#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181107 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218749.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_2218749_Fobs loop_ _publ_author_name 'Ke, Jiang' 'Guan-Hong, Xu' 'Fei, Li' _publ_section_title ; Methyl 5-(2-bromoacetyl)-2-propoxybenzoate ; _journal_coeditor_code KP2172 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1242 _journal_volume 64 _journal_year 2008 _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 92.420 _cell_angle_gamma 90.000 _cell_length_a 16.2920 _cell_length_b 10.5340 _cell_length_c 7.8160 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8342 _cod_data_source_file kp2172Isup2.hkl _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 356.64 _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 10357.96 9698.34 54.33 o 2 0 0 2508.38 2324.36 9.86 o 3 0 0 411.70 368.96 11.18 o 4 0 0 3673.88 3337.18 45.98 o 5 0 0 12017.58 11407.21 123.08 o 6 0 0 3904.97 3169.67 58.74 o 7 0 0 11759.66 10647.57 229.11 o 8 0 0 7521.87 7679.95 126.69 o 9 0 0 10070.07 11393.55 286.16 o 10 0 0 0.81 18.62 18.62 o 11 0 0 789.43 856.77 26.00 o 12 0 0 1920.91 2076.33 35.34 o 13 0 0 1008.54 1048.30 27.79 o 14 0 0 30.92 17.07 17.07 o 15 0 0 286.83 300.41 18.60 o 16 0 0 337.32 336.30 18.26 o 17 0 0 205.18 208.99 16.67 o 18 0 0 62.09 62.05 16.73 o 19 0 0 43.18 92.60 21.29 o 1 1 0 141.31 129.23 4.72 o 2 1 0 3126.28 2900.08 49.14 o 3 1 0 628.25 582.00 59.86 o 4 1 0 2891.84 2662.86 45.42 o 5 1 0 1119.43 745.89 126.05 o 6 1 0 5034.63 3897.61 639.41 o 7 1 0 652.79 589.92 12.52 o 8 1 0 1164.83 1215.74 21.51 o 9 1 0 10.34 19.50 10.18 o 10 1 0 495.44 498.24 17.41 o 11 1 0 2084.26 2252.84 24.97 o 12 1 0 0.67 15.09 15.09 o 13 1 0 104.58 136.08 22.98 o 14 1 0 156.98 173.84 13.55 o 15 1 0 131.74 143.96 17.38 o 16 1 0 28.89 15.60 11.55 o 17 1 0 61.50 60.51 11.90 o 18 1 0 228.34 240.23 14.13 o 19 1 0 85.29 125.65 16.71 o 0 2 0 384.24 307.86 15.62 o 1 2 0 1350.94 1042.23 226.62 o 2 2 0 2595.03 1393.75 435.23 o 3 2 0 676.10 636.41 59.16 o 4 2 0 710.18 542.18 19.40 o 5 2 0 21.76 13.67 7.01 o 6 2 0 30.83 27.70 7.62 o 7 2 0 1036.72 999.57 18.69 o 8 2 0 137.02 130.42 10.41 o 9 2 0 1.91 5.69 10.85 o 10 2 0 179.01 184.36 12.72 o 11 2 0 8.51 16.61 12.55 o 12 2 0 37.23 33.79 13.01 o 13 2 0 117.44 142.38 13.84 o 14 2 0 86.69 85.26 14.96 o 15 2 0 87.85 85.86 13.51 o 16 2 0 3.18 10.07 11.55 o 17 2 0 154.27 152.15 12.83 o 18 2 0 8.76 0.51 14.95 o 19 2 0 0.11 17.18 17.18 o 1 3 0 8059.95 6798.12 1543.52 o 2 3 0 6302.54 5967.99 278.29 o 3 3 0 1292.33 1185.86 193.95 o 4 3 0 160.48 119.68 26.85 o 5 3 0 4513.58 2765.86 893.49 o 6 3 0 8113.24 5832.33 1034.12 o 7 3 0 1654.88 1289.45 212.27 o 8 3 0 8.82 4.65 10.08 o 9 3 0 368.61 307.93 55.51 o 10 3 0 1903.35 2072.91 29.65 o 11 3 0 1173.21 1314.08 218.68 o 12 3 0 5.74 3.71 18.23 o 13 3 0 635.73 666.85 106.69 o 14 3 0 1067.04 1092.58 25.28 o 15 3 0 110.77 128.64 22.08 o 16 3 0 42.86 20.84 12.55 o 17 3 0 75.49 85.49 13.04 o 18 3 0 131.02 137.35 15.32 o 0 4 0 1249.88 1204.74 60.44 o 1 4 0 4149.68 4079.80 1039.76 o 2 4 0 272.59 245.90 33.13 o 3 4 0 2535.19 2355.51 253.35 o 4 4 0 6341.82 5970.60 644.11 o 5 4 0 3229.59 2985.10 104.06 o 6 4 0 2340.38 1852.52 588.33 o 7 4 0 1696.20 1343.80 433.41 o 8 4 0 4472.01 4117.13 176.11 o 9 4 0 778.20 805.69 136.71 o 10 4 0 98.07 123.82 17.92 o 11 4 0 74.58 66.06 14.84 o 12 4 0 1819.80 1854.53 331.35 o 13 4 0 1384.19 1430.29 238.08 o 14 4 0 6.14 11.62 13.58 o 15 4 0 3.01 19.34 23.06 o 16 4 0 483.17 506.77 16.26 o 17 4 0 276.08 260.38 15.23 o 18 4 0 2.87 13.38 15.10 o 1 5 0 386.61 357.56 81.05 o 2 5 0 5211.43 4510.21 805.11 o 3 5 0 8.44 1.71 7.26 o 4 5 0 357.72 282.43 18.61 o 5 5 0 12.49 11.47 8.52 o 6 5 0 73.17 49.98 16.17 o 7 5 0 180.20 182.41 12.29 o 8 5 0 160.45 127.95 12.81 o 9 5 0 515.30 544.52 42.42 o 10 5 0 301.15 306.64 58.12 o 11 5 0 227.61 280.26 16.52 o 12 5 0 118.30 145.72 27.24 o 13 5 0 41.91 15.45 17.57 o 14 5 0 34.26 46.85 22.13 o 15 5 0 5.18 13.55 13.21 o 16 5 0 1.79 10.19 13.09 o 17 5 0 0.52 4.20 14.12 o 0 6 0 88.00 65.43 10.21 o 1 6 0 2084.12 1615.42 340.25 o 2 6 0 13.18 24.55 8.27 o 3 6 0 926.66 668.79 102.39 o 4 6 0 1983.58 1868.11 85.86 o 5 6 0 395.13 350.33 13.07 o 6 6 0 33.39 32.49 10.86 o 7 6 0 7.08 1.94 12.27 o 8 6 0 442.98 422.51 17.68 o 9 6 0 582.73 619.79 34.23 o 10 6 0 99.72 80.58 25.67 o 11 6 0 878.73 876.79 41.11 o 12 6 0 298.03 227.14 75.40 o 13 6 0 139.61 135.43 30.10 o 14 6 0 52.24 43.10 23.61 o 15 6 0 8.37 1.27 14.23 o 16 6 0 25.93 37.23 14.56 o 17 6 0 19.23 10.03 15.60 o 1 7 0 850.07 553.96 96.95 o 2 7 0 1607.60 1424.60 362.26 o 3 7 0 1267.84 936.30 147.95 o 4 7 0 175.70 146.34 12.06 o 5 7 0 608.55 467.73 29.46 o 6 7 0 944.15 891.74 38.75 o 7 7 0 892.19 780.65 40.58 o 8 7 0 180.81 146.81 16.43 o 9 7 0 765.13 722.67 35.16 o 10 7 0 329.11 335.82 18.90 o 11 7 0 10.49 11.67 16.62 o 12 7 0 8.64 12.06 16.73 o 13 7 0 35.49 53.53 17.31 o 14 7 0 240.54 211.17 46.86 o 15 7 0 282.35 261.88 16.58 o 16 7 0 29.71 34.76 20.33 o 0 8 0 764.35 599.99 46.06 o 1 8 0 240.57 181.20 35.34 o 2 8 0 0.63 5.96 11.41 o 3 8 0 1589.72 1273.13 231.09 o 4 8 0 2774.21 1978.20 257.11 o 5 8 0 786.53 582.20 46.37 o 6 8 0 35.86 30.78 17.47 o 7 8 0 281.58 261.04 29.87 o 8 8 0 220.44 221.80 20.09 o 9 8 0 375.73 385.24 20.69 o 10 8 0 30.34 17.82 26.67 o 11 8 0 159.25 97.34 41.75 o 12 8 0 307.58 297.46 71.67 o 13 8 0 25.35 37.91 17.12 o 14 8 0 10.91 4.91 16.20 o 15 8 0 68.75 58.88 17.71 o 1 9 0 159.25 127.94 17.15 o 2 9 0 316.60 248.78 54.56 o 3 9 0 205.38 183.39 33.46 o 4 9 0 759.78 626.79 103.03 o 5 9 0 14.92 15.03 15.99 o 6 9 0 21.31 31.29 16.81 o 7 9 0 44.14 29.95 17.58 o 8 9 0 29.90 22.88 18.43 o 9 9 0 10.61 20.63 18.45 o 10 9 0 14.49 18.31 19.64 o 11 9 0 6.58 0.54 19.38 o 12 9 0 1.51 6.77 18.39 o 13 9 0 21.45 37.48 17.77 o 0 10 0 35.15 6.11 19.30 o 1 10 0 111.81 107.54 17.53 o 2 10 0 32.01 28.83 19.23 o 3 10 0 598.90 648.45 133.16 o 4 10 0 812.71 700.30 131.17 o 5 10 0 263.98 227.19 20.16 o 6 10 0 27.92 23.13 21.84 o 7 10 0 4.36 19.28 26.63 o 8 10 0 119.45 100.91 21.50 o 9 10 0 98.50 89.29 21.32 o 10 10 0 1.47 19.76 23.66 o 11 10 0 23.29 17.53 24.26 o 1 11 0 59.47 77.95 18.75 o 2 11 0 225.15 234.34 44.62 o 3 11 0 194.81 167.84 38.83 o 4 11 0 2.31 3.83 29.65 o 5 11 0 19.07 22.13 22.13 o 6 11 0 38.69 68.68 21.92 o 7 11 0 133.10 129.24 45.54 o 8 11 0 1.40 14.49 22.60 o 9 11 0 125.47 135.49 23.81 o 0 12 0 80.83 52.55 27.62 o 1 12 0 28.10 41.63 23.62 o 2 12 0 19.47 22.91 30.95 o 3 12 0 2.05 8.46 23.21 o 4 12 0 29.66 19.19 23.22 o 5 12 0 51.59 50.87 27.39 o 6 12 0 5.30 7.01 37.91 o -19 1 1 63.45 108.75 34.26 o -18 1 1 50.69 74.51 21.70 o -17 1 1 2.82 17.81 16.60 o -16 1 1 256.10 214.16 17.80 o -15 1 1 383.48 366.27 19.30 o -14 1 1 160.85 202.73 17.87 o -13 1 1 162.75 129.67 19.02 o -12 1 1 451.31 447.87 22.49 o -11 1 1 875.09 861.59 24.57 o -10 1 1 277.50 250.26 39.18 o -9 1 1 2452.35 2326.47 31.14 o -8 1 1 1571.32 1471.62 66.89 o -7 1 1 1243.65 1177.94 72.65 o -6 1 1 1870.21 1754.02 69.61 o -5 1 1 553.70 592.56 12.85 o -4 1 1 18512.32 18281.67 1310.49 o -3 1 1 124.63 148.28 7.01 o -2 1 1 1182.88 1128.38 99.38 o -1 1 1 229.34 219.68 26.03 o 0 1 1 36.31 51.33 6.73 o 1 1 1 6164.70 2844.35 3727.78 o 2 1 1 6639.44 7303.87 103.12 o 3 1 1 5475.73 5587.09 3049.07 o 4 1 1 2113.52 2112.92 23.26 o 5 1 1 7239.84 7277.43 35.72 o 6 1 1 1843.89 1777.75 24.69 o 7 1 1 823.22 882.63 18.81 o 8 1 1 1368.64 1155.80 22.06 o 9 1 1 1457.84 1280.02 71.19 o 10 1 1 1068.25 995.63 24.47 o 11 1 1 37.91 30.01 16.41 o 12 1 1 1744.13 1794.19 63.60 o 13 1 1 1137.80 1221.48 29.02 o 14 1 1 515.46 502.39 23.21 o 15 1 1 4.95 13.96 17.10 o 16 1 1 351.82 356.57 20.93 o 17 1 1 218.83 241.02 19.69 o 18 1 1 32.15 55.01 22.88 o 19 1 1 14.87 22.55 23.92 o -19 2 1 22.30 28.58 34.64 o -18 2 1 100.98 113.66 24.86 o -17 2 1 201.86 230.75 21.42 o -16 2 1 94.56 99.99 18.55 o -15 2 1 600.08 559.07 33.13 o -14 2 1 816.37 679.07 402.19 o -13 2 1 368.27 394.95 34.42 o -12 2 1 821.37 846.49 42.31 o -11 2 1 61.11 34.54 28.47 o -10 2 1 3253.40 2854.14 35.93 o -9 2 1 4971.66 4127.25 381.57 o -8 2 1 266.48 198.91 15.03 o -7 2 1 179.34 160.10 24.18 o -6 2 1 3957.23 3746.09 473.37 o -5 2 1 8731.88 8213.73 1097.99 o -4 2 1 3718.90 3735.77 578.89 o -3 2 1 1720.16 1982.98 1111.44 o -2 2 1 22545.79 11717.53 14114.32 o -1 2 1 10889.05 13121.21 1000.64 o 0 2 1 19288.69 17659.79 1190.28 o 1 2 1 344.65 343.27 11.30 o 2 2 1 10401.75 4654.41 5657.00 o 3 2 1 10209.31 10764.16 150.78 o 4 2 1 3651.54 3627.40 2000.82 o 5 2 1 3.43 17.60 13.14 o 6 2 1 3928.12 3747.53 70.41 o 7 2 1 10400.50 9174.96 5009.78 o 8 2 1 2688.25 2573.98 162.71 o 9 2 1 122.67 45.37 43.94 o 10 2 1 3936.64 3446.40 40.40 o 11 2 1 1512.22 1441.05 29.98 o 12 2 1 1503.52 1481.20 32.20 o 13 2 1 562.44 543.76 36.25 o 14 2 1 600.33 585.07 24.43 o 15 2 1 821.01 842.22 25.93 o 16 2 1 186.55 214.03 20.42 o 17 2 1 1.47 14.28 18.31 o 18 2 1 109.91 145.43 22.32 o 19 2 1 273.02 282.36 30.71 o -18 3 1 24.05 27.00 23.14 o -17 3 1 60.74 46.36 19.42 o -16 3 1 2.61 13.18 17.09 o -15 3 1 18.57 1.88 17.56 o -14 3 1 150.41 181.32 31.66 o -13 3 1 14.38 22.25 17.98 o -12 3 1 257.73 262.67 20.25 o -11 3 1 680.50 603.61 26.51 o -10 3 1 110.69 123.90 37.17 o -9 3 1 8.10 0.76 37.36 o -8 3 1 390.45 355.05 33.88 o -7 3 1 198.20 144.10 19.84 o -6 3 1 431.48 307.02 48.29 o -5 3 1 245.02 229.92 63.54 o -4 3 1 828.34 851.64 184.51 o -3 3 1 3534.32 4114.88 864.13 o -2 3 1 983.60 1266.92 215.04 o -1 3 1 1979.73 2530.36 347.77 o 0 3 1 3697.57 3602.67 280.75 o 1 3 1 2440.88 2847.48 107.40 o 2 3 1 6649.58 7929.64 94.80 o 3 3 1 329.88 380.86 17.62 o 4 3 1 2707.76 2928.55 29.55 o 5 3 1 351.09 382.31 19.03 o 6 3 1 267.49 291.00 12.88 o 7 3 1 20.34 18.45 12.57 o 8 3 1 1375.27 1036.04 613.75 o 9 3 1 2938.01 2516.27 1390.73 o 10 3 1 185.26 150.29 103.33 o 11 3 1 19.70 3.09 19.97 o 12 3 1 213.41 214.74 20.81 o 13 3 1 16.72 3.52 19.02 o 14 3 1 9.81 20.57 18.46 o 15 3 1 7.19 13.45 18.25 o 16 3 1 157.96 167.52 20.25 o 17 3 1 132.58 134.70 21.16 o 18 3 1 61.34 90.90 23.11 o -18 4 1 40.37 52.74 21.68 o -17 4 1 0.63 4.85 18.20 o -16 4 1 208.69 192.32 18.23 o -15 4 1 11.62 10.89 30.31 o -14 4 1 93.26 96.22 18.07 o -13 4 1 336.97 286.18 21.03 o -12 4 1 92.47 83.38 20.09 o -11 4 1 3.22 10.16 16.64 o -10 4 1 172.81 127.63 17.55 o -9 4 1 85.84 42.05 19.64 o -8 4 1 442.71 384.46 42.63 o -7 4 1 735.88 668.65 140.84 o -6 4 1 23.99 0.00 11.63 o -5 4 1 2414.57 2594.12 1481.68 o -4 4 1 1980.47 1998.76 510.58 o -3 4 1 280.12 292.62 66.21 o -2 4 1 11.38 9.77 8.56 o -1 4 1 492.61 487.28 83.44 o 0 4 1 755.86 1011.95 87.89 o 1 4 1 557.16 554.85 13.43 o 2 4 1 6299.00 6015.61 193.80 o 3 4 1 362.38 407.61 34.00 o 4 4 1 15.05 9.79 13.26 o 5 4 1 1673.59 1950.17 24.12 o 6 4 1 79.29 76.38 18.02 o 7 4 1 288.93 232.28 141.44 o 8 4 1 2.41 6.27 14.21 o 9 4 1 30.82 15.44 15.89 o 10 4 1 85.21 63.75 19.64 o 11 4 1 1077.76 905.66 540.68 o 12 4 1 104.11 63.65 67.63 o 13 4 1 0.66 4.14 20.73 o 14 4 1 208.05 212.42 21.29 o 15 4 1 33.79 39.22 19.70 o 16 4 1 85.73 43.64 40.03 o 17 4 1 0.16 45.67 23.20 o 18 4 1 18.59 35.43 31.89 o -17 5 1 1.52 1.43 17.98 o -16 5 1 156.56 110.21 18.43 o -15 5 1 373.52 292.12 32.06 o -14 5 1 7.79 6.01 17.40 o -13 5 1 22.88 14.59 18.26 o -12 5 1 61.85 30.25 19.19 o -11 5 1 444.46 376.36 38.24 o -10 5 1 143.68 120.46 19.06 o -9 5 1 8.23 8.86 16.09 o -8 5 1 1407.03 663.11 375.20 o -7 5 1 3126.35 2584.74 588.16 o -6 5 1 1668.56 1490.27 872.34 o -5 5 1 800.16 693.55 191.32 o -4 5 1 710.90 599.16 196.07 o -3 5 1 3097.31 2832.37 798.65 o -2 5 1 2529.07 2627.82 643.24 o -1 5 1 614.56 762.40 125.78 o 0 5 1 5367.88 5891.04 629.53 o 1 5 1 2001.48 2286.88 25.25 o 2 5 1 726.61 748.07 44.34 o 3 5 1 11.16 17.14 10.95 o 4 5 1 7064.63 7190.13 115.83 o 5 5 1 3388.37 3374.46 89.63 o 6 5 1 1231.80 1103.23 40.99 o 7 5 1 106.09 85.13 66.73 o 8 5 1 1591.69 1407.02 802.68 o 9 5 1 1773.01 1497.47 48.94 o 10 5 1 10.29 2.71 18.22 o 11 5 1 1.17 12.38 19.35 o 12 5 1 249.42 289.35 37.91 o 13 5 1 1297.52 1000.09 393.62 o 14 5 1 230.69 234.81 34.11 o 15 5 1 29.06 22.87 57.85 o 16 5 1 100.62 93.87 21.73 o 17 5 1 166.36 168.06 112.83 o -17 6 1 111.98 69.71 48.71 o -16 6 1 68.76 45.50 23.12 o -15 6 1 0.37 17.39 17.39 o -14 6 1 140.19 113.82 19.58 o -13 6 1 625.00 535.34 321.00 o -12 6 1 2.93 5.32 18.97 o -11 6 1 771.56 506.51 328.34 o -10 6 1 691.74 540.03 55.86 o -9 6 1 1460.53 1251.83 170.14 o -8 6 1 782.09 600.77 167.22 o -7 6 1 306.24 277.63 85.66 o -6 6 1 1061.96 1023.06 624.76 o -5 6 1 555.92 527.51 166.66 o -4 6 1 1236.17 1086.15 339.43 o -3 6 1 610.89 877.41 301.24 o -2 6 1 4561.20 5291.48 1535.73 o -1 6 1 1402.20 1508.52 272.44 o 0 6 1 1415.93 1452.56 185.51 o 1 6 1 692.45 704.26 27.64 o 2 6 1 2317.09 2608.16 67.13 o 3 6 1 2830.51 3174.66 104.64 o 4 6 1 480.88 444.26 45.16 o 5 6 1 167.24 177.95 16.92 o 6 6 1 1102.68 1038.58 25.35 o 7 6 1 2236.96 2107.97 118.87 o 8 6 1 1228.55 972.18 551.53 o 9 6 1 455.12 459.85 36.62 o 10 6 1 260.00 130.91 111.62 o 11 6 1 1210.99 1143.78 103.74 o 12 6 1 157.38 153.27 127.05 o 13 6 1 24.83 15.37 21.73 o 14 6 1 378.74 378.79 25.74 o 15 6 1 299.23 220.06 172.22 o 16 6 1 180.65 194.50 24.45 o -16 7 1 0.88 7.75 17.97 o -15 7 1 8.23 18.11 17.64 o -14 7 1 0.23 3.42 17.00 o -13 7 1 16.62 50.62 19.18 o -12 7 1 34.73 63.58 17.95 o -11 7 1 197.06 99.10 77.50 o -10 7 1 449.19 355.31 260.53 o -9 7 1 24.38 21.41 19.95 o -8 7 1 14.95 22.29 22.29 o -7 7 1 4.93 15.15 44.75 o -6 7 1 14.86 45.39 24.53 o -5 7 1 0.81 1.23 19.72 o -4 7 1 448.93 507.71 205.00 o -3 7 1 28.91 13.12 16.82 o -2 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