#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222473.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_2222473_Fobs loop_ _publ_author_name 'Yang, Xiao-Hui' 'Zhou, Yong-Hong' 'Song, Xing' _publ_section_title ; 2,2-Dibromo-1-(4-hydroxy-3-methoxyphenyl)ethanone ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1489 _journal_volume 65 _journal_year 2009 _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 98.800 _cell_angle_gamma 90.000 _cell_length_a 7.0370 _cell_length_b 10.8050 _cell_length_c 13.8710 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8325 _[local]_cod_data_source_file tk2463Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.77 _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 2680.82 2550.33 45.17 o 4 0 0 10189.16 10534.18 122.66 o 6 0 0 76.09 147.66 83.72 o 8 0 0 144.53 80.20 108.72 o 1 1 0 4.36 10.37 10.37 o 2 1 0 1580.46 1579.07 48.99 o 3 1 0 5506.00 5640.71 87.73 o 4 1 0 2797.82 2890.21 79.84 o 5 1 0 4115.44 3510.00 94.23 o 6 1 0 101.16 31.17 64.80 o 7 1 0 569.73 617.35 79.49 o 8 1 0 68.26 112.72 73.81 o 0 2 0 52732.41 49868.58 674.07 o 1 2 0 381.81 417.95 28.29 o 2 2 0 1903.81 1610.29 56.55 o 3 2 0 0.22 31.93 31.93 o 4 2 0 1308.37 1520.06 73.47 o 5 2 0 29.47 119.39 68.77 o 6 2 0 571.96 609.92 75.28 o 7 2 0 65.31 44.31 74.23 o 8 2 0 132.42 24.59 70.40 o 1 3 0 7637.85 7426.25 88.18 o 2 3 0 543.88 526.88 51.19 o 3 3 0 126.41 155.56 60.85 o 4 3 0 3025.47 3003.05 116.41 o 5 3 0 290.40 395.48 81.43 o 6 3 0 9.50 38.62 59.03 o 7 3 0 106.91 160.01 78.06 o 8 3 0 177.34 20.47 74.89 o 0 4 0 119.90 112.58 36.71 o 1 4 0 6.04 23.66 23.66 o 2 4 0 759.18 729.35 61.81 o 3 4 0 305.58 338.34 69.75 o 4 4 0 3020.00 2980.00 119.63 o 5 4 0 3.38 24.22 60.43 o 6 4 0 808.29 601.21 113.98 o 7 4 0 114.27 143.21 95.61 o 1 5 0 11499.88 11710.15 149.24 o 2 5 0 1751.97 1851.18 88.82 o 3 5 0 1957.36 2137.20 106.07 o 4 5 0 552.34 601.90 100.10 o 5 5 0 27.50 243.15 102.29 o 6 5 0 132.81 275.38 116.63 o 7 5 0 43.53 19.00 73.02 o 0 6 0 592.95 614.17 68.65 o 1 6 0 266.64 290.37 69.01 o 2 6 0 887.68 901.37 89.27 o 3 6 0 945.49 971.71 97.27 o 4 6 0 2247.29 1988.37 130.25 o 5 6 0 6.74 42.83 62.76 o 6 6 0 567.38 377.03 133.77 o 7 6 0 2.79 4.35 74.71 o 1 7 0 3858.84 4125.87 127.17 o 2 7 0 1294.42 1219.51 104.41 o 3 7 0 750.84 709.93 111.38 o 4 7 0 103.56 72.93 110.36 o 5 7 0 0.46 76.42 121.29 o 6 7 0 7.55 128.11 117.67 o 7 7 0 67.84 77.43 77.43 o 0 8 0 323.03 550.64 97.01 o 1 8 0 85.07 36.97 55.99 o 2 8 0 349.12 258.93 100.51 o 3 8 0 1163.50 1075.95 125.21 o 4 8 0 333.01 165.86 124.10 o 5 8 0 24.89 157.29 123.79 o 6 8 0 26.60 16.47 70.89 o 1 9 0 97.49 22.21 63.41 o 2 9 0 128.55 273.89 106.13 o 3 9 0 41.06 39.59 110.22 o 4 9 0 191.69 107.24 123.77 o 5 9 0 27.69 218.61 125.30 o 0 10 0 14.19 16.29 69.88 o 1 10 0 10.44 176.65 114.63 o 2 10 0 290.68 288.27 129.93 o 3 10 0 622.96 600.08 141.21 o 4 10 0 4.51 77.37 124.80 o 5 10 0 30.64 47.41 131.34 o 1 11 0 110.72 79.84 118.75 o 2 11 0 154.80 267.73 125.57 o 3 11 0 103.69 177.04 133.68 o 4 11 0 14.00 43.43 77.33 o 0 12 0 75.81 27.34 83.41 o 1 12 0 85.93 37.32 126.25 o 2 12 0 44.40 77.57 77.57 o 3 12 0 57.90 6.77 80.42 o -7 0 1 1.05 126.26 92.16 o -5 0 1 3866.09 3579.90 94.58 o -3 0 1 4830.36 4892.24 73.00 o -1 0 1 3487.25 3049.37 10.24 o 1 0 1 2953.86 2996.65 29.90 o 3 0 1 1862.50 1877.97 50.60 o 5 0 1 1122.05 979.98 75.45 o 7 0 1 1389.43 1417.11 115.23 o -8 1 1 1.33 74.89 86.23 o -7 1 1 168.10 109.98 85.93 o -6 1 1 2.52 68.90 68.90 o -5 1 1 299.99 426.98 59.32 o -4 1 1 4238.70 4294.38 87.34 o -3 1 1 1336.72 1190.51 52.20 o -2 1 1 12206.67 14025.59 112.91 o -1 1 1 590.11 515.65 18.78 o 0 1 1 2024.76 1879.03 17.31 o 1 1 1 855.75 817.29 24.86 o 2 1 1 54647.28 54490.73 843.49 o 3 1 1 2386.68 2363.29 62.65 o 4 1 1 543.84 596.93 52.07 o 5 1 1 98.76 78.02 67.14 o 6 1 1 354.03 252.21 70.24 o 7 1 1 25.96 27.64 70.46 o 8 1 1 18.29 115.86 71.92 o -8 2 1 5.87 29.68 84.82 o -7 2 1 19.97 193.76 88.84 o -6 2 1 2085.00 2063.82 100.05 o -5 2 1 2448.57 2676.08 103.05 o -4 2 1 115.35 48.10 57.71 o -3 2 1 2345.81 2220.82 76.76 o -2 2 1 23651.18 25241.67 160.26 o -1 2 1 920.81 1099.68 31.61 o 0 2 1 6871.91 6592.92 48.20 o 1 2 1 9868.21 9789.00 91.46 o 2 2 1 1051.60 967.54 47.80 o 3 2 1 7.54 5.69 33.42 o 4 2 1 1664.10 1587.21 75.64 o 5 2 1 721.97 658.23 68.11 o 6 2 1 18.73 53.60 63.64 o 7 2 1 373.89 250.40 73.74 o 8 2 1 66.12 62.83 62.83 o -8 3 1 32.47 28.86 78.75 o -7 3 1 647.92 410.76 105.97 o -6 3 1 43.73 75.34 88.39 o -5 3 1 827.92 739.28 90.25 o -4 3 1 2174.88 2134.04 102.05 o -3 3 1 2544.14 2411.38 83.41 o -2 3 1 874.16 1062.34 52.54 o -1 3 1 2005.59 1772.15 47.89 o 0 3 1 9720.62 10539.62 105.23 o 1 3 1 4270.06 4519.92 78.01 o 2 3 1 3964.44 4395.89 92.09 o 3 3 1 3101.99 3143.12 94.29 o 4 3 1 2.28 47.17 63.78 o 5 3 1 814.51 999.09 86.28 o 6 3 1 4.66 1.91 76.21 o 7 3 1 75.34 85.41 76.53 o 8 3 1 78.46 17.51 69.07 o -8 4 1 4.90 17.58 71.20 o -7 4 1 53.57 187.82 99.23 o -6 4 1 386.08 390.12 98.88 o -5 4 1 880.09 903.75 103.81 o -4 4 1 2105.41 2026.78 109.57 o -3 4 1 28.85 55.46 59.38 o -2 4 1 8961.76 9054.08 124.97 o -1 4 1 1083.58 943.20 49.40 o 0 4 1 8578.03 9242.81 146.87 o 1 4 1 9750.77 9500.56 120.72 o 2 4 1 947.46 899.05 64.81 o 3 4 1 2087.71 2413.17 100.91 o 4 4 1 53.71 66.12 82.11 o 5 4 1 31.69 13.84 57.19 o 6 4 1 9.41 68.57 68.57 o 7 4 1 2.77 21.93 87.94 o -7 5 1 136.02 248.98 104.17 o -6 5 1 111.81 30.85 105.17 o -5 5 1 82.36 138.75 97.50 o -4 5 1 1620.43 1680.39 102.69 o -3 5 1 254.83 366.66 74.93 o -2 5 1 2821.27 2810.11 92.08 o -1 5 1 2385.01 2626.99 77.76 o 0 5 1 781.44 847.59 62.27 o 1 5 1 1418.34 1591.41 73.60 o 2 5 1 38.04 140.70 61.03 o 3 5 1 452.44 450.57 85.94 o 4 5 1 510.10 605.43 98.24 o 5 5 1 343.07 290.39 105.29 o 6 5 1 555.57 631.66 113.66 o 7 5 1 9.90 42.52 104.02 o -7 6 1 0.28 144.01 104.72 o -6 6 1 97.52 15.72 61.46 o -5 6 1 10.28 42.28 57.25 o -4 6 1 491.47 400.01 95.57 o -3 6 1 15.19 15.83 46.30 o -2 6 1 556.55 484.40 72.71 o -1 6 1 709.62 708.43 66.74 o 0 6 1 1380.66 1446.14 56.11 o 1 6 1 12119.39 13280.33 182.79 o 2 6 1 193.40 270.21 77.57 o 3 6 1 650.69 628.63 99.00 o 4 6 1 497.08 578.06 106.67 o 5 6 1 574.06 862.23 125.56 o 6 6 1 105.07 105.54 121.01 o 7 6 1 5.35 10.32 121.36 o -7 7 1 5.54 93.38 112.08 o -6 7 1 22.53 59.58 111.89 o -5 7 1 76.83 152.70 108.47 o -4 7 1 685.53 491.86 107.29 o -3 7 1 1717.29 1819.93 114.42 o -2 7 1 427.80 563.39 81.49 o -1 7 1 2497.82 2258.00 104.67 o 0 7 1 72.69 76.59 52.74 o 1 7 1 617.16 470.72 89.38 o 2 7 1 7.11 25.91 51.06 o 3 7 1 42.01 175.32 97.59 o 4 7 1 426.14 311.85 115.43 o 5 7 1 136.20 255.61 121.98 o 6 7 1 411.58 144.29 134.43 o -6 8 1 130.11 228.13 119.42 o -5 8 1 33.06 276.41 113.83 o -4 8 1 151.35 148.75 107.44 o -3 8 1 29.53 205.48 97.79 o -2 8 1 184.27 131.39 92.24 o -1 8 1 235.13 151.54 89.37 o 0 8 1 42.14 39.73 71.86 o 1 8 1 948.98 1103.51 105.66 o 2 8 1 573.44 531.43 108.21 o 3 8 1 272.10 330.92 110.97 o 4 8 1 734.22 979.73 132.42 o 5 8 1 39.13 79.95 128.69 o 6 8 1 112.12 181.58 124.70 o -6 9 1 4.62 114.05 113.37 o -5 9 1 48.07 112.90 115.67 o -4 9 1 64.72 9.67 67.50 o -3 9 1 1270.59 1608.98 128.26 o -2 9 1 14.56 107.64 99.38 o -1 9 1 2139.86 2203.89 123.85 o 0 9 1 73.80 106.26 72.87 o 1 9 1 649.26 461.86 117.33 o 2 9 1 10.65 45.46 64.84 o 3 9 1 6.03 73.31 119.23 o 4 9 1 10.66 18.55 71.67 o 5 9 1 5.98 136.36 122.98 o -5 10 1 1.05 49.18 72.39 o -4 10 1 65.70 3.96 70.46 o -3 10 1 224.55 231.14 127.42 o -2 10 1 134.93 104.08 113.78 o -1 10 1 25.94 117.97 111.12 o 0 10 1 3.22 20.72 50.29 o 1 10 1 41.11 32.10 120.24 o 2 10 1 100.06 69.39 71.93 o 3 10 1 2.77 23.38 76.11 o 4 10 1 329.97 269.05 135.19 o 5 10 1 83.13 146.87 126.54 o -4 11 1 2.76 199.78 116.49 o -3 11 1 276.64 376.24 119.95 o -2 11 1 3.09 61.55 73.22 o -1 11 1 308.32 256.28 124.38 o 0 11 1 77.36 179.69 88.79 o 1 11 1 91.68 217.55 131.04 o 2 11 1 71.44 111.19 132.51 o 3 11 1 82.27 297.31 134.11 o 4 11 1 0.15 101.02 122.37 o -3 12 1 33.56 35.65 74.16 o -2 12 1 92.06 221.79 116.64 o -1 12 1 9.17 33.77 79.40 o 0 12 1 84.41 104.70 92.56 o 1 12 1 63.37 89.97 135.43 o 2 12 1 1.99 213.74 131.34 o 3 12 1 44.26 4.54 84.23 o -8 0 2 53.60 77.63 106.04 o -6 0 2 330.46 136.25 82.61 o -4 0 2 6446.65 6381.11 117.67 o -2 0 2 19628.75 21618.53 124.26 o 0 0 2 117.69 209.90 124.97 o 2 0 2 11420.05 10777.45 81.86 o 4 0 2 248.96 322.04 50.06 o 6 0 2 176.47 156.18 83.08 o 8 0 2 9.95 40.28 101.39 o -8 1 2 91.19 132.30 102.60 o -7 1 2 213.13 158.90 95.07 o -6 1 2 22.15 140.21 73.95 o -5 1 2 10.81 147.64 61.07 o -4 1 2 1824.19 1610.34 68.08 o -3 1 2 1541.72 1528.38 52.00 o -2 1 2 2209.50 2226.63 45.11 o -1 1 2 1632.32 1669.53 31.34 o 0 1 2 2413.46 2333.69 29.14 o 1 1 2 9508.60 10354.25 76.69 o 2 1 2 4928.44 5091.69 67.99 o 3 1 2 2830.81 2858.65 65.12 o 4 1 2 663.11 722.41 54.03 o 5 1 2 0.05 0.01 53.74 o 6 1 2 116.97 110.42 61.32 o 7 1 2 71.74 113.28 69.50 o 8 1 2 42.70 5.21 68.96 o -8 2 2 4.42 20.81 101.12 o -7 2 2 90.85 281.83 97.62 o -6 2 2 98.88 173.22 86.99 o -5 2 2 2111.18 2045.88 108.83 o -4 2 2 4884.51 4339.61 115.70 o -3 2 2 2065.36 2040.22 68.92 o -2 2 2 5241.46 5694.49 75.63 o -1 2 2 2876.79 2401.97 42.02 o 0 2 2 19.90 36.08 40.44 o 1 2 2 7465.82 7183.10 77.69 o 2 2 2 4511.73 4422.44 73.14 o 3 2 2 2362.01 2288.39 69.62 o 4 2 2 1353.27 1401.12 69.48 o 5 2 2 1881.76 1921.01 81.76 o 6 2 2 3.12 48.14 58.60 o 7 2 2 321.91 242.30 67.99 o 8 2 2 0.94 1.61 60.54 o -8 3 2 130.47 28.86 109.28 o -7 3 2 2.17 52.11 72.01 o -6 3 2 9.28 46.06 100.61 o -5 3 2 13.06 96.01 89.13 o -4 3 2 2839.90 3126.67 102.19 o -3 3 2 8213.10 8718.33 123.16 o -2 3 2 5773.03 5644.06 86.13 o -1 3 2 247.17 290.51 30.48 o 0 3 2 28992.30 28580.81 1177.66 o 1 3 2 1550.74 1783.27 57.44 o 2 3 2 6512.28 5883.87 100.51 o 3 3 2 1699.68 1506.78 72.92 o 4 3 2 2144.37 2141.12 91.07 o 5 3 2 11.26 9.19 71.93 o 6 3 2 407.72 255.06 74.86 o 7 3 2 44.17 62.16 62.16 o -8 4 2 81.60 13.19 120.50 o -7 4 2 159.50 23.32 67.65 o -6 4 2 35.78 61.52 61.52 o -5 4 2 2011.45 1871.92 116.09 o -4 4 2 465.72 380.76 85.00 o -3 4 2 191.04 175.25 59.34 o -2 4 2 2658.88 2672.03 76.71 o -1 4 2 4286.83 4429.33 76.62 o 0 4 2 1582.99 1666.74 997.69 o 1 4 2 72.17 10.20 26.12 o 2 4 2 3041.07 3028.13 94.39 o 3 4 2 3527.32 3737.73 108.15 o 4 4 2 771.46 925.26 84.21 o 5 4 2 1175.61 1496.63 107.54 o 6 4 2 25.02 68.87 68.87 o 7 4 2 193.36 255.72 82.47 o -7 5 2 29.52 150.66 119.90 o -6 5 2 43.01 172.44 114.31 o -5 5 2 304.20 499.79 101.38 o -4 5 2 277.84 312.19 83.44 o -3 5 2 6285.61 6564.95 135.71 o -2 5 2 2291.13 2209.34 82.69 o -1 5 2 70.97 32.47 45.51 o 0 5 2 6953.93 7669.17 80.91 o 1 5 2 120.07 76.16 56.07 o 2 5 2 1751.61 1663.40 87.60 o 3 5 2 2284.69 2509.48 110.78 o 4 5 2 205.33 226.82 92.10 o 5 5 2 45.24 32.19 101.27 o 6 5 2 5.98 2.11 70.80 o 7 5 2 12.91 1.96 70.37 o -7 6 2 36.81 261.40 118.93 o -6 6 2 127.01 18.65 67.59 o -5 6 2 168.04 141.50 105.95 o -4 6 2 66.14 117.75 91.45 o -3 6 2 140.07 264.23 84.35 o -2 6 2 65.40 15.72 41.68 o -1 6 2 636.66 683.01 66.27 o 0 6 2 206.45 218.80 43.44 o 1 6 2 2433.37 2203.11 97.45 o 2 6 2 1375.39 1374.07 100.78 o 3 6 2 128.32 74.57 86.88 o 4 6 2 16.04 33.03 97.24 o 5 6 2 19.85 26.41 114.18 o 6 6 2 3.06 54.52 77.65 o 7 6 2 6.78 3.20 113.94 o -7 7 2 2.98 35.29 70.40 o -6 7 2 176.07 222.58 122.96 o -5 7 2 159.04 173.49 114.22 o -4 7 2 313.57 321.05 107.75 o -3 7 2 1457.91 1478.20 114.89 o -2 7 2 8.92 16.11 78.27 o -1 7 2 98.24 213.19 70.39 o 0 7 2 497.70 586.56 56.36 o 1 7 2 4.26 17.42 79.66 o 2 7 2 1.00 1.01 86.34 o 3 7 2 1392.08 1403.78 118.89 o 4 7 2 855.85 833.94 128.56 o 5 7 2 57.23 20.75 119.54 o 6 7 2 42.24 78.00 118.14 o -6 8 2 11.17 46.97 122.60 o -5 8 2 74.97 158.72 121.39 o -4 8 2 4.67 51.25 114.82 o -3 8 2 90.52 118.34 92.29 o -2 8 2 72.70 147.11 90.39 o -1 8 2 5655.72 5813.78 149.21 o 0 8 2 87.40 8.00 43.59 o 1 8 2 1538.11 1425.58 117.56 o 2 8 2 850.95 914.87 116.81 o 3 8 2 712.16 755.89 123.71 o 4 8 2 210.36 6.88 123.24 o 5 8 2 22.67 167.56 120.64 o 6 8 2 2.87 50.77 75.96 o -6 9 2 104.06 145.04 124.93 o -5 9 2 12.13 67.94 121.04 o -4 9 2 647.61 403.43 128.97 o -3 9 2 138.07 64.26 117.52 o -2 9 2 81.88 156.26 100.31 o -1 9 2 0.29 102.21 94.40 o 0 9 2 161.80 70.89 104.96 o 1 9 2 188.79 244.96 108.17 o 2 9 2 5.10 84.14 118.42 o 3 9 2 150.06 129.71 124.30 o 4 9 2 645.85 519.47 132.14 o 5 9 2 0.26 246.74 123.06 o -5 10 2 18.29 65.30 126.58 o -4 10 2 24.22 28.51 127.07 o -3 10 2 29.37 144.14 125.58 o -2 10 2 86.45 180.62 113.80 o -1 10 2 2086.44 1741.66 135.52 o 0 10 2 0.09 26.88 80.02 o 1 10 2 436.20 431.62 125.25 o 2 10 2 10.85 164.41 122.12 o 3 10 2 367.91 386.02 125.99 o 4 10 2 2.84 125.87 122.81 o 5 10 2 12.55 79.10 132.86 o -4 11 2 265.50 158.66 129.83 o -3 11 2 0.26 256.29 119.45 o -2 11 2 179.12 219.08 125.01 o -1 11 2 18.39 153.88 118.24 o 0 11 2 12.34 22.39 69.91 o 1 11 2 33.53 134.56 119.00 o 2 11 2 2.48 43.13 77.87 o 3 11 2 7.97 79.27 79.27 o 4 11 2 68.52 4.42 78.52 o -3 12 2 0.30 35.53 122.94 o -2 12 2 84.73 53.25 122.66 o -1 12 2 147.83 53.22 133.63 o 0 12 2 68.55 21.77 71.58 o 1 12 2 49.73 71.23 136.34 o 2 12 2 75.57 320.15 130.02 o -7 0 3 1044.83 1223.39 142.27 o -5 0 3 3268.64 2901.62 110.91 o -3 0 3 1723.38 1890.90 62.06 o -1 0 3 5864.33 5525.54 57.22 o 1 0 3 1197.62 1125.65 28.41 o 3 0 3 13141.60 13203.04 119.49 o 5 0 3 1679.84 1799.68 87.83 o 7 0 3 177.73 189.70 105.48 o -8 1 3 2.62 41.76 104.53 o -7 1 3 22.32 41.13 92.35 o -6 1 3 26.14 6.36 65.20 o -5 1 3 1.76 97.03 65.96 o -4 1 3 6024.07 5860.33 95.11 o -3 1 3 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