#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213348.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_2213348_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Mayekar, Anil M.' 'Narayana, B.' 'Sarojini, B. K.' 'Bolte, Michael' _publ_section_title ; 2,3-Dibromo-3-(5-bromo-6-methoxy-2-naphthyl)-1-(2,4-dichlorophenyl)propan-1-one ; _journal_coeditor_code HB2359 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2345 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.298 _cell_angle_gamma 90.000 _cell_length_a 9.3506 _cell_length_b 9.8861 _cell_length_c 21.7179 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7168 _[local]_cod_data_source_file hb2359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat80 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.38 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 10879.70 10652.75 129.53 o 4 0 0 18214.54 18942.82 134.49 o 6 0 0 7158.88 7139.28 88.80 o 8 0 0 18.46 25.23 37.74 o 10 0 0 6769.39 6459.04 380.96 o 12 0 0 241.62 237.92 27.58 o 1 1 0 3487.52 2700.98 43.22 o 2 1 0 148.01 160.26 23.10 o 3 1 0 20109.37 20154.09 540.95 o 4 1 0 510.72 566.81 26.71 o 5 1 0 5.00 25.87 26.40 o 6 1 0 2088.08 2046.46 33.69 o 7 1 0 2388.10 2301.67 52.56 o 8 1 0 1637.04 1652.36 49.25 o 9 1 0 2410.92 2335.76 79.94 o 10 1 0 1955.91 1962.72 98.19 o 11 1 0 175.53 160.75 19.56 o 12 1 0 285.92 260.02 18.85 o 0 2 0 287.70 282.42 34.49 o 1 2 0 196.19 156.91 24.15 o 2 2 0 2486.57 1958.90 63.04 o 3 2 0 19387.53 19209.49 297.49 o 4 2 0 8963.51 8489.24 194.76 o 5 2 0 217.60 117.80 26.16 o 6 2 0 4056.86 3998.11 106.04 o 7 2 0 336.14 395.54 24.14 o 8 2 0 26.12 43.52 20.08 o 9 2 0 2927.09 2965.69 108.74 o 10 2 0 367.06 353.49 20.42 o 11 2 0 389.22 352.19 22.82 o 12 2 0 597.47 548.13 36.54 o 1 3 0 1232.88 944.81 39.90 o 2 3 0 2087.85 1829.30 31.71 o 3 3 0 526.51 520.99 24.36 o 4 3 0 397.93 339.67 30.49 o 5 3 0 644.28 633.94 25.16 o 6 3 0 294.46 335.96 28.74 o 7 3 0 449.58 398.60 25.17 o 8 3 0 1909.12 1831.75 27.53 o 9 3 0 57.96 70.12 19.24 o 10 3 0 317.54 312.69 19.17 o 11 3 0 427.86 361.19 22.50 o 12 3 0 617.54 531.50 42.43 o 0 4 0 10905.99 9626.17 718.24 o 1 4 0 6522.74 5742.06 187.46 o 2 4 0 22589.79 22153.70 393.74 o 3 4 0 13102.00 12019.62 171.74 o 4 4 0 1798.85 1885.37 69.42 o 5 4 0 330.21 318.24 31.96 o 6 4 0 845.92 884.77 41.62 o 7 4 0 14854.26 15321.58 387.98 o 8 4 0 4509.67 4136.08 117.70 o 9 4 0 40.76 70.54 20.85 o 10 4 0 946.47 846.28 45.94 o 11 4 0 181.67 173.65 21.66 o 12 4 0 48.49 47.99 17.80 o 1 5 0 18228.42 16603.49 471.03 o 2 5 0 4946.16 4869.23 103.81 o 3 5 0 6322.20 6383.08 174.56 o 4 5 0 1542.97 1541.84 42.73 o 5 5 0 565.44 555.95 33.42 o 6 5 0 423.68 470.63 34.15 o 7 5 0 15.75 27.73 22.42 o 8 5 0 6.74 14.56 24.50 o 9 5 0 256.65 245.22 22.62 o 10 5 0 23.30 15.60 16.20 o 11 5 0 473.54 420.51 42.19 o 0 6 0 382.36 321.11 29.55 o 1 6 0 1457.21 1253.96 29.81 o 2 6 0 442.20 398.20 21.09 o 3 6 0 2592.80 2254.79 59.18 o 4 6 0 48.92 100.24 18.41 o 5 6 0 2728.51 2902.51 58.90 o 6 6 0 692.69 700.18 27.69 o 7 6 0 1641.29 1677.95 58.24 o 8 6 0 5.03 4.68 24.17 o 9 6 0 124.31 137.88 19.26 o 10 6 0 3.05 25.97 17.40 o 11 6 0 1519.13 1233.99 99.71 o 1 7 0 3503.16 3301.01 79.09 o 2 7 0 48.40 53.76 19.33 o 3 7 0 769.76 767.05 31.00 o 4 7 0 159.02 192.89 19.39 o 5 7 0 1009.63 1094.21 39.98 o 6 7 0 225.69 259.14 26.04 o 7 7 0 187.54 201.74 25.29 o 8 7 0 226.53 228.29 24.23 o 9 7 0 615.19 592.83 53.82 o 10 7 0 23.11 29.66 15.03 o 11 7 0 1.89 16.29 18.45 o 0 8 0 250.36 287.09 25.73 o 1 8 0 4544.43 4245.15 87.78 o 2 8 0 3936.91 3930.46 169.17 o 3 8 0 1152.61 1155.16 49.83 o 4 8 0 549.46 546.72 24.50 o 5 8 0 3393.00 3509.38 180.05 o 6 8 0 23.39 31.05 25.43 o 7 8 0 4.94 37.46 19.35 o 8 8 0 1683.60 1545.04 115.10 o 9 8 0 835.87 789.81 35.59 o 10 8 0 3.93 -3.87 16.75 o 1 9 0 1220.81 1189.33 39.94 o 2 9 0 1906.71 1907.39 75.00 o 3 9 0 972.77 1029.03 43.68 o 4 9 0 2560.31 2659.02 86.84 o 5 9 0 553.63 623.37 35.71 o 6 9 0 3541.92 3743.76 198.89 o 7 9 0 492.57 495.89 39.51 o 8 9 0 591.48 499.94 41.42 o 9 9 0 2.58 37.53 16.75 o 0 10 0 2653.24 2488.98 224.51 o 1 10 0 18.79 56.33 16.11 o 2 10 0 692.33 734.42 31.34 o 3 10 0 251.23 287.41 16.20 o 4 10 0 2645.70 2837.50 172.20 o 5 10 0 11.25 4.26 16.55 o 6 10 0 12.95 8.81 25.41 o 7 10 0 95.57 127.24 19.15 o 8 10 0 612.26 515.19 83.64 o 1 11 0 56.27 74.77 14.45 o 2 11 0 556.30 511.77 60.76 o 3 11 0 17.66 52.95 16.56 o 4 11 0 214.18 219.74 16.81 o 5 11 0 5.60 44.08 13.97 o 6 11 0 144.23 208.07 36.44 o 7 11 0 246.01 258.24 51.15 o 0 12 0 109.56 125.47 31.72 o 1 12 0 296.05 302.53 40.89 o 2 12 0 163.88 177.41 15.80 o 3 12 0 5.22 11.33 15.17 o 4 12 0 229.19 236.80 22.92 o 5 12 0 1379.20 1234.83 112.88 o 6 12 0 251.76 204.53 28.36 o 1 13 0 61.38 39.53 11.15 o 2 13 0 507.01 481.14 57.53 o 3 13 0 1.86 3.93 14.68 o 4 13 0 453.28 358.65 20.29 o -11 0 1 2665.54 2668.77 167.21 o -9 0 1 302.41 313.26 32.87 o -7 0 1 31.23 48.92 39.04 o -5 0 1 6223.48 6297.70 97.30 o -3 0 1 40273.99 43169.66 251.01 o 3 0 1 33156.48 32702.09 2567.65 o 5 0 1 666.68 704.03 47.53 o 7 0 1 12010.94 12411.36 661.18 o 9 0 1 1752.75 1867.91 173.88 o 11 0 1 2067.21 1958.66 224.82 o -12 1 1 18.84 35.74 15.90 o -11 1 1 1122.98 1123.26 67.28 o -10 1 1 14.49 15.63 17.86 o -9 1 1 3.64 30.77 20.44 o -8 1 1 64.25 97.70 20.92 o -7 1 1 233.05 263.67 30.84 o -6 1 1 5777.37 6006.95 92.17 o -5 1 1 18887.93 19808.87 551.72 o -4 1 1 302.58 250.01 27.09 o -3 1 1 24523.47 25896.84 437.08 o -2 1 1 15767.32 15595.83 497.67 o -1 1 1 15464.71 13319.34 443.75 o 1 1 1 802.34 745.19 26.93 o 2 1 1 10553.74 10473.13 231.05 o 3 1 1 415.84 340.96 23.43 o 4 1 1 46.33 46.05 24.61 o 5 1 1 6847.88 6551.82 88.28 o 6 1 1 3527.48 3348.77 67.11 o 7 1 1 1.26 15.26 27.23 o 8 1 1 4809.10 5032.74 109.29 o 9 1 1 1022.01 1035.41 36.69 o 10 1 1 766.94 726.68 44.42 o 11 1 1 51.48 61.69 18.51 o 12 1 1 328.33 298.86 20.60 o -12 2 1 1439.81 1359.21 82.40 o -11 2 1 32.26 42.89 17.52 o -10 2 1 414.19 402.46 19.83 o -9 2 1 2183.13 2286.14 49.47 o -8 2 1 1696.74 1720.18 23.41 o -7 2 1 428.05 398.19 23.79 o -6 2 1 7063.88 7226.17 177.19 o -5 2 1 9155.94 9124.12 115.66 o -4 2 1 3486.48 3193.79 40.35 o -3 2 1 30.71 73.69 24.79 o -2 2 1 67859.53 72896.36 2090.86 o -1 2 1 998.17 1048.68 46.37 o 0 2 1 92.12 136.61 19.41 o 1 2 1 13187.12 11874.95 246.40 o 2 2 1 13766.79 12179.15 187.18 o 3 2 1 614.10 566.45 22.58 o 4 2 1 845.14 798.03 29.91 o 5 2 1 648.70 587.26 30.36 o 6 2 1 269.35 311.21 23.57 o 7 2 1 2462.12 2469.79 61.05 o 8 2 1 2035.56 1918.30 41.04 o 9 2 1 1230.33 1288.51 66.98 o 10 2 1 153.69 162.54 18.38 o 11 2 1 20.21 37.81 18.63 o 12 2 1 141.15 151.36 19.05 o -12 3 1 9.39 16.19 21.17 o -11 3 1 973.34 883.06 87.21 o -10 3 1 21.29 32.33 18.34 o -9 3 1 207.19 240.12 19.94 o -8 3 1 538.13 550.68 20.31 o -7 3 1 1682.87 1700.19 48.03 o -6 3 1 780.38 866.33 27.72 o -5 3 1 625.02 694.60 48.31 o -4 3 1 100.41 94.20 30.55 o -3 3 1 21721.01 21089.01 337.30 o -2 3 1 20886.14 19393.20 342.11 o -1 3 1 6393.12 5077.98 212.97 o 0 3 1 8624.61 7925.90 338.55 o 1 3 1 43081.01 41502.34 2000.37 o 2 3 1 14610.48 13728.54 276.95 o 3 3 1 1167.69 1102.30 26.64 o 4 3 1 66.92 59.90 26.60 o 5 3 1 705.55 667.03 26.83 o 6 3 1 12.77 -2.96 27.28 o 7 3 1 1680.67 1653.33 27.80 o 8 3 1 8102.85 7998.83 120.84 o 9 3 1 215.55 232.45 22.33 o 10 3 1 933.94 831.68 46.84 o 11 3 1 458.55 415.04 20.86 o 12 3 1 565.80 442.44 32.86 o -12 4 1 226.59 193.94 30.71 o -11 4 1 0.01 9.02 20.41 o -10 4 1 160.43 196.93 21.25 o -9 4 1 11.78 27.76 18.25 o -8 4 1 647.54 632.85 31.43 o -7 4 1 340.29 334.01 32.62 o -6 4 1 1812.72 1687.60 68.28 o -5 4 1 2177.37 1893.87 58.39 o -4 4 1 7596.29 7090.11 127.28 o -3 4 1 46.72 37.84 20.16 o -2 4 1 3995.80 3791.13 104.18 o -1 4 1 1238.73 939.24 46.48 o 0 4 1 4150.95 3285.51 103.78 o 1 4 1 4173.85 4013.31 63.20 o 2 4 1 1652.49 1536.32 32.86 o 3 4 1 2264.02 2262.26 32.86 o 4 4 1 10794.82 10769.94 212.06 o 5 4 1 8758.47 8574.12 184.72 o 6 4 1 14.24 19.36 23.76 o 7 4 1 2568.15 2627.47 90.93 o 8 4 1 39.46 47.07 22.38 o 9 4 1 1903.63 1901.32 107.41 o 10 4 1 1391.95 1321.72 87.08 o 11 4 1 393.42 306.56 22.58 o 12 4 1 19.56 37.34 22.99 o -12 5 1 133.61 114.03 26.85 o -11 5 1 143.72 137.93 16.81 o -10 5 1 228.50 252.19 17.86 o -9 5 1 320.87 292.77 20.27 o -8 5 1 1013.18 977.42 56.12 o -7 5 1 637.84 618.38 26.77 o -6 5 1 24.81 66.64 24.33 o -5 5 1 4706.57 4622.24 135.37 o -4 5 1 5955.02 5683.78 125.29 o -3 5 1 6454.35 6126.72 81.54 o -2 5 1 215.99 230.65 21.28 o -1 5 1 2088.64 2042.61 73.71 o 0 5 1 10557.83 9883.08 356.41 o 1 5 1 763.46 758.42 24.58 o 2 5 1 11025.50 10417.39 216.19 o 3 5 1 1827.84 1784.39 28.30 o 4 5 1 3.15 17.14 21.60 o 5 5 1 4075.98 4205.40 100.23 o 6 5 1 6159.07 5821.22 63.22 o 7 5 1 1301.28 1281.94 37.58 o 8 5 1 387.00 397.44 24.71 o 9 5 1 191.65 161.49 19.87 o 10 5 1 2279.08 2057.08 159.24 o 11 5 1 486.49 445.50 32.84 o -11 6 1 26.47 39.52 14.49 o -10 6 1 876.42 823.39 49.67 o -9 6 1 399.53 436.13 24.00 o -8 6 1 2069.42 2006.01 136.66 o -7 6 1 2557.83 2638.67 101.28 o -6 6 1 0.97 38.17 22.10 o -5 6 1 9161.32 9634.63 254.63 o -4 6 1 12835.71 12643.28 292.18 o -3 6 1 240.34 291.74 19.62 o -2 6 1 1430.26 1320.36 52.29 o -1 6 1 1.14 30.44 19.11 o 0 6 1 19360.46 18324.94 667.78 o 1 6 1 230.67 224.08 18.40 o 2 6 1 3935.40 3783.82 64.28 o 3 6 1 350.26 386.50 21.12 o 4 6 1 61.50 81.72 20.48 o 5 6 1 9465.44 9901.14 299.26 o 6 6 1 2961.24 2992.29 39.95 o 7 6 1 34.74 56.07 30.47 o 8 6 1 119.68 127.21 21.36 o 9 6 1 33.14 35.08 19.71 o 10 6 1 370.98 294.19 19.51 o 11 6 1 16.61 33.74 16.74 o -11 7 1 83.41 75.19 15.39 o -10 7 1 340.45 329.07 21.02 o -9 7 1 437.76 382.09 38.35 o -8 7 1 1476.89 1513.35 99.78 o -7 7 1 6.79 24.16 21.41 o -6 7 1 3148.56 3281.46 191.64 o -5 7 1 43.37 62.09 17.33 o -4 7 1 346.52 394.71 19.89 o -3 7 1 6314.10 6268.26 220.38 o -2 7 1 434.69 374.77 20.13 o -1 7 1 869.43 797.65 24.67 o 0 7 1 11088.63 10649.18 259.54 o 1 7 1 3267.54 2976.22 71.83 o 2 7 1 1008.80 962.03 39.80 o 3 7 1 1922.19 1809.95 57.77 o 4 7 1 2885.64 2836.35 88.78 o 5 7 1 1928.42 2013.88 84.64 o 6 7 1 2358.71 2215.62 83.15 o 7 7 1 546.75 503.00 25.69 o 8 7 1 0.13 -6.21 18.82 o 9 7 1 9.51 41.78 17.03 o 10 7 1 531.07 477.07 44.27 o -10 8 1 306.10 265.05 17.53 o -9 8 1 92.37 82.42 22.56 o -8 8 1 30.14 46.36 19.90 o -7 8 1 1637.70 1687.84 112.29 o -6 8 1 264.59 262.42 23.59 o -5 8 1 349.85 365.48 19.20 o -4 8 1 2706.62 2847.43 105.84 o -3 8 1 13.40 56.50 21.31 o -2 8 1 1328.95 1221.48 29.57 o -1 8 1 5083.83 4773.42 76.87 o 0 8 1 736.79 701.59 21.29 o 1 8 1 126.75 140.84 18.59 o 2 8 1 5233.28 5135.22 214.53 o 3 8 1 3025.40 3120.72 164.06 o 4 8 1 87.39 83.94 18.04 o 5 8 1 208.92 201.04 19.34 o 6 8 1 2952.98 3161.76 145.96 o 7 8 1 1.91 -1.27 24.57 o 8 8 1 2.36 5.96 17.94 o 9 8 1 1224.05 1132.81 95.88 o 10 8 1 63.39 61.90 13.82 o -9 9 1 204.47 165.35 20.60 o -8 9 1 102.02 111.13 19.69 o -7 9 1 151.12 145.98 23.39 o -6 9 1 729.54 751.10 28.41 o -5 9 1 101.18 130.21 19.48 o -4 9 1 68.94 97.95 18.34 o -3 9 1 250.29 270.84 28.06 o -2 9 1 21.38 42.40 15.81 o -1 9 1 5.22 21.45 18.31 o 0 9 1 251.65 252.40 18.68 o 1 9 1 355.98 352.32 29.83 o 2 9 1 7.80 27.20 17.01 o 3 9 1 5932.65 6054.61 254.48 o 4 9 1 354.14 379.32 18.68 o 5 9 1 110.93 102.57 18.95 o 6 9 1 9.01 34.29 19.53 o 7 9 1 183.18 180.51 31.23 o 8 9 1 150.51 125.63 24.19 o 9 9 1 300.25 288.48 18.21 o -8 10 1 3.46 12.33 21.25 o -7 10 1 2488.30 2574.47 284.42 o -6 10 1 1045.29 1026.39 73.69 o -5 10 1 72.91 87.09 14.63 o -4 10 1 808.84 858.89 56.47 o -3 10 1 1394.91 1457.28 69.30 o -2 10 1 394.04 406.93 24.15 o -1 10 1 3598.45 3419.26 170.40 o 0 10 1 43.12 68.03 16.48 o 1 10 1 9.86 43.98 17.16 o 2 10 1 6.99 55.53 18.44 o 3 10 1 4344.84 4380.18 287.12 o 4 10 1 70.67 57.88 17.68 o 5 10 1 67.48 67.68 19.44 o 6 10 1 726.32 784.75 58.03 o 7 10 1 188.73 190.87 45.04 o 8 10 1 121.10 119.42 18.51 o -7 11 1 3.52 -21.47 21.47 o -6 11 1 372.81 369.86 39.23 o -5 11 1 68.37 86.74 14.93 o -4 11 1 178.23 210.29 15.61 o -3 11 1 113.24 109.93 16.14 o -2 11 1 91.50 109.24 13.27 o -1 11 1 1161.58 1152.76 93.45 o 0 11 1 694.70 711.57 66.29 o 1 11 1 0.04 15.86 14.18 o 2 11 1 358.83 320.36 40.31 o 3 11 1 340.55 371.27 23.61 o 4 11 1 149.41 182.75 15.27 o 5 11 1 81.11 82.12 16.13 o 6 11 1 150.60 165.65 23.86 o 7 11 1 47.40 64.87 17.66 o -6 12 1 30.34 13.78 18.11 o -5 12 1 425.32 377.17 39.83 o -4 12 1 262.71 226.47 24.71 o -3 12 1 335.66 331.70 25.72 o -2 12 1 9.32 28.14 16.84 o -1 12 1 40.59 67.55 19.49 o 0 12 1 9.71 34.82 16.65 o 1 12 1 278.25 281.33 41.82 o 2 12 1 2034.69 1964.87 199.24 o 3 12 1 14.76 20.65 18.67 o 4 12 1 953.25 930.55 80.42 o 5 12 1 225.40 207.21 17.65 o 6 12 1 627.65 567.27 75.69 o -4 13 1 8.98 22.04 12.02 o -3 13 1 41.39 14.36 11.72 o -2 13 1 33.88 38.04 13.22 o -1 13 1 21.00 54.95 15.12 o 0 13 1 7.04 12.41 18.67 o 1 13 1 250.83 264.13 32.88 o 2 13 1 103.23 77.64 15.46 o 3 13 1 22.95 36.66 12.75 o -12 0 2 224.81 220.43 24.08 o -10 0 2 358.87 429.15 31.40 o -8 0 2 7107.88 7842.31 419.46 o -6 0 2 3608.76 3809.54 106.51 o -4 0 2 6578.88 6225.01 606.33 o -2 0 2 1922.28 1956.11 187.72 o 2 0 2 14927.77 16174.03 365.58 o 4 0 2 6166.06 7666.23 308.53 o 6 0 2 4563.57 4957.14 129.31 o 8 0 2 2873.27 2835.78 288.58 o 10 0 2 42.87 71.98 36.77 o 12 0 2 2.92 59.50 26.78 o -12 1 2 24.04 44.22 18.13 o -11 1 2 43.01 63.50 18.82 o -10 1 2 1533.44 1589.70 56.49 o -9 1 2 796.82 830.56 21.47 o -8 1 2 594.16 589.70 23.46 o -7 1 2 919.45 946.57 25.87 o -6 1 2 710.25 747.95 25.19 o -5 1 2 5180.51 5018.05 129.81 o -4 1 2 23511.02 22571.78 488.90 o -3 1 2 23697.46 22687.42 1243.64 o -2 1 2 2751.09 2298.05 119.89 o -1 1 2 4373.23 3459.23 209.96 o 0 1 2 12448.84 10594.20 205.41 o 1 1 2 844.94 593.59 22.65 o 2 1 2 29815.29 31003.93 622.91 o 3 1 2 4395.60 4184.35 50.86 o 4 1 2 1290.64 1372.59 35.88 o 5 1 2 2484.71 2524.90 37.28 o 6 1 2 11222.07 11147.30 197.76 o 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