#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208528.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_2208528_Fobs loop_ _publ_author_name 'Harrison, William T. A.' 'Yathirajan, H. S.' 'Sarojini, B. K.' 'Narayana, B.' 'Vijaya Raj, K. K.' _publ_section_title ; 2-Bromo-1-chlorophenyl-3-(4-methoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code BT2039 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1578 _journal_page_last o1579 _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 96.709 _cell_angle_gamma 90.000 _cell_length_a 13.9793 _cell_length_b 8.8780 _cell_length_c 11.4870 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7691 _[local]_cod_data_source_file bt2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HSY-29 YAHTI SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.88 _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 3 0 0 3285.60 2578.85 51.33 o 4 0 0 5829.84 5426.44 99.50 o 5 0 0 33445.73 32158.31 607.24 o 6 0 0 1624.80 1691.16 34.58 o 7 0 0 6628.88 7173.96 157.42 o 8 0 0 7898.65 8018.09 208.31 o 9 0 0 825.32 804.35 16.98 o 10 0 0 5636.27 6042.25 148.24 o 11 0 0 549.17 574.53 12.83 o 12 0 0 2014.21 2234.73 53.50 o 13 0 0 2871.86 3064.01 93.06 o 14 0 0 290.53 304.08 20.68 o 15 0 0 887.60 903.78 41.64 o 16 0 0 4761.07 4866.83 216.30 o 17 0 0 325.58 347.93 24.53 o 18 0 0 1239.45 1213.89 62.50 o 2 1 0 7084.78 6251.78 215.85 o 3 1 0 1278.50 1136.56 13.42 o 4 1 0 2769.22 2624.31 32.34 o 5 1 0 3525.70 3400.27 43.97 o 6 1 0 13441.58 12942.01 174.06 o 7 1 0 3780.61 3778.12 59.68 o 8 1 0 1829.49 1895.24 30.01 o 9 1 0 1260.15 1275.86 18.43 o 10 1 0 2406.95 2599.22 38.56 o 11 1 0 6371.16 6974.46 121.44 o 12 1 0 8.48 18.45 7.44 o 13 1 0 576.44 564.81 15.24 o 14 1 0 1349.15 1402.43 38.46 o 15 1 0 522.00 500.28 18.61 o 16 1 0 1938.01 1983.46 58.27 o 17 1 0 201.64 134.91 20.16 o 0 2 0 133.77 140.00 5.78 o 1 2 0 249.84 259.86 4.44 o 2 2 0 1043.74 917.62 11.65 o 3 2 0 15378.88 14695.43 229.81 o 4 2 0 1853.58 1818.54 22.02 o 5 2 0 3377.40 3262.12 39.36 o 6 2 0 121.53 111.90 3.31 o 7 2 0 249.93 271.36 5.55 o 8 2 0 358.76 371.10 6.15 o 9 2 0 1049.45 1125.96 16.22 o 10 2 0 82.85 89.55 4.29 o 11 2 0 107.78 132.38 8.00 o 12 2 0 702.08 751.81 16.53 o 13 2 0 442.80 460.06 13.29 o 14 2 0 462.61 506.05 19.98 o 15 2 0 0.83 8.36 9.81 o 16 2 0 15.95 8.43 10.95 o 17 2 0 124.54 143.15 25.08 o 1 3 0 779.86 749.93 10.47 o 2 3 0 8350.31 7852.84 110.98 o 3 3 0 563.13 505.16 7.28 o 4 3 0 3216.72 3305.32 42.39 o 5 3 0 1574.47 1569.79 20.35 o 6 3 0 1123.01 1185.69 16.27 o 7 3 0 1160.61 1150.36 16.62 o 8 3 0 334.68 399.54 7.92 o 9 3 0 18.75 25.21 3.91 o 10 3 0 1063.22 1107.66 20.57 o 11 3 0 91.07 101.70 5.27 o 12 3 0 25.46 26.36 5.90 o 13 3 0 4.78 -4.02 6.00 o 14 3 0 90.46 113.08 12.10 o 15 3 0 387.29 387.83 16.54 o 16 3 0 32.05 44.09 16.38 o 17 3 0 4.26 18.23 16.49 o 0 4 0 10123.07 9770.43 227.76 o 1 4 0 2350.94 2255.26 28.99 o 2 4 0 208.32 206.00 4.04 o 3 4 0 2998.81 2860.53 40.00 o 4 4 0 1198.72 1035.37 14.26 o 5 4 0 3454.76 3160.47 42.39 o 6 4 0 2231.75 2294.17 31.26 o 7 4 0 4817.01 4964.24 69.24 o 8 4 0 2070.31 2084.12 44.56 o 9 4 0 5166.52 5522.87 106.53 o 10 4 0 1076.70 1130.69 22.98 o 11 4 0 504.45 547.83 12.31 o 12 4 0 973.57 1037.55 26.79 o 13 4 0 2707.44 2831.27 95.86 o 14 4 0 396.07 408.39 26.30 o 15 4 0 195.55 208.41 19.04 o 16 4 0 675.21 616.38 32.02 o 1 5 0 4704.16 4548.48 77.99 o 2 5 0 9628.74 9633.70 116.25 o 3 5 0 7181.06 7322.52 111.71 o 4 5 0 299.31 316.54 6.58 o 5 5 0 1668.51 1609.35 21.07 o 6 5 0 3523.97 3504.48 47.26 o 7 5 0 5362.90 5639.18 77.76 o 8 5 0 309.58 302.28 6.90 o 9 5 0 1740.04 1710.92 33.35 o 10 5 0 1614.96 1659.14 37.12 o 11 5 0 2544.86 2655.00 63.57 o 12 5 0 103.39 94.04 7.11 o 13 5 0 14.46 -14.30 14.30 o 14 5 0 1047.77 1099.84 45.65 o 15 5 0 1017.19 1065.18 47.89 o 16 5 0 606.53 580.86 41.83 o 0 6 0 6229.33 5868.76 146.61 o 1 6 0 639.90 654.53 13.49 o 2 6 0 18.06 16.63 5.22 o 3 6 0 1316.57 1374.72 18.65 o 4 6 0 650.87 628.49 10.91 o 5 6 0 3309.09 3301.10 44.27 o 6 6 0 12.57 10.16 3.42 o 7 6 0 117.47 112.10 5.74 o 8 6 0 4238.06 4322.15 79.70 o 9 6 0 278.48 277.69 8.32 o 10 6 0 381.10 381.75 11.85 o 11 6 0 97.34 104.56 10.64 o 12 6 0 933.15 944.31 30.04 o 13 6 0 1998.02 2123.45 76.23 o 14 6 0 207.71 215.68 19.71 o 15 6 0 36.02 53.65 27.11 o 1 7 0 474.66 473.63 13.66 o 2 7 0 2.58 4.58 7.05 o 3 7 0 5.10 11.43 8.07 o 4 7 0 301.41 317.08 5.50 o 5 7 0 44.07 44.00 4.38 o 6 7 0 489.90 512.48 10.59 o 7 7 0 627.54 608.07 11.32 o 8 7 0 4.77 9.70 6.76 o 9 7 0 13.17 -2.60 10.15 o 10 7 0 235.70 265.90 14.96 o 11 7 0 52.15 33.10 11.35 o 12 7 0 36.61 13.19 14.79 o 13 7 0 4.76 -0.83 17.96 o 14 7 0 5.02 -15.45 17.67 o 0 8 0 959.69 965.26 34.00 o 1 8 0 3333.58 3346.29 81.41 o 2 8 0 1.87 11.91 8.85 o 3 8 0 69.70 92.75 12.27 o 4 8 0 1517.84 1488.53 37.59 o 5 8 0 65.39 69.22 4.76 o 6 8 0 1105.38 1114.42 21.81 o 7 8 0 1062.20 1022.65 30.41 o 8 8 0 585.34 575.32 17.81 o 9 8 0 1897.03 1891.84 57.14 o 10 8 0 217.15 217.77 12.97 o 11 8 0 765.64 695.22 42.60 o 12 8 0 834.01 830.75 39.78 o 1 9 0 77.12 59.90 11.43 o 2 9 0 1791.62 1806.83 53.90 o 3 9 0 1056.96 1057.28 29.48 o 4 9 0 5.38 5.20 10.34 o 5 9 0 445.45 443.36 19.04 o 6 9 0 445.83 441.71 24.09 o 7 9 0 3207.67 3250.45 102.21 o 8 9 0 317.38 273.63 16.20 o 9 9 0 272.90 295.55 21.96 o 10 9 0 1385.74 1340.37 50.72 o 11 9 0 115.40 122.91 20.32 o 0 10 0 407.40 363.85 28.97 o 1 10 0 1012.27 976.81 33.48 o 2 10 0 613.92 605.95 23.97 o 3 10 0 12.20 -1.36 13.91 o 4 10 0 1671.47 1733.90 50.81 o 5 10 0 625.17 587.53 32.14 o 6 10 0 633.91 638.63 35.06 o 7 10 0 579.60 601.85 69.51 o 8 10 0 356.10 305.29 32.13 o 9 10 0 835.29 723.61 75.24 o 1 11 0 449.80 366.66 19.35 o 2 11 0 294.05 262.30 18.62 o 3 11 0 135.50 134.20 20.53 o 4 11 0 49.24 43.85 22.50 o 5 11 0 11.34 9.30 23.14 o -18 1 1 333.13 323.92 21.06 o -17 1 1 446.92 488.66 21.52 o -16 1 1 445.01 480.64 19.92 o -15 1 1 379.36 372.21 14.95 o -14 1 1 385.06 398.59 14.05 o -13 1 1 1008.43 1005.70 21.77 o -12 1 1 1183.95 1188.26 24.72 o -11 1 1 315.19 330.53 9.57 o -10 1 1 30.62 50.77 4.17 o -9 1 1 1590.51 1663.58 21.21 o -8 1 1 6218.54 6184.89 93.29 o -7 1 1 489.15 408.34 6.53 o -6 1 1 16.95 64.90 12.97 o -5 1 1 1378.22 1268.48 16.16 o -4 1 1 1420.08 1257.92 15.83 o -3 1 1 18017.75 17337.41 213.39 o -2 1 1 5800.23 5385.98 130.69 o -1 1 1 16.75 17.24 2.03 o 0 1 1 158.09 106.75 6.93 o 1 1 1 763.68 705.36 26.66 o 2 1 1 93.03 119.16 2.66 o 3 1 1 177.76 184.74 3.04 o 4 1 1 4998.68 4773.37 64.49 o 5 1 1 4986.10 4781.64 63.29 o 6 1 1 345.18 368.52 6.20 o 7 1 1 1399.28 1508.49 24.50 o 8 1 1 664.90 644.43 10.22 o 9 1 1 1172.06 1129.74 19.72 o 10 1 1 733.05 783.17 13.10 o 11 1 1 686.42 734.38 13.75 o 12 1 1 417.86 427.37 18.10 o 13 1 1 2942.46 3003.90 76.96 o 14 1 1 164.02 151.33 13.45 o 15 1 1 399.89 446.53 27.84 o 16 1 1 141.64 127.32 13.98 o 17 1 1 660.83 624.69 24.48 o -17 2 1 978.03 958.02 38.92 o -16 2 1 473.41 470.63 17.50 o -15 2 1 350.84 385.94 15.68 o -14 2 1 5425.67 5580.42 132.11 o -13 2 1 548.17 562.57 14.08 o -12 2 1 1.03 8.80 4.78 o -11 2 1 5752.63 6048.17 88.73 o -10 2 1 4670.56 4799.38 82.27 o -9 2 1 3437.77 3286.95 53.52 o -8 2 1 316.70 286.43 5.51 o -7 2 1 763.10 712.86 9.44 o -6 2 1 3442.94 2951.47 37.37 o -5 2 1 6996.53 6764.51 83.27 o -4 2 1 3364.46 3218.41 40.53 o -3 2 1 19790.02 19288.90 227.51 o -2 2 1 212.08 209.58 3.09 o -1 2 1 21296.67 21646.74 280.13 o 0 2 1 7353.34 7267.89 92.92 o 1 2 1 5314.21 5331.66 75.56 o 2 2 1 29284.25 28120.89 396.74 o 3 2 1 6911.90 6481.57 78.31 o 4 2 1 279.65 232.43 3.76 o 5 2 1 4.17 8.46 2.03 o 6 2 1 3334.38 3336.87 41.40 o 7 2 1 9114.98 8917.18 113.73 o 8 2 1 3439.89 3382.19 51.19 o 9 2 1 400.92 433.58 7.78 o 10 2 1 200.40 210.26 7.07 o 11 2 1 2810.28 2829.81 50.70 o 12 2 1 1596.40 1654.05 37.20 o 13 2 1 1.46 -0.25 14.40 o 14 2 1 707.56 692.79 22.86 o 15 2 1 2060.36 2132.31 65.56 o 16 2 1 927.37 988.85 36.89 o 17 2 1 303.75 309.38 18.70 o -17 3 1 837.33 829.23 38.52 o -16 3 1 823.32 838.15 36.66 o -15 3 1 707.86 722.49 25.59 o -14 3 1 462.52 455.07 18.39 o -13 3 1 3442.12 3528.76 88.80 o -12 3 1 3340.08 3489.15 66.39 o -11 3 1 2714.89 2846.33 47.98 o -10 3 1 326.40 355.17 7.65 o -9 3 1 1916.98 2005.89 29.99 o -8 3 1 8943.50 8898.31 106.71 o -7 3 1 256.12 243.99 5.38 o -6 3 1 969.97 910.92 14.33 o -5 3 1 5156.09 5105.06 59.35 o -4 3 1 4504.70 4284.75 50.31 o -3 3 1 19661.82 19175.87 231.43 o -2 3 1 42.45 36.37 1.57 o -1 3 1 645.83 649.52 8.24 o 0 3 1 3135.42 2888.91 34.87 o 1 3 1 989.36 862.41 13.07 o 2 3 1 18888.12 18618.06 255.66 o 3 3 1 773.22 632.89 8.54 o 4 3 1 3884.97 3714.14 43.73 o 5 3 1 6618.54 6272.79 76.76 o 6 3 1 1292.21 1342.66 17.51 o 7 3 1 1618.39 1692.70 22.26 o 8 3 1 5518.73 5579.72 72.20 o 9 3 1 3838.45 3901.93 53.22 o 10 3 1 10727.31 11166.04 189.67 o 11 3 1 1115.46 1115.05 26.79 o 12 3 1 179.88 181.12 9.39 o 13 3 1 3928.29 4147.85 112.48 o 14 3 1 685.88 723.18 24.02 o 15 3 1 762.99 784.10 28.23 o 16 3 1 832.27 886.29 33.53 o 17 3 1 106.78 104.34 18.28 o -17 4 1 308.02 301.73 25.85 o -16 4 1 1036.91 1001.05 42.69 o -15 4 1 21.24 35.97 22.42 o -14 4 1 1129.81 1240.34 41.82 o -13 4 1 24.39 26.99 8.58 o -12 4 1 32.06 23.24 5.03 o -11 4 1 2819.59 3013.15 69.57 o -10 4 1 25.36 27.42 4.78 o -9 4 1 548.06 543.89 11.04 o -8 4 1 1033.99 1020.19 14.44 o -7 4 1 7.82 12.93 3.06 o -6 4 1 7835.97 8166.40 101.37 o -5 4 1 1126.00 1112.23 14.18 o -4 4 1 997.88 905.00 11.89 o -3 4 1 1057.48 965.58 12.31 o -2 4 1 2116.25 2115.84 27.86 o -1 4 1 2593.27 2464.17 33.91 o 0 4 1 715.24 714.54 11.31 o 1 4 1 734.08 738.86 8.89 o 2 4 1 2937.80 2789.47 36.24 o 3 4 1 3778.37 3905.21 47.44 o 4 4 1 2424.79 2515.22 31.10 o 5 4 1 1429.25 1546.01 18.48 o 6 4 1 22.17 27.45 3.12 o 7 4 1 1285.52 1324.19 18.44 o 8 4 1 2369.70 2426.96 33.88 o 9 4 1 2.28 10.33 4.21 o 10 4 1 2256.16 2337.66 58.37 o 11 4 1 35.31 57.66 5.49 o 12 4 1 250.76 250.08 10.40 o 13 4 1 386.65 402.45 21.48 o 14 4 1 732.56 721.91 29.31 o 15 4 1 420.43 429.33 29.29 o 16 4 1 137.67 187.05 20.20 o -16 5 1 4.95 -14.18 17.71 o -15 5 1 57.88 78.16 17.28 o -14 5 1 51.86 26.10 14.64 o -13 5 1 48.92 18.90 14.66 o -12 5 1 124.85 144.68 12.01 o -11 5 1 380.04 384.61 11.90 o -10 5 1 2288.18 2415.26 43.35 o -9 5 1 30.34 35.80 4.56 o -8 5 1 450.27 479.11 8.82 o -7 5 1 477.99 474.62 8.36 o -6 5 1 567.13 626.58 9.35 o -5 5 1 264.89 301.91 5.45 o -4 5 1 2205.44 2266.13 29.37 o -3 5 1 497.54 591.41 9.10 o -2 5 1 1680.79 1645.72 21.83 o -1 5 1 434.66 424.21 7.86 o 0 5 1 57.59 60.45 4.14 o 1 5 1 3231.16 3147.63 43.44 o 2 5 1 791.18 749.82 10.25 o 3 5 1 1330.43 1350.21 19.33 o 4 5 1 951.38 975.67 12.66 o 5 5 1 557.89 602.03 8.41 o 6 5 1 2088.46 2091.48 27.28 o 7 5 1 2553.69 2654.84 34.89 o 8 5 1 667.50 666.60 11.21 o 9 5 1 70.97 80.98 4.96 o 10 5 1 4.27 10.24 5.28 o 11 5 1 15.01 21.62 5.18 o 12 5 1 736.33 698.54 23.18 o 13 5 1 372.60 370.23 19.11 o 14 5 1 17.25 18.50 18.32 o 15 5 1 42.83 36.44 14.92 o 16 5 1 245.45 292.19 74.99 o -15 6 1 544.22 552.83 30.89 o -14 6 1 60.75 67.33 23.37 o -13 6 1 1920.79 2012.00 73.28 o -12 6 1 262.12 240.13 15.53 o -11 6 1 1336.39 1450.49 64.60 o -10 6 1 6472.36 6849.48 206.42 o -9 6 1 219.84 214.44 7.80 o -8 6 1 1621.72 1607.40 29.53 o -7 6 1 788.54 837.52 14.16 o -6 6 1 2413.90 2448.15 33.94 o -5 6 1 3110.80 3026.13 42.64 o -4 6 1 417.96 422.90 8.34 o -3 6 1 29.68 42.43 2.84 o -2 6 1 2350.77 2189.36 40.32 o -1 6 1 2373.88 2306.16 46.35 o 0 6 1 798.18 716.43 16.02 o 1 6 1 821.55 775.21 16.66 o 2 6 1 1513.15 1441.53 21.88 o 3 6 1 1901.66 1802.69 24.30 o 4 6 1 7.91 4.99 3.22 o 5 6 1 322.82 382.79 7.19 o 6 6 1 3464.21 3494.17 48.16 o 7 6 1 152.63 160.35 4.79 o 8 6 1 2135.83 2266.01 40.49 o 9 6 1 61.76 66.15 5.51 o 10 6 1 316.97 304.22 12.89 o 11 6 1 420.09 422.02 17.63 o 12 6 1 302.76 309.42 29.70 o 13 6 1 40.65 42.11 16.23 o 14 6 1 208.65 188.45 23.36 o 15 6 1 1394.32 1421.05 69.19 o -14 7 1 198.31 194.38 28.67 o -13 7 1 82.83 97.83 21.24 o -12 7 1 1810.43 1664.87 62.85 o -11 7 1 144.03 168.29 14.85 o -10 7 1 100.90 108.93 9.08 o -9 7 1 548.50 556.16 18.47 o -8 7 1 2610.43 2562.16 54.97 o -7 7 1 1981.77 2013.47 32.07 o -6 7 1 26.60 34.18 3.90 o -5 7 1 733.40 744.32 13.40 o -4 7 1 5991.49 6061.67 87.79 o -3 7 1 2878.10 2898.72 55.83 o -2 7 1 631.04 597.16 17.00 o -1 7 1 2961.54 2911.75 66.14 o 0 7 1 3086.97 3013.99 68.57 o 1 7 1 3183.24 3115.51 71.49 o 2 7 1 281.41 278.16 10.64 o 3 7 1 37.11 49.47 3.35 o 4 7 1 9626.55 9748.80 137.58 o 5 7 1 2738.00 2782.06 51.56 o 6 7 1 728.93 761.48 12.23 o 7 7 1 1.46 2.16 4.71 o 8 7 1 103.63 129.11 9.43 o 9 7 1 3341.81 3391.00 87.70 o 10 7 1 220.00 230.33 15.25 o 11 7 1 139.93 140.13 13.41 o 12 7 1 1432.44 1496.25 64.31 o 13 7 1 270.25 272.90 31.56 o 14 7 1 901.20 858.40 64.18 o -13 8 1 710.85 682.76 44.81 o -12 8 1 247.89 227.18 22.40 o -11 8 1 1009.85 1075.81 51.75 o -10 8 1 1519.89 1556.18 53.10 o -9 8 1 682.66 661.29 24.10 o -8 8 1 22.70 7.28 8.63 o -7 8 1 961.64 953.49 31.80 o -6 8 1 1465.06 1400.20 29.35 o -5 8 1 1834.28 1810.73 29.58 o -4 8 1 15.90 9.12 7.79 o -3 8 1 1222.17 1219.65 31.82 o -2 8 1 1906.89 1871.28 46.92 o -1 8 1 546.53 545.34 17.53 o 0 8 1 976.93 908.89 25.34 o 1 8 1 387.73 377.20 14.04 o 2 8 1 1350.56 1341.45 34.47 o 3 8 1 2701.24 2767.23 66.54 o 4 8 1 149.18 154.04 4.09 o 5 8 1 0.78 -0.54 2.67 o 6 8 1 920.48 878.80 24.58 o 7 8 1 2836.70 2806.27 74.10 o 8 8 1 1263.65 1198.22 36.30 o 9 8 1 23.55 32.55 17.18 o 10 8 1 672.52 670.14 28.31 o 11 8 1 2358.06 2322.33 90.98 o 12 8 1 1495.87 1503.73 62.14 o -11 9 1 0.40 4.57 17.29 o -10 9 1 7.48 4.70 9.03 o -9 9 1 310.25 291.14 15.02 o -8 9 1 5.56 6.13 9.72 o -7 9 1 2.32 1.67 16.36 o -6 9 1 55.91 41.62 10.44 o -5 9 1 21.03 23.61 14.14 o -4 9 1 251.98 210.32 12.51 o -3 9 1 316.54 312.17 13.70 o -2 9 1 13.09 5.77 10.71 o -1 9 1 327.54 318.95 14.86 o 0 9 1 378.94 360.56 17.45 o 1 9 1 1577.46 1536.88 41.71 o 2 9 1 1310.26 1327.77 41.42 o 3 9 1 271.21 268.99 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