#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210173.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_2210173_Fobs loop_ _publ_author_name 'Shettigar, Venkataraya' 'Rosli, Mohd Mustaqim' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Patil, P. S.' 'Dharmaprakash, S. M.' _publ_section_title ; 1-(4-Bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code CI2146 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4128 _journal_page_last o4129 _journal_volume 62 _journal_year 2006 _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 119.088 _cell_angle_gamma 90.000 _cell_length_a 15.7797 _cell_length_b 5.8463 _cell_length_c 32.4291 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.5844 _[local]_cod_data_source_file ci2146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2146 C16 H13 Br O2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 708.49 _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 12016.17 -0.76 0.76 o 2 0 0 750.61 904.52 28.52 o 3 0 0 565.51 694.57 28.70 o 4 0 0 7792.56 8182.53 357.48 o 5 0 0 15830.48 16664.57 419.03 o 6 0 0 20317.74 21328.24 535.74 o 7 0 0 46548.56 48042.14 1021.84 o 8 0 0 18973.29 19637.45 379.48 o 9 0 0 941.11 1037.80 40.87 o 10 0 0 150.49 168.84 10.64 o 11 0 0 376.54 364.00 15.79 o 12 0 0 4.57 25.79 11.80 o 13 0 0 835.91 783.45 29.61 o 14 0 0 142.95 244.92 30.72 o 15 0 0 651.38 742.87 60.13 o 16 0 0 972.63 1271.22 106.39 o 17 0 0 28.64 63.33 24.99 o 18 0 0 647.65 689.53 34.66 o 19 0 0 167.93 147.39 29.27 o 20 0 0 776.15 753.21 36.77 o 21 0 0 872.12 898.18 40.04 o 22 0 0 408.02 474.71 43.31 o 23 0 0 192.32 170.23 49.15 o 1 1 0 3054.52 2865.01 345.53 o 2 1 0 7180.44 7549.38 120.89 o 3 1 0 44387.25 45424.59 1138.37 o 4 1 0 52982.35 54768.09 1372.46 o 5 1 0 8606.53 8634.91 230.52 o 6 1 0 11539.16 12186.28 171.11 o 7 1 0 333.65 464.22 26.26 o 8 1 0 1055.48 1099.70 19.26 o 9 1 0 4047.30 3979.17 49.29 o 10 1 0 3907.29 3677.04 43.57 o 11 1 0 6135.05 5830.26 64.09 o 12 1 0 967.40 1206.61 25.64 o 13 1 0 389.85 444.60 13.01 o 14 1 0 121.40 138.28 12.75 o 15 1 0 8.49 14.87 12.94 o 16 1 0 10.11 62.75 15.42 o 17 1 0 239.60 298.98 18.02 o 18 1 0 521.01 681.32 36.17 o 19 1 0 1062.89 1022.89 31.03 o 20 1 0 484.81 604.84 27.40 o 21 1 0 92.29 121.18 24.36 o 22 1 0 0.28 8.76 26.26 o 23 1 0 426.48 414.24 37.02 o 0 2 0 11672.76 13063.75 329.56 o 1 2 0 7205.99 6701.88 453.63 o 2 2 0 12532.24 13817.60 284.63 o 3 2 0 6.20 0.36 8.99 o 4 2 0 1256.60 1362.37 31.65 o 5 2 0 1956.99 1994.59 43.27 o 6 2 0 1439.99 1415.65 30.01 o 7 2 0 5526.14 5353.12 79.16 o 8 2 0 2356.22 2244.54 31.73 o 9 2 0 939.47 959.75 16.41 o 10 2 0 109.48 157.09 9.05 o 11 2 0 145.28 146.99 9.15 o 12 2 0 4.16 18.84 9.22 o 13 2 0 206.00 233.22 12.64 o 14 2 0 159.76 212.35 11.52 o 15 2 0 193.34 291.45 15.16 o 16 2 0 1.09 58.22 15.21 o 17 2 0 12.61 10.67 15.63 o 18 2 0 187.35 241.86 19.67 o 19 2 0 0.71 3.22 23.29 o 20 2 0 19.43 61.66 28.25 o 21 2 0 3.69 32.77 32.14 o 22 2 0 424.71 546.07 43.23 o 23 2 0 462.33 481.06 40.47 o 1 3 0 539.86 624.04 17.46 o 2 3 0 782.26 965.31 26.49 o 3 3 0 631.58 625.93 28.02 o 4 3 0 1.13 28.62 10.71 o 5 3 0 833.96 769.52 18.03 o 6 3 0 25.27 31.83 6.76 o 7 3 0 268.46 297.92 11.88 o 8 3 0 3214.31 3088.66 41.85 o 9 3 0 333.92 399.91 13.92 o 10 3 0 770.93 793.37 20.58 o 11 3 0 0.24 38.36 12.50 o 12 3 0 183.88 205.03 13.65 o 13 3 0 163.20 138.91 14.13 o 14 3 0 212.73 230.49 16.35 o 15 3 0 66.80 50.12 17.41 o 16 3 0 69.32 88.21 21.77 o 17 3 0 659.77 616.39 30.28 o 18 3 0 25.06 146.75 35.22 o 19 3 0 231.57 270.66 30.55 o 20 3 0 138.59 108.69 31.01 o 21 3 0 80.52 79.76 35.99 o 22 3 0 4.17 52.88 37.78 o 0 4 0 637.17 679.62 29.87 o 1 4 0 3301.55 3169.16 56.65 o 2 4 0 2979.92 3336.86 45.05 o 3 4 0 1090.40 1023.83 17.27 o 4 4 0 204.93 214.85 9.31 o 5 4 0 19.66 39.29 11.84 o 6 4 0 5152.34 4975.31 66.22 o 7 4 0 2787.97 2626.31 37.05 o 8 4 0 447.08 464.91 17.67 o 9 4 0 2137.45 2039.58 36.13 o 10 4 0 373.25 379.87 17.25 o 11 4 0 397.68 367.30 18.20 o 12 4 0 42.60 50.30 16.74 o 13 4 0 30.71 40.97 17.10 o 14 4 0 5.62 29.30 19.57 o 15 4 0 62.31 87.45 21.25 o 16 4 0 28.82 44.06 32.80 o 17 4 0 152.39 131.29 30.12 o 18 4 0 76.10 105.59 34.64 o 19 4 0 161.57 195.74 36.52 o 20 4 0 36.55 78.32 38.21 o 21 4 0 269.93 261.87 41.45 o 1 5 0 1791.35 1782.03 30.91 o 2 5 0 4031.30 4142.11 52.75 o 3 5 0 5597.86 5358.90 66.92 o 4 5 0 14625.20 14773.03 176.30 o 5 5 0 1649.28 1789.33 30.30 o 6 5 0 757.91 716.36 18.88 o 7 5 0 241.18 230.08 13.95 o 8 5 0 205.07 174.87 14.69 o 9 5 0 213.08 231.43 15.66 o 10 5 0 694.16 716.64 23.62 o 11 5 0 1502.57 1497.29 33.80 o 12 5 0 801.09 843.57 28.33 o 13 5 0 143.20 143.39 22.70 o 14 5 0 2.43 -0.95 24.66 o 15 5 0 0.82 -15.01 26.90 o 16 5 0 268.01 241.92 31.19 o 17 5 0 458.27 435.73 33.25 o 18 5 0 44.12 39.24 31.60 o 19 5 0 13.72 33.96 38.66 o 20 5 0 145.96 185.55 42.22 o 0 6 0 4481.23 5143.88 145.50 o 1 6 0 3566.28 3594.74 53.72 o 2 6 0 4287.34 4207.14 57.96 o 3 6 0 158.08 184.48 13.77 o 4 6 0 210.53 223.11 19.64 o 5 6 0 569.25 595.41 21.64 o 6 6 0 1641.62 1596.76 35.06 o 7 6 0 2228.05 2178.66 46.99 o 8 6 0 2185.73 2095.00 39.86 o 9 6 0 722.98 738.11 37.74 o 10 6 0 11.29 -14.50 20.25 o 11 6 0 0.66 6.85 22.12 o 12 6 0 3.87 4.85 24.92 o 13 6 0 2.95 29.16 31.33 o 14 6 0 24.74 35.94 33.20 o 15 6 0 65.93 68.13 29.55 o 16 6 0 634.04 642.33 36.66 o 17 6 0 3.53 15.60 38.61 o 18 6 0 2.97 12.37 34.17 o 1 7 0 696.30 696.03 26.64 o 2 7 0 1591.03 1656.95 38.54 o 3 7 0 2439.25 2632.11 48.39 o 4 7 0 2078.82 2075.09 41.49 o 5 7 0 785.89 868.16 27.43 o 6 7 0 761.90 727.40 26.35 o 7 7 0 115.17 116.77 21.05 o 8 7 0 78.19 47.81 20.56 o 9 7 0 342.29 366.22 28.03 o 10 7 0 503.74 488.04 33.26 o 11 7 0 321.13 385.60 37.29 o 12 7 0 202.26 166.80 33.65 o 13 7 0 14.45 -19.02 51.72 o 14 7 0 36.82 10.80 37.47 o 15 7 0 5.46 -1.36 38.59 o 16 7 0 71.51 83.82 35.29 o 0 8 0 358.33 353.79 34.56 o 1 8 0 72.59 85.65 19.14 o 2 8 0 75.47 83.36 18.24 o 3 8 0 69.58 81.94 30.53 o 4 8 0 48.43 50.02 23.13 o 5 8 0 15.23 28.36 24.65 o 6 8 0 279.89 301.44 27.04 o 7 8 0 809.38 890.13 46.11 o 8 8 0 15.35 -10.87 42.07 o 9 8 0 18.87 -10.10 29.30 o 10 8 0 3.94 -35.65 35.65 o 11 8 0 82.14 31.72 59.37 o 12 8 0 403.92 379.83 40.58 o 13 8 0 13.91 -6.69 38.13 o 14 8 0 110.32 180.05 41.45 o 1 9 0 0.10 8.10 22.11 o 2 9 0 23.34 51.05 22.86 o 3 9 0 18.32 23.75 29.77 o 4 9 0 298.37 361.49 46.46 o 5 9 0 407.80 460.90 49.35 o 6 9 0 6.25 -16.53 49.43 o 7 9 0 129.17 146.04 34.62 o 8 9 0 44.62 6.10 41.41 o 9 9 0 2.30 -36.28 36.28 o 10 9 0 51.33 31.10 40.78 o -23 1 1 16.98 45.15 33.73 o -22 1 1 21.05 27.50 24.82 o -21 1 1 18.17 22.60 28.31 o -20 1 1 15.44 72.21 23.32 o -19 1 1 135.35 248.22 21.58 o -18 1 1 406.04 420.97 22.25 o -17 1 1 127.07 141.06 16.72 o -16 1 1 375.33 344.42 16.65 o -15 1 1 16.30 24.38 12.00 o -14 1 1 579.80 651.95 16.95 o -13 1 1 894.73 941.29 18.86 o -12 1 1 10770.20 10335.48 109.77 o -11 1 1 3299.39 3224.38 37.69 o -10 1 1 307.28 364.48 9.74 o -9 1 1 58.03 70.30 9.63 o -8 1 1 388.66 444.25 11.24 o -7 1 1 2479.25 2543.87 53.31 o -6 1 1 11280.21 11082.76 374.64 o -5 1 1 22007.45 23223.67 584.07 o -4 1 1 18081.41 18077.35 455.08 o -3 1 1 3441.60 3742.40 96.28 o -2 1 1 193.50 212.19 5.18 o -1 1 1 11.54 8.29 2.08 o 0 1 1 775.87 852.79 19.02 o 1 1 1 34490.16 37003.13 930.06 o 2 1 1 51.77 111.37 5.15 o 3 1 1 4038.67 4357.10 90.76 o 4 1 1 1061.99 1262.14 24.45 o 5 1 1 360.23 464.77 12.99 o 6 1 1 172.64 174.58 8.49 o 7 1 1 356.88 453.23 11.10 o 8 1 1 327.69 430.25 17.34 o 9 1 1 10.79 60.97 8.04 o 10 1 1 219.01 254.27 8.86 o 11 1 1 131.74 258.06 13.54 o 12 1 1 3620.60 3370.79 39.60 o 13 1 1 253.85 290.23 13.68 o 14 1 1 529.82 478.42 15.21 o 15 1 1 105.81 149.52 15.85 o 16 1 1 1710.60 1702.94 43.11 o 17 1 1 1561.70 1627.21 35.51 o 18 1 1 573.38 651.45 22.84 o 19 1 1 606.69 684.89 32.47 o 20 1 1 342.42 435.43 27.36 o 21 1 1 30.80 3.09 27.38 o 22 1 1 311.45 345.28 28.63 o 23 1 1 207.56 250.42 31.51 o -23 2 1 56.15 142.60 35.24 o -22 2 1 4.11 35.65 33.48 o -21 2 1 11.60 -2.99 27.91 o -20 2 1 30.36 25.16 24.02 o -19 2 1 111.08 116.50 24.03 o -18 2 1 455.60 476.09 21.78 o -17 2 1 281.78 355.34 17.84 o -16 2 1 2968.37 2998.53 44.69 o -15 2 1 3382.85 3133.04 43.56 o -14 2 1 3042.21 2774.65 36.53 o -13 2 1 19.45 25.33 9.90 o -12 2 1 261.01 218.45 10.40 o -11 2 1 148.87 174.58 9.08 o -10 2 1 10039.83 9436.93 103.43 o -9 2 1 12877.58 12192.52 137.81 o -8 2 1 28577.88 27692.33 319.99 o -7 2 1 12271.99 11851.82 186.65 o -6 2 1 2298.91 2062.17 44.79 o -5 2 1 186.40 170.61 18.49 o -4 2 1 473.27 432.67 13.69 o -3 2 1 8682.33 9244.30 191.59 o -2 2 1 13341.39 13351.36 237.91 o -1 2 1 60336.88 60828.50 1080.24 o 0 2 1 11464.75 11813.41 210.93 o 1 2 1 3224.96 3472.29 73.76 o 2 2 1 1430.87 1485.01 33.83 o 3 2 1 0.67 17.73 6.81 o 4 2 1 3613.55 4032.94 85.77 o 5 2 1 6930.12 7487.42 147.03 o 6 2 1 36.22 198.39 14.35 o 7 2 1 207.94 443.98 19.65 o 8 2 1 5.78 166.43 18.17 o 9 2 1 1.67 96.94 11.68 o 10 2 1 607.13 553.78 13.02 o 11 2 1 306.15 315.81 9.82 o 12 2 1 2752.54 2579.43 32.10 o 13 2 1 3436.78 3420.62 39.29 o 14 2 1 1509.01 1415.98 22.19 o 15 2 1 3119.33 3186.66 44.48 o 16 2 1 429.61 440.59 17.62 o 17 2 1 6.06 -5.46 15.84 o 18 2 1 244.92 274.14 19.83 o 19 2 1 974.40 922.86 34.46 o 20 2 1 1676.86 1580.95 45.67 o 21 2 1 1162.95 1227.07 52.12 o 22 2 1 1240.60 1139.72 60.12 o -22 3 1 159.69 187.25 43.03 o -21 3 1 20.55 145.73 45.50 o -20 3 1 39.26 80.23 29.90 o -19 3 1 986.56 1088.29 40.52 o -18 3 1 489.49 580.55 28.46 o -17 3 1 107.58 122.08 24.79 o -16 3 1 75.87 54.71 18.91 o -15 3 1 4.11 -17.24 17.24 o -14 3 1 2417.91 2298.03 40.26 o -13 3 1 3466.47 3350.21 46.44 o -12 3 1 8022.04 7727.32 95.13 o -11 3 1 13480.56 12587.66 158.28 o -10 3 1 7085.17 6549.88 84.86 o -9 3 1 52.99 68.70 10.40 o -8 3 1 51.58 55.84 11.46 o -7 3 1 3499.42 3453.90 45.20 o -6 3 1 21243.81 20343.33 240.52 o -5 3 1 20289.81 21525.24 285.85 o -4 3 1 27816.75 27339.76 561.81 o -3 3 1 8534.53 8208.52 171.61 o -2 3 1 2746.83 2617.20 58.18 o -1 3 1 27.20 36.19 8.66 o 0 3 1 1624.69 1670.37 34.13 o 1 3 1 3468.65 3529.96 76.48 o 2 3 1 4358.54 4217.01 90.34 o 3 3 1 11013.85 11214.35 232.81 o 4 3 1 3308.93 3604.44 66.49 o 5 3 1 1433.45 1461.69 22.48 o 6 3 1 8.02 69.96 8.83 o 7 3 1 211.83 211.92 9.51 o 8 3 1 0.69 95.02 12.62 o 9 3 1 838.92 997.13 21.71 o 10 3 1 87.51 242.87 20.13 o 11 3 1 694.30 769.54 23.11 o 12 3 1 182.82 236.44 14.15 o 13 3 1 8.16 12.25 13.63 o 14 3 1 181.72 130.87 15.87 o 15 3 1 755.66 844.94 26.30 o 16 3 1 1531.81 1314.45 37.17 o 17 3 1 1476.67 1390.78 49.18 o 18 3 1 2733.70 2451.84 59.06 o 19 3 1 2014.72 1985.39 77.04 o 20 3 1 70.53 121.03 31.76 o 21 3 1 76.36 68.40 37.29 o 22 3 1 771.91 777.06 75.82 o -21 4 1 33.67 114.90 38.80 o -20 4 1 125.56 95.72 38.16 o -19 4 1 58.58 40.00 35.75 o -18 4 1 15.77 48.87 33.10 o -17 4 1 225.38 239.91 28.85 o -16 4 1 392.04 399.33 24.27 o -15 4 1 1495.66 1516.91 36.59 o -14 4 1 1834.05 1666.51 36.92 o -13 4 1 759.12 809.94 26.71 o -12 4 1 6.15 26.49 16.40 o -11 4 1 12.77 27.71 15.12 o -10 4 1 7097.47 6460.63 92.87 o -9 4 1 1315.13 1276.33 25.16 o -8 4 1 9319.44 8891.73 109.98 o -7 4 1 11662.56 11156.27 142.61 o -6 4 1 2326.66 2231.42 35.90 o -5 4 1 912.40 914.80 17.08 o -4 4 1 394.88 380.36 10.82 o -3 4 1 7393.55 7517.13 90.94 o -2 4 1 1664.05 1700.33 30.07 o -1 4 1 11026.13 12229.30 183.69 o 0 4 1 11350.68 12175.83 201.24 o 1 4 1 2048.83 2088.58 39.62 o 2 4 1 589.71 573.93 13.04 o 3 4 1 626.98 576.25 13.07 o 4 4 1 286.95 385.58 14.57 o 5 4 1 724.64 739.12 15.54 o 6 4 1 45.09 222.44 30.70 o 7 4 1 5484.71 5092.01 65.32 o 8 4 1 2177.38 2217.15 35.24 o 9 4 1 273.82 278.26 14.90 o 10 4 1 183.54 182.86 15.38 o 11 4 1 0.41 20.57 15.71 o 12 4 1 113.69 161.71 17.47 o 13 4 1 797.50 833.52 42.14 o 14 4 1 1059.67 1035.88 28.31 o 15 4 1 1814.99 1797.34 42.83 o 16 4 1 245.20 267.87 25.88 o 17 4 1 115.54 145.88 29.16 o 18 4 1 562.65 554.72 39.67 o 19 4 1 552.29 598.71 47.34 o 20 4 1 122.62 194.18 39.38 o 21 4 1 1272.15 1280.28 95.95 o -20 5 1 122.43 89.47 39.41 o -19 5 1 78.20 107.78 39.53 o -18 5 1 67.49 108.14 31.17 o -17 5 1 211.46 173.65 30.49 o -16 5 1 22.11 36.86 29.09 o -15 5 1 382.14 376.48 26.79 o -14 5 1 447.95 461.52 26.45 o -13 5 1 235.82 235.06 24.37 o -12 5 1 542.92 631.93 28.22 o -11 5 1 1218.35 1176.83 32.60 o -10 5 1 134.44 145.18 18.42 o -9 5 1 194.97 187.96 15.33 o -8 5 1 198.01 175.77 13.52 o -7 5 1 172.16 186.99 14.35 o -6 5 1 364.82 395.41 15.17 o -5 5 1 55.93 81.94 11.45 o -4 5 1 16536.74 15859.26 189.01 o -3 5 1 704.23 744.75 17.49 o -2 5 1 25.04 35.78 8.99 o -1 5 1 167.81 180.58 11.45 o 0 5 1 487.17 530.49 13.37 o 1 5 1 1530.85 1514.02 26.25 o 2 5 1 135.81 229.48 16.12 o 3 5 1 5493.49 5115.62 64.22 o 4 5 1 23.84 273.38 48.14 o 5 5 1 143.42 163.40 13.85 o 6 5 1 69.76 42.69 12.26 o 7 5 1 921.97 851.33 21.81 o 8 5 1 82.94 150.95 14.02 o 9 5 1 385.48 382.85 17.51 o 10 5 1 2.53 41.58 16.51 o 11 5 1 6.10 26.38 17.38 o 12 5 1 907.80 856.31 26.57 o 13 5 1 96.58 86.96 33.85 o 14 5 1 202.82 175.87 27.53 o 15 5 1 267.09 254.92 28.76 o 16 5 1 92.23 153.54 29.27 o 17 5 1 173.22 199.62 32.11 o 18 5 1 13.63 -4.10 31.13 o 19 5 1 248.57 322.79 41.60 o 20 5 1 27.20 -10.41 40.10 o -19 6 1 86.37 116.71 35.69 o -18 6 1 57.35 35.33 33.77 o -17 6 1 134.38 78.28 33.57 o -16 6 1 122.42 138.34 35.10 o -15 6 1 25.20 -2.49 30.28 o -14 6 1 70.40 56.56 32.97 o -13 6 1 31.77 -22.08 29.63 o -12 6 1 83.67 68.17 23.95 o -11 6 1 12.93 10.40 21.91 o -10 6 1 73.95 51.41 21.47 o -9 6 1 161.73 179.51 18.74 o -8 6 1 274.76 290.09 21.72 o -7 6 1 30.39 28.24 17.16 o -6 6 1 373.77 352.02 19.27 o -5 6 1 702.80 721.88 21.02 o -4 6 1 129.77 131.09 16.35 o -3 6 1 7.72 21.58 12.62 o -2 6 1 386.24 367.14 13.90 o -1 6 1 932.77 887.83 21.92 o 0 6 1 181.20 201.43 18.35 o 1 6 1 339.70 373.04 14.14 o 2 6 1 203.72 252.08 12.56 o 3 6 1 229.51 226.96 15.75 o 4 6 1 250.16 262.11 18.59 o 5 6 1 109.75 100.96 15.26 o 6 6 1 59.62 49.73 15.45 o 7 6 1 49.22 54.55 15.68 o 8 6 1 216.71 233.68 26.73 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