o -3 0 1 146.92 123.72 8.15 o -2 0 1 5263.31 5705.26 81.25 o -1 0 1 2507.16 2514.89 21.95 o 1 0 1 2851.00 3309.99 44.05 o 2 0 1 979.28 925.07 21.89 o 3 0 1 565.95 524.19 5.01 o 4 0 1 1212.69 930.55 41.76 o 5 0 1 23.44 25.59 2.21 o 6 0 1 700.98 839.90 10.86 o 7 0 1 15.66 22.35 1.81 o -7 1 1 98.65 108.97 2.77 o -6 1 1 367.34 411.94 7.18 o -5 1 1 672.08 646.32 10.04 o -4 1 1 851.81 857.76 5.74 o -3 1 1 1300.43 1175.82 48.99 o -2 1 1 2616.01 2530.60 28.66 o -1 1 1 291.35 387.57 35.03 o 0 1 1 510.39 636.33 3.08 o 2 1 1 2616.71 2592.51 5.28 o 3 1 1 402.92 423.78 2.89 o 4 1 1 394.64 286.83 8.59 o 5 1 1 659.05 712.09 8.08 o 6 1 1 131.87 162.81 5.21 o 7 1 1 479.81 546.38 4.95 o -7 2 1 404.65 457.26 4.66 o -6 2 1 106.31 110.87 3.58 o -5 2 1 895.45 935.20 10.36 o -4 2 1 155.01 151.58 2.01 o -3 2 1 20.14 28.36 3.03 o -2 2 1 1235.10 1055.35 31.00 o -1 2 1 2509.52 2985.16 8.58 o 0 2 1 168.67 248.26 39.66 o 1 2 1 177.33 167.37 2.31 o 2 2 1 535.98 538.07 7.35 o 3 2 1 1749.53 1923.97 127.68 o 4 2 1 1008.63 966.13 8.94 o 5 2 1 293.27 284.10 5.18 o 6 2 1 59.83 65.40 3.20 o -7 3 1 124.66 148.60 2.28 o -6 3 1 199.02 195.90 4.01 o -5 3 1 316.81 290.20 6.64 o -4 3 1 1457.93 1372.75 7.97 o -3 3 1 582.67 589.14 61.25 o -2 3 1 102.35 112.06 2.24 o -1 3 1 59.44 71.70 8.15 o 0 3 1 3026.26 3572.71 181.89 o 1 3 1 538.91 550.21 11.50 o 2 3 1 1056.30 1087.97 13.03 o 3 3 1 1.50 8.88 1.84 o 4 3 1 205.83 186.89 6.52 o 5 3 1 194.32 157.78 5.79 o 6 3 1 637.68 611.88 6.88 o -6 4 1 1509.84 1575.16 9.33 o -5 4 1 33.90 47.27 3.88 o -4 4 1 125.81 121.86 5.45 o -3 4 1 801.76 771.99 11.59 o -1 4 1 202.93 223.66 3.41 o 0 4 1 830.29 886.47 12.65 o 1 4 1 31.88 31.16 1.60 o 2 4 1 93.60 111.30 8.60 o 3 4 1 782.43 665.97 6.39 o 4 4 1 214.49 182.54 3.53 o 5 4 1 0.34 1.34 2.28 o 6 4 1 10.77 11.74 1.47 o -6 5 1 24.89 19.01 2.54 o -5 5 1 1124.97 807.81 11.13 o -4 5 1 2.71 9.68 3.58 o -3 5 1 1752.90 1532.62 18.38 o -2 5 1 1.37 -1.29 1.73 o -1 5 1 557.11 653.71 6.22 o 0 5 1 359.54 392.64 4.93 o 1 5 1 1315.52 1333.55 9.62 o 2 5 1 15.25 22.50 2.72 o 3 5 1 0.09 4.91 1.60 o 4 5 1 42.53 32.21 6.75 o 5 5 1 253.50 324.67 5.50 o -5 6 1 43.75 30.31 3.08 o -4 6 1 271.22 198.53 7.18 o -3 6 1 411.01 283.47 9.17 o -2 6 1 1402.46 959.28 16.61 o -1 6 1 438.79 278.05 24.95 o 0 6 1 2.22 8.54 3.64 o 1 6 1 45.73 42.95 2.63 o 2 6 1 1393.36 1248.85 13.87 o 3 6 1 447.92 355.49 16.51 o 4 6 1 78.93 69.23 4.52 o -4 7 1 521.32 434.39 7.51 o -3 7 1 227.77 167.68 4.46 o -2 7 1 141.77 116.28 4.81 o -1 7 1 52.66 22.77 6.88 o 0 7 1 1042.31 690.45 15.20 o 1 7 1 0.96 0.99 2.68 o 2 7 1 352.15 267.94 6.63 o 3 7 1 263.07 225.42 5.15 o -3 8 1 221.54 211.26 3.97 o -2 8 1 6.69 3.68 3.12 o -1 8 1 1.83 3.44 3.57 o 0 8 1 41.00 48.93 3.93 o 1 8 1 477.69 493.06 8.06 o 2 8 1 0.81 6.08 2.27 o 1 -9 2 17.95 18.20 1.90 o -3 -8 2 10.58 3.95 2.84 o -2 -8 2 3.14 8.30 3.17 o -1 -8 2 46.20 43.41 8.74 o 0 -8 2 27.90 15.20 4.49 o 1 -8 2 406.89 354.03 35.06 o 2 -8 2 25.07 36.70 3.76 o 3 -8 2 13.12 10.88 2.51 o -3 -7 2 61.14 47.42 3.22 o -2 -7 2 30.80 40.85 4.97 o -1 -7 2 493.72 465.14 10.09 o 0 -7 2 0.65 5.47 4.51 o 1 -7 2 10.60 12.00 3.53 o 2 -7 2 342.20 284.29 8.52 o 3 -7 2 265.61 255.65 7.52 o 4 -7 2 147.07 103.93 4.09 o -4 -6 2 465.42 401.70 6.63 o -3 -6 2 246.00 224.01 27.92 o -2 -6 2 90.95 91.02 5.29 o -1 -6 2 28.89 34.95 3.61 o 0 -6 2 884.82 1095.32 43.33 o 1 -6 2 148.38 165.67 9.92 o 2 -6 2 102.45 125.25 6.09 o 3 -6 2 2.56 5.30 3.33 o 4 -6 2 107.00 110.73 4.98 o 5 -6 2 162.45 110.13 3.57 o -5 -5 2 192.86 145.80 5.30 o -4 -5 2 46.13 41.39 2.61 o -3 -5 2 783.80 666.53 35.44 o -2 -5 2 2804.37 3000.03 36.54 o -1 -5 2 163.20 210.32 28.54 o 0 -5 2 307.03 416.42 4.06 o 1 -5 2 632.22 792.01 59.49 o 2 -5 2 574.22 782.57 10.94 o 3 -5 2 1103.88 972.28 119.72 o 4 -5 2 539.20 491.22 8.72 o 5 -5 2 137.36 111.66 3.99 o 6 -5 2 3.26 3.13 0.99 o -6 -4 2 0.08 1.79 2.01 o -5 -4 2 852.43 478.48 9.91 o -4 -4 2 10.63 10.71 2.07 o -3 -4 2 174.52 176.24 13.44 o -2 -4 2 544.73 628.95 57.81 o -1 -4 2 419.44 517.72 7.58 o 0 -4 2 905.04 1239.92 16.27 o 1 -4 2 4711.58 6248.59 90.50 o 2 -4 2 30.64 29.33 1.72 o 3 -4 2 25.01 25.24 2.04 o 4 -4 2 707.70 660.78 8.71 o 5 -4 2 876.17 874.79 80.22 o 6 -4 2 20.25 28.10 1.81 o -6 -3 2 21.17 20.88 3.04 o -5 -3 2 283.38 144.86 7.28 o -4 -3 2 618.36 544.41 62.87 o -3 -3 2 1206.69 1554.35 9.49 o -2 -3 2 91.56 79.20 11.83 o -1 -3 2 551.62 628.22 4.97 o 0 -3 2 459.18 584.75 11.02 o 1 -3 2 16.89 30.77 0.89 o 2 -3 2 1785.65 1644.88 8.13 o 3 -3 2 94.00 82.43 1.77 o 4 -3 2 103.35 120.87 2.62 o 5 -3 2 15.12 17.65 1.57 o 6 -3 2 197.40 248.06 10.94 o 7 -3 2 165.38 217.07 2.80 o -7 -2 2 27.71 27.81 1.24 o -6 -2 2 360.74 316.12 7.41 o -5 -2 2 298.74 157.07 8.50 o -4 -2 2 1031.36 949.38 227.18 o -3 -2 2 438.49 455.15 3.44 o -2 -2 2 391.58 473.80 49.66 o -1 -2 2 2096.04 2201.41 109.66 o 1 -2 2 1994.14 2116.70 48.00 o 2 -2 2 259.62 263.97 16.30 o 3 -2 2 1568.78 1353.99 47.68 o 4 -2 2 395.08 426.14 6.73 o 5 -2 2 851.89 977.05 7.28 o 6 -2 2 292.68 328.74 4.14 o 7 -2 2 51.66 63.00 2.06 o -7 -1 2 291.98 305.29 3.91 o -6 -1 2 0.28 3.13 2.37 o -5 -1 2 167.66 89.23 6.60 o -4 -1 2 143.05 132.20 3.44 o -3 -1 2 3058.03 2867.57 63.70 o -2 -1 2 532.32 594.92 19.84 o -1 -1 2 11.60 17.04 1.78 o 0 -1 2 1035.45 1063.72 9.74 o 1 -1 2 8067.30 8215.12 623.07 o 2 -1 2 1387.56 1251.03 5.54 o 3 -1 2 5913.08 5698.71 62.96 o 4 -1 2 333.28 377.71 25.13 o 5 -1 2 482.22 512.80 6.38 o 6 -1 2 397.56 496.15 5.41 o 7 -1 2 209.62 262.73 3.74 o -7 0 2 18.65 18.51 1.47 o -6 0 2 454.70 476.72 8.03 o -5 0 2 884.04 748.62 11.61 o -4 0 2 1.65 9.24 1.00 o -3 0 2 0.15 4.35 0.68 o -2 0 2 1577.59 1627.77 176.22 o -1 0 2 376.16 461.56 4.77 o 0 0 2 6.76 15.81 0.83 o 1 0 2 1.76 6.65 0.49 o 2 0 2 2983.39 2863.05 39.28 o 3 0 2 305.45 278.02 6.43 o 4 0 2 1695.46 1637.97 60.04 o 5 0 2 352.36 348.79 5.13 o 6 0 2 122.18 134.99 4.52 o 7 0 2 33.62 42.44 1.76 o -7 1 2 6.97 8.02 1.26 o -6 1 2 41.41 52.78 2.93 o -5 1 2 443.23 442.63 6.92 o -4 1 2 1749.29 1714.92 19.04 o -3 1 2 758.74 809.88 41.91 o -2 1 2 1326.45 1538.81 78.55 o -1 1 2 1596.08 1779.38 6.54 o 0 1 2 1022.67 1143.76 68.75 o 1 1 2 2272.94 2443.56 28.00 o 2 1 2 2685.48 2900.83 36.47 o 3 1 2 158.71 189.36 12.58 o 4 1 2 52.91 49.37 9.19 o 5 1 2 662.93 711.09 13.53 o 6 1 2 217.70 221.86 10.03 o 7 1 2 103.14 101.08 1.96 o -7 2 2 635.17 780.73 5.68 o -6 2 2 219.80 218.58 4.49 o -5 2 2 976.39 977.46 9.12 o -4 2 2 0.36 0.00 1.21 o -3 2 2 1422.27 1456.29 63.96 o -2 2 2 401.49 375.17 45.84 o -1 2 2 5351.24 5839.59 13.24 o 0 2 2 517.32 565.07 4.03 o 1 2 2 189.66 204.91 1.64 o 2 2 2 349.86 391.43 6.39 o 3 2 2 1195.25 1221.36 9.06 o 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