#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181143 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222284.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_2222284_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; Isoamyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate ; _journal_coeditor_code CV2569 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1498 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.977 _cell_angle_beta 105.230 _cell_angle_gamma 100.681 _cell_length_a 8.3704 _cell_length_b 10.2956 _cell_length_c 10.5240 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7831 _cod_data_source_file cv2569Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08-ZRS IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.52 _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, -z' 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 1036.26 980.46 40.76 o 2 0 0 617.76 636.19 15.53 o 3 0 0 319.19 329.44 8.19 o 4 0 0 785.23 816.24 34.36 o 5 0 0 670.72 616.63 18.10 o 6 0 0 994.30 952.69 27.87 o 7 0 0 253.09 256.22 8.16 o 8 0 0 9.29 11.84 2.72 o 9 0 0 86.06 86.19 5.82 o -10 1 0 55.05 47.56 4.66 o -9 1 0 38.05 33.58 3.88 o -8 1 0 394.36 365.77 11.32 o -7 1 0 1422.20 1470.55 50.66 o -6 1 0 2744.41 2740.91 66.69 o -5 1 0 47.19 39.21 1.77 o -4 1 0 76.50 77.10 2.39 o -3 1 0 1566.83 1624.53 39.42 o -2 1 0 7572.22 6654.57 161.37 o -1 1 0 481.60 469.80 11.44 o 1 1 0 5.72 15.54 0.45 o 2 1 0 2.22 4.77 1.17 o 3 1 0 1364.67 1446.24 35.29 o 4 1 0 3656.09 3861.76 93.81 o 5 1 0 3669.59 3608.20 87.74 o 6 1 0 24.68 25.57 2.14 o 7 1 0 163.24 146.17 7.38 o 8 1 0 416.88 414.82 18.44 o 9 1 0 809.39 779.55 33.78 o -10 2 0 101.42 118.60 7.38 o -9 2 0 1034.07 1105.08 47.17 o -8 2 0 1153.74 1205.29 57.17 o -7 2 0 460.97 465.61 14.06 o -6 2 0 119.44 137.27 8.25 o -5 2 0 123.14 151.44 5.25 o -4 2 0 103.93 124.38 3.97 o -3 2 0 2134.89 2236.11 54.26 o -2 2 0 71.98 76.43 2.08 o -1 2 0 1211.43 1235.73 30.03 o 0 2 0 608.33 631.19 15.38 o 1 2 0 4538.03 4370.28 105.47 o 2 2 0 4203.07 3996.79 79.01 o 3 2 0 3949.63 3761.08 92.43 o 4 2 0 1164.75 1139.60 30.30 o 5 2 0 211.78 196.28 9.05 o 6 2 0 2086.29 2018.51 62.63 o 7 2 0 194.84 188.68 7.09 o 8 2 0 126.95 118.99 6.60 o 9 2 0 18.00 20.58 3.49 o -10 3 0 7.52 5.05 3.30 o -9 3 0 198.57 191.70 6.78 o -8 3 0 270.91 304.45 9.74 o -7 3 0 842.85 820.15 24.14 o -6 3 0 206.09 225.42 6.07 o -5 3 0 1911.86 1983.81 48.43 o -4 3 0 2082.46 2122.74 51.55 o -3 3 0 3085.82 2950.85 71.28 o -2 3 0 1923.98 1978.95 47.98 o 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32.13 o -4 5 0 533.28 554.71 13.80 o -3 5 0 212.34 219.16 5.70 o -2 5 0 499.48 414.86 14.04 o -1 5 0 6629.15 6575.63 159.45 o 0 5 0 1447.69 1492.89 36.31 o 1 5 0 44.54 48.60 1.70 o 2 5 0 406.90 446.34 13.09 o 3 5 0 536.75 518.31 10.68 o 4 5 0 74.18 67.53 3.26 o 5 5 0 45.20 46.18 2.84 o 6 5 0 28.29 30.05 3.79 o 7 5 0 33.65 36.45 4.27 o 8 5 0 7.42 10.87 3.30 o -10 6 0 36.76 47.95 4.66 o -9 6 0 60.21 62.89 5.24 o -8 6 0 724.01 728.89 30.28 o -7 6 0 1626.67 1630.74 68.81 o -6 6 0 173.06 162.81 5.56 o -5 6 0 41.41 46.46 2.01 o -4 6 0 1319.99 1323.69 32.45 o -3 6 0 1737.37 1737.04 42.44 o -2 6 0 433.80 411.87 12.82 o -1 6 0 286.60 308.10 9.85 o 0 6 0 691.39 776.51 22.98 o 1 6 0 82.87 106.07 3.04 o 2 6 0 195.54 217.02 9.90 o 3 6 0 620.89 631.73 12.91 o 4 6 0 1474.69 1406.22 28.24 o 5 6 0 11.26 16.65 2.10 o 6 6 0 0.86 -0.30 2.14 o 7 6 0 130.12 135.07 5.91 o -9 7 0 571.05 586.22 25.04 o -8 7 0 225.64 227.69 10.87 o -7 7 0 28.14 32.03 3.49 o -6 7 0 1.06 4.85 2.52 o -5 7 0 53.70 52.15 2.73 o -4 7 0 866.47 856.27 21.27 o -3 7 0 651.58 645.15 19.90 o -2 7 0 350.60 367.01 10.44 o -1 7 0 249.68 258.90 7.01 o 0 7 0 7.44 14.21 1.13 o 1 7 0 1492.27 1467.32 35.92 o 2 7 0 1928.26 1935.68 80.94 o 3 7 0 816.23 817.55 16.74 o 4 7 0 28.79 24.63 1.44 o 5 7 0 129.62 116.47 5.03 o 6 7 0 27.14 31.34 4.56 o 7 7 0 59.79 56.34 4.06 o -9 8 0 160.18 162.08 8.93 o -8 8 0 108.78 109.87 6.60 o -7 8 0 29.13 30.48 3.30 o -6 8 0 455.71 420.25 18.05 o -5 8 0 2344.34 2251.84 67.99 o -4 8 0 1042.55 1040.31 31.76 o -3 8 0 3.23 4.37 1.46 o -2 8 0 607.66 605.33 15.16 o -1 8 0 626.56 656.84 19.16 o 0 8 0 108.93 126.30 3.92 o 1 8 0 745.64 763.15 24.06 o 2 8 0 3.29 4.61 1.11 o 3 8 0 7.93 9.15 1.29 o 4 8 0 25.95 25.38 1.68 o 5 8 0 74.97 74.95 4.46 o 6 8 0 170.05 176.88 7.16 o -8 9 0 286.52 270.20 12.62 o -7 9 0 550.76 533.03 22.71 o -6 9 0 336.03 315.43 13.98 o -5 9 0 304.66 300.69 9.97 o -4 9 0 7.28 4.63 1.63 o -3 9 0 100.26 94.09 3.90 o -2 9 0 7.65 8.72 1.71 o -1 9 0 545.29 524.70 16.42 o 0 9 0 676.65 704.82 33.39 o 1 9 0 105.37 120.28 5.05 o 2 9 0 20.78 17.71 1.66 o 3 9 0 259.97 253.87 5.76 o 4 9 0 420.51 419.29 9.17 o 5 9 0 373.96 359.06 13.01 o -8 10 0 43.80 36.49 4.27 o -7 10 0 22.93 25.82 3.69 o -6 10 0 167.89 175.48 8.93 o -5 10 0 1.34 1.36 1.78 o -4 10 0 13.26 12.45 1.99 o -3 10 0 445.24 414.23 13.29 o -2 10 0 632.57 641.92 23.20 o -1 10 0 349.29 372.69 18.44 o 0 10 0 37.25 37.08 4.08 o 1 10 0 434.48 426.08 20.96 o 2 10 0 345.64 362.09 9.22 o 3 10 0 7.14 5.26 1.54 o 4 10 0 2.74 2.91 2.00 o -7 11 0 4.84 9.51 3.30 o -6 11 0 63.37 52.60 4.85 o -5 11 0 470.76 440.83 19.02 o -4 11 0 153.57 167.12 6.22 o -3 11 0 5.74 5.29 1.99 o -2 11 0 52.72 50.86 4.85 o -1 11 0 2.87 3.88 3.11 o 0 11 0 3.31 4.85 3.30 o 2 11 0 70.21 84.42 3.57 o 3 11 0 11.88 16.06 2.00 o -6 12 0 30.70 29.12 3.88 o -5 12 0 1.94 4.27 3.11 o -4 12 0 2.65 1.99 2.14 o -3 12 0 113.75 119.77 7.76 o -2 12 0 65.43 66.77 5.82 o -1 12 0 13.16 13.59 3.69 o 0 12 0 434.30 442.38 22.13 o 1 12 0 64.92 76.09 3.42 o 2 -13 1 44.94 46.39 5.05 o 3 -13 1 338.07 335.62 17.28 o -1 -12 1 5.42 6.99 3.88 o 0 -12 1 235.71 246.52 13.39 o 1 -12 1 246.63 247.69 13.39 o 2 -12 1 54.31 50.86 5.05 o 3 -12 1 7.52 6.74 2.26 o 4 -12 1 3.11 0.88 2.91 o 5 -12 1 1.43 1.26 3.20 o 6 -12 1 91.62 102.30 6.60 o -3 -11 1 5.48 6.99 1.89 o -1 -11 1 36.33 41.15 4.46 o 0 -11 1 2.95 1.36 3.11 o 1 -11 1 26.91 22.13 3.30 o 2 -11 1 961.76 927.83 28.60 o 3 -11 1 120.21 129.48 5.19 o 4 -11 1 73.51 78.43 3.97 o 5 -11 1 503.00 491.19 15.75 o 6 -11 1 368.88 351.73 15.72 o 7 -11 1 137.84 128.70 7.76 o -4 -10 1 49.58 46.83 2.55 o -3 -10 1 11.53 10.84 1.85 o -2 -10 1 155.45 153.74 9.12 o -1 -10 1 563.65 568.55 27.37 o 0 -10 1 352.17 378.13 18.63 o 1 -10 1 50.72 48.69 2.93 o 2 -10 1 54.16 68.22 6.21 o 3 -10 1 568.54 554.00 17.44 o 4 -10 1 24.38 25.19 2.33 o 5 -10 1 59.33 56.12 3.16 o 6 -10 1 18.81 16.69 3.11 o 7 -10 1 23.26 18.44 3.69 o 8 -10 1 74.73 81.33 6.02 o -5 -9 1 0.45 -2.95 1.97 o -4 -9 1 391.48 382.87 8.31 o -3 -9 1 246.47 247.93 5.61 o -2 -9 1 18.63 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o 3 -7 1 129.85 138.89 5.00 o 4 -7 1 312.93 293.44 9.56 o 5 -7 1 195.36 191.23 6.57 o 6 -7 1 213.92 209.96 7.18 o 7 -7 1 817.55 801.88 33.00 o 8 -7 1 224.31 206.73 10.09 o 9 -7 1 17.62 22.13 3.69 o -7 -6 1 554.64 556.71 24.65 o -6 -6 1 809.89 786.08 25.03 o -5 -6 1 516.18 490.78 16.00 o -4 -6 1 2.11 3.30 0.97 o -3 -6 1 48.40 44.06 3.30 o -2 -6 1 47.51 49.50 2.65 o -1 -6 1 302.24 302.29 9.06 o 0 -6 1 679.92 725.99 17.84 o 1 -6 1 544.75 504.88 15.53 o 2 -6 1 536.36 548.19 13.64 o 3 -6 1 11.83 12.87 1.11 o 4 -6 1 1381.09 1302.72 31.93 o 5 -6 1 2281.60 2273.38 55.34 o 6 -6 1 664.94 660.19 20.40 o 7 -6 1 4.88 5.24 2.72 o 8 -6 1 162.71 171.21 8.93 o 9 -6 1 174.33 187.12 9.71 o -8 -5 1 12.32 6.60 3.11 o -7 -5 1 130.79 127.92 7.18 o -6 -5 1 216.80 211.56 7.57 o -5 -5 1 837.33 818.34 25.77 o -4 -5 1 98.11 98.12 2.52 o -3 -5 1 186.98 190.85 6.31 o -2 -5 1 6772.05 6957.81 167.91 o -1 -5 1 5243.37 5234.83 126.74 o 0 -5 1 982.39 1052.03 25.64 o 1 -5 1 350.30 395.73 13.39 o 2 -5 1 73.38 55.81 2.68 o 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14.61 o -6 -1 1 649.15 668.28 16.67 o -5 -1 1 261.20 253.72 6.67 o -4 -1 1 616.71 683.86 16.91 o -3 -1 1 1357.81 1393.04 33.93 o -2 -1 1 65.86 79.87 1.57 o -1 -1 1 46.95 52.67 1.42 o 1 -1 1 502.06 529.33 12.97 o 2 -1 1 373.92 408.22 10.05 o 3 -1 1 6463.65 6374.55 182.12 o 4 -1 1 4337.07 4303.69 123.08 o 5 -1 1 858.77 832.60 20.50 o 6 -1 1 130.66 130.91 3.96 o 7 -1 1 443.91 431.37 11.19 o 8 -1 1 230.74 227.69 10.87 o 9 -1 1 219.68 239.15 11.65 o -10 0 1 31.56 29.70 3.69 o -9 0 1 262.20 255.06 12.42 o -8 0 1 91.56 86.75 3.70 o -7 0 1 12.19 13.92 2.14 o -6 0 1 1091.67 1053.54 30.59 o -5 0 1 50.14 58.32 2.22 o -4 0 1 2504.51 2565.60 73.44 o -3 0 1 5591.67 5379.27 152.55 o -2 0 1 4340.76 4230.72 102.60 o -1 0 1 100.50 113.56 4.66 o 1 0 1 3552.15 3263.00 93.47 o 2 0 1 767.29 760.22 29.63 o 3 0 1 205.33 207.40 7.75 o 4 0 1 66.70 58.87 3.60 o 5 0 1 40.80 38.79 1.83 o 6 0 1 20.44 16.89 1.38 o 7 0 1 271.97 249.01 8.76 o 8 0 1 669.24 677.45 29.31 o 9 0 1 487.85 501.78 22.52 o -10 1 1 145.56 133.94 7.96 o -9 1 1 594.65 585.64 25.82 o -8 1 1 428.89 431.79 13.31 o -7 1 1 2.17 2.11 2.23 o -6 1 1 126.09 128.11 6.21 o -5 1 1 545.52 520.72 18.25 o -4 1 1 6869.38 7238.45 175.26 o -3 1 1 624.16 687.31 16.88 o -2 1 1 90.02 91.61 2.95 o -1 1 1 3596.10 3389.41 82.38 o 0 1 1 212.45 219.66 3.96 o 1 1 1 91.20 110.26 5.44 o 2 1 1 3067.03 2979.37 72.39 o 3 1 1 1615.92 1628.52 39.67 o 4 1 1 204.14 242.03 6.36 o 5 1 1 467.82 462.94 11.76 o 6 1 1 475.57 453.43 14.92 o 7 1 1 1591.27 1509.82 47.22 o 8 1 1 475.31 439.08 19.61 o 9 1 1 0.71 3.49 2.91 o -10 2 1 366.34 373.28 17.28 o -9 2 1 24.16 21.11 2.33 o -8 2 1 52.27 53.67 3.02 o -7 2 1 76.76 74.99 3.43 o -6 2 1 360.63 382.84 11.59 o -5 2 1 542.44 529.69 13.21 o -4 2 1 479.91 529.05 13.13 o -3 2 1 239.83 237.68 6.00 o -2 2 1 767.38 746.99 18.26 o -1 2 1 228.22 252.06 6.24 o 1 2 1 12238.57 10514.63 187.32 o 2 2 1 236.73 254.20 6.41 o 3 2 1 79.53 52.94 1.85 o 4 2 1 151.48 155.88 10.38 o 5 2 1 582.11 574.38 18.43 o 6 2 1 21.27 22.58 2.26 o 7 2 1 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