#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221326.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_2221326_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-Methylbutyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate ; _journal_coeditor_code CV2534 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o924 _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 102.334 _cell_angle_gamma 90.000 _cell_length_a 10.6726 _cell_length_b 15.4230 _cell_length_c 10.7343 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv2534Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08ZSS IN P2(1)/N' _shelx_refln_list_code 4 _shelx_F_calc_maximum 381.64 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 17530.65 17090.37 499.15 o 4 0 0 19271.73 19472.56 450.40 o 6 0 0 842.39 721.29 19.30 o 8 0 0 12668.49 12409.35 434.25 o 10 0 0 835.17 932.15 36.22 o 12 0 0 603.73 704.97 32.88 o 1 1 0 1990.18 1987.15 47.23 o 2 1 0 1888.90 2141.32 40.37 o 3 1 0 5081.05 5127.61 85.92 o 4 1 0 3752.71 4183.58 72.32 o 5 1 0 15782.51 16615.78 270.86 o 6 1 0 689.26 811.52 19.50 o 7 1 0 5559.15 5449.33 96.56 o 8 1 0 427.41 441.61 14.86 o 9 1 0 2805.54 2876.63 57.11 o 10 1 0 1717.59 1592.17 47.05 o 11 1 0 551.86 558.46 26.82 o 12 1 0 1377.73 1435.39 40.38 o 0 2 0 413.08 400.56 17.09 o 1 2 0 1214.70 1291.20 21.84 o 2 2 0 3.56 26.05 7.10 o 3 2 0 553.94 520.56 14.80 o 4 2 0 166.88 157.67 7.08 o 5 2 0 5531.47 5791.98 99.81 o 6 2 0 2.26 11.17 4.05 o 7 2 0 7127.19 6981.27 120.61 o 8 2 0 1228.33 1252.49 35.45 o 9 2 0 5085.81 5044.46 92.72 o 10 2 0 550.83 553.60 18.84 o 11 2 0 1676.04 1691.85 40.41 o 12 2 0 5.13 49.42 13.97 o 1 3 0 30828.43 30059.25 899.35 o 2 3 0 1.32 15.48 3.20 o 3 3 0 27770.07 28098.16 541.84 o 4 3 0 141.94 132.63 7.02 o 5 3 0 10865.19 10305.24 185.64 o 6 3 0 931.77 948.30 22.46 o 7 3 0 6895.02 7063.08 122.25 o 8 3 0 278.36 318.09 12.85 o 9 3 0 746.51 749.44 22.02 o 10 3 0 260.58 319.58 14.29 o 11 3 0 127.50 162.29 12.68 o 12 3 0 137.43 176.38 21.19 o 0 4 0 77017.88 76307.24 2068.88 o 1 4 0 7578.93 7872.74 155.45 o 2 4 0 30218.11 29906.40 448.33 o 3 4 0 397.44 463.31 14.13 o 4 4 0 10609.10 10433.46 206.51 o 5 4 0 2243.24 2441.53 87.07 o 6 4 0 7348.38 7155.71 146.58 o 7 4 0 4466.56 4449.23 87.82 o 8 4 0 5766.70 5779.59 111.87 o 9 4 0 223.89 226.70 11.77 o 10 4 0 2856.85 2704.64 61.03 o 11 4 0 3.30 16.19 9.29 o 12 4 0 356.02 395.06 29.70 o 1 5 0 6165.90 6025.55 159.65 o 2 5 0 3091.47 3178.89 51.67 o 3 5 0 1909.74 1762.81 31.19 o 4 5 0 7191.16 7559.41 131.49 o 5 5 0 2376.42 2475.54 56.31 o 6 5 0 2162.99 2259.50 53.41 o 7 5 0 2455.16 2419.69 57.72 o 8 5 0 1738.01 1753.04 41.68 o 9 5 0 1024.33 1035.94 29.28 o 10 5 0 1824.79 1669.56 54.31 o 11 5 0 349.26 368.40 28.10 o 0 6 0 20994.43 22362.45 613.23 o 1 6 0 6116.77 6363.31 135.60 o 2 6 0 3407.08 3413.14 72.41 o 3 6 0 6.23 60.55 4.92 o 4 6 0 55.95 105.51 5.66 o 5 6 0 584.51 575.54 29.92 o 6 6 0 475.01 483.05 17.98 o 7 6 0 421.04 418.50 17.25 o 8 6 0 2352.61 2236.29 55.99 o 9 6 0 2854.75 2840.73 62.68 o 10 6 0 110.22 152.15 11.89 o 12 6 0 0.12 55.06 27.16 o 1 7 0 21011.86 21833.73 424.55 o 2 7 0 87.66 87.76 7.38 o 3 7 0 14433.88 14612.27 310.16 o 4 7 0 50.55 116.00 9.20 o 5 7 0 5531.35 5355.46 87.31 o 6 7 0 1735.71 1778.53 45.15 o 7 7 0 5617.06 5557.61 119.55 o 8 7 0 393.49 400.99 17.95 o 9 7 0 3328.33 3335.22 71.93 o 10 7 0 224.44 227.78 17.85 o 0 8 0 9564.24 10643.40 300.17 o 1 8 0 0.51 28.37 5.93 o 2 8 0 16554.21 16839.84 330.77 o 3 8 0 242.69 255.41 14.41 o 4 8 0 10506.07 10287.75 160.60 o 5 8 0 2816.86 2728.82 48.51 o 6 8 0 7128.31 6573.00 106.78 o 7 8 0 1515.99 1623.96 44.07 o 8 8 0 1070.63 1160.89 59.69 o 9 8 0 1076.86 1030.50 33.59 o 11 8 0 38.93 44.33 15.26 o 1 9 0 10.62 57.06 8.08 o 2 9 0 110.01 134.71 28.32 o 3 9 0 129.51 138.37 10.60 o 4 9 0 748.52 799.31 25.40 o 5 9 0 351.39 343.46 12.06 o 6 9 0 1170.93 1107.01 27.40 o 7 9 0 371.26 368.36 27.79 o 8 9 0 2294.62 2251.35 44.24 o 11 9 0 200.46 213.72 72.87 o 0 10 0 2102.11 2109.59 72.29 o 1 10 0 577.58 666.46 22.53 o 2 10 0 4328.06 4271.89 106.19 o 3 10 0 1318.92 1256.34 34.92 o 4 10 0 829.33 801.85 26.20 o 5 10 0 1728.44 1656.48 44.23 o 6 10 0 4769.44 4487.48 77.06 o 7 10 0 10.13 37.74 7.05 o 8 10 0 840.43 795.74 21.63 o 9 10 0 278.96 252.67 23.24 o 10 10 0 140.12 95.68 20.34 o 1 11 0 18284.70 17645.96 349.52 o 2 11 0 38.45 96.84 11.51 o 3 11 0 6943.47 6666.01 155.66 o 4 11 0 557.38 586.76 18.48 o 5 11 0 1430.94 1493.72 41.78 o 6 11 0 201.96 200.38 14.05 o 7 11 0 3483.84 3504.21 83.12 o 8 11 0 64.98 51.86 18.40 o 9 11 0 1823.73 1930.24 81.27 o 10 11 0 98.30 100.54 21.59 o 0 12 0 1567.10 1468.54 57.51 o 1 12 0 991.97 970.90 30.63 o 2 12 0 2036.55 1996.58 51.65 o 3 12 0 642.93 585.12 27.74 o 4 12 0 5773.20 5449.29 119.25 o 5 12 0 240.87 258.81 15.65 o 6 12 0 2093.68 2057.74 54.68 o 7 12 0 25.76 39.27 11.16 o 8 12 0 937.30 1026.69 53.17 o 9 12 0 875.07 831.40 36.50 o 1 13 0 979.99 970.04 31.60 o 2 13 0 44.80 69.16 11.60 o 3 13 0 0.20 12.30 9.06 o 4 13 0 1203.89 1162.52 36.45 o 5 13 0 106.48 113.54 15.28 o 6 13 0 1593.76 1469.17 43.86 o 7 13 0 32.78 42.74 16.37 o 8 13 0 1525.04 1465.21 68.09 o 9 13 0 31.61 66.53 15.44 o 0 14 0 1157.73 1280.79 55.63 o 1 14 0 164.04 192.97 16.96 o 2 14 0 1187.69 1215.81 38.26 o 3 14 0 9.41 34.67 11.42 o 4 14 0 4455.77 4280.83 99.16 o 5 14 0 3.08 22.80 11.88 o 6 14 0 2560.62 2444.60 65.84 o 7 14 0 10.27 55.92 19.70 o 8 14 0 568.57 630.47 42.16 o 1 15 0 6154.20 5783.40 128.40 o 2 15 0 130.30 152.93 15.97 o 3 15 0 3239.20 3258.01 80.29 o 4 15 0 71.20 147.11 16.78 o 5 15 0 1237.15 1261.92 40.71 o 6 15 0 454.58 396.07 32.02 o 7 15 0 1172.48 1202.41 60.70 o 0 16 0 524.74 556.59 35.49 o 1 16 0 341.92 367.69 20.32 o 2 16 0 58.13 90.05 36.07 o 3 16 0 1043.57 1030.96 36.19 o 4 16 0 1052.37 1074.63 37.54 o 5 16 0 639.78 565.00 25.98 o 6 16 0 33.13 104.31 22.16 o 1 17 0 556.39 606.09 29.63 o 2 17 0 113.85 177.63 24.35 o 3 17 0 50.08 94.27 22.60 o 4 17 0 22.82 67.95 15.86 o 5 17 0 0.48 45.49 19.99 o 0 18 0 2038.77 1936.39 61.83 o 1 18 0 20.03 44.55 20.81 o 2 18 0 1231.90 1254.15 42.64 o 3 18 0 661.42 666.70 29.84 o 4 18 0 1387.57 1459.85 69.68 o -13 0 1 1243.73 1390.31 97.06 o -11 0 1 2105.85 2196.08 67.45 o -9 0 1 298.09 310.35 17.97 o -7 0 1 4554.11 4485.91 113.14 o -5 0 1 29515.71 30452.14 578.59 o -3 0 1 50751.98 49757.22 953.56 o -1 0 1 9828.35 9644.81 331.32 o 1 0 1 609.35 636.12 20.11 o 3 0 1 14533.49 14551.81 337.02 o 5 0 1 13796.45 14016.27 354.13 o 7 0 1 1096.18 1140.77 37.51 o 9 0 1 355.96 375.68 21.73 o 11 0 1 245.59 262.98 19.76 o -13 1 1 22.64 29.70 24.07 o -12 1 1 1470.74 1601.74 49.04 o -11 1 1 0.18 19.33 12.38 o -10 1 1 2020.06 2050.77 44.20 o -9 1 1 414.26 441.63 15.14 o -8 1 1 6434.52 6479.69 113.49 o -7 1 1 267.84 349.91 10.00 o -6 1 1 5527.22 5713.87 100.07 o -5 1 1 2207.29 2310.27 34.34 o -4 1 1 10204.93 10643.09 144.99 o -3 1 1 12037.50 11871.92 424.74 o -2 1 1 2847.23 2508.50 67.30 o -1 1 1 10502.62 11382.27 271.34 o 0 1 1 8298.96 8150.49 124.86 o 1 1 1 4560.98 4822.49 82.57 o 2 1 1 5183.13 5487.31 79.58 o 3 1 1 3287.63 3480.93 68.55 o 4 1 1 4864.71 5191.06 88.95 o 5 1 1 8024.50 8400.19 154.27 o 6 1 1 660.37 707.35 18.01 o 7 1 1 8884.55 8724.83 148.83 o 8 1 1 35.24 40.23 13.01 o 9 1 1 1824.31 1863.62 41.27 o 10 1 1 42.64 78.48 9.92 o 11 1 1 911.17 1038.52 32.21 o 12 1 1 8.21 13.69 10.39 o -12 2 1 287.20 297.98 18.56 o -11 2 1 265.15 267.57 16.71 o -10 2 1 34.17 35.93 7.83 o -9 2 1 15.61 32.39 9.35 o -8 2 1 4.30 -3.01 4.86 o -7 2 1 792.37 842.43 18.23 o -6 2 1 2042.84 1888.57 33.08 o -5 2 1 4592.20 4946.61 86.13 o -4 2 1 2303.40 2259.22 39.44 o -3 2 1 336.54 355.61 8.74 o -2 2 1 2943.59 3217.56 111.09 o -1 2 1 2222.92 2274.38 57.59 o 0 2 1 132.29 162.80 5.02 o 1 2 1 1.87 14.06 1.82 o 2 2 1 48829.14 49164.98 879.02 o 3 2 1 61.71 74.39 8.99 o 4 2 1 25684.10 25960.46 725.64 o 5 2 1 5.33 28.14 6.19 o 6 2 1 8991.38 8713.20 205.78 o 7 2 1 195.06 238.76 10.73 o 8 2 1 1494.75 1361.72 31.84 o 9 2 1 519.99 552.47 18.50 o 10 2 1 5404.35 5152.99 161.89 o 11 2 1 96.80 131.29 13.08 o 12 2 1 1746.24 1924.09 55.47 o -12 3 1 923.44 1004.55 43.36 o -11 3 1 26.84 83.10 13.28 o -10 3 1 1691.72 1715.53 39.41 o -9 3 1 484.36 508.54 16.80 o -8 3 1 6573.18 6449.50 112.27 o -7 3 1 306.94 316.80 10.01 o -6 3 1 3418.05 3241.33 57.02 o -5 3 1 2168.74 2201.10 42.89 o -4 3 1 8845.54 9375.99 150.11 o -3 3 1 8310.04 8219.56 173.76 o -2 3 1 27086.66 26933.73 368.72 o -1 3 1 1975.70 1970.86 53.12 o 0 3 1 19624.59 19283.81 323.44 o 1 3 1 8594.40 8995.43 125.06 o 2 3 1 14766.66 14731.56 248.14 o 3 3 1 1208.40 1124.67 22.90 o 4 3 1 2402.94 2440.79 54.03 o 5 3 1 3891.62 3947.09 76.65 o 6 3 1 172.69 167.26 11.50 o 7 3 1 1235.35 1186.91 29.90 o 8 3 1 64.79 121.43 10.15 o 9 3 1 635.26 672.79 22.32 o 10 3 1 730.68 710.92 24.18 o 11 3 1 569.52 614.92 25.31 o 12 3 1 7.31 26.38 26.16 o -12 4 1 287.45 337.47 39.42 o -11 4 1 3320.56 3335.10 96.07 o -10 4 1 1448.11 1357.69 38.14 o -9 4 1 1825.37 1855.18 40.75 o -8 4 1 84.94 116.83 8.10 o -7 4 1 10150.69 9594.85 155.34 o -6 4 1 673.75 699.19 17.14 o -5 4 1 18853.34 18625.52 767.13 o -4 4 1 3447.11 3601.88 80.40 o -3 4 1 13898.69 13866.91 289.69 o -2 4 1 41.87 87.66 9.85 o -1 4 1 3249.48 3153.78 64.88 o 0 4 1 28.26 64.33 5.19 o 1 4 1 10032.84 10165.83 141.41 o 2 4 1 3319.03 3345.19 69.70 o 3 4 1 4619.07 4637.71 81.96 o 4 4 1 11070.48 11833.12 363.69 o 5 4 1 3648.25 3625.37 177.17 o 6 4 1 26.89 40.89 7.13 o 7 4 1 568.92 547.52 21.74 o 8 4 1 13.59 25.61 8.72 o 9 4 1 553.07 538.42 19.55 o 10 4 1 31.09 46.36 9.45 o 11 4 1 116.71 137.68 22.38 o 12 4 1 429.83 479.34 33.68 o -12 5 1 474.32 568.40 29.85 o -11 5 1 5.42 43.34 12.66 o -10 5 1 102.20 162.29 17.63 o -9 5 1 274.17 272.49 12.47 o -8 5 1 219.51 240.64 12.00 o -7 5 1 53.43 96.65 8.89 o -6 5 1 1714.89 1703.54 36.05 o -5 5 1 630.58 564.67 17.69 o -4 5 1 3367.25 3316.46 70.57 o -3 5 1 3486.86 3206.06 52.02 o -2 5 1 5217.31 5200.85 105.08 o -1 5 1 9683.61 9702.86 190.99 o 0 5 1 1145.36 1172.39 27.81 o 1 5 1 862.38 845.93 18.64 o 2 5 1 2965.41 3087.83 50.81 o 3 5 1 15024.12 16010.76 272.19 o 4 5 1 2829.91 2883.18 70.72 o 5 5 1 7868.16 7951.92 162.15 o 6 5 1 1496.79 1412.50 37.61 o 7 5 1 9164.03 8680.37 162.59 o 8 5 1 308.32 313.33 13.89 o 9 5 1 2543.43 2467.19 55.78 o 10 5 1 0.15 18.81 9.98 o 11 5 1 2213.84 2309.65 96.92 o 12 5 1 0.93 15.36 15.02 o -12 6 1 42.60 66.51 22.92 o -11 6 1 78.03 92.55 29.77 o -10 6 1 64.39 94.34 15.31 o -9 6 1 125.49 134.66 10.33 o -8 6 1 87.38 127.83 12.17 o -7 6 1 128.06 143.00 8.43 o -6 6 1 311.80 365.14 14.57 o -5 6 1 11809.05 11744.09 233.43 o -4 6 1 1630.62 1555.24 28.39 o -3 6 1 4062.64 4319.30 89.74 o -2 6 1 6126.77 5822.89 118.04 o -1 6 1 1276.54 1400.77 33.21 o 0 6 1 9748.31 10267.18 202.78 o 1 6 1 9.43 19.21 5.38 o 2 6 1 6109.17 5930.78 85.74 o 3 6 1 4203.41 4387.65 68.59 o 4 6 1 8506.13 8592.98 149.90 o 5 6 1 524.73 506.12 18.27 o 6 6 1 6162.96 6120.02 129.20 o 7 6 1 84.56 126.43 11.71 o 8 6 1 4150.95 4202.84 106.35 o 9 6 1 1199.53 1178.92 36.72 o 10 6 1 1948.67 1984.51 54.67 o 11 6 1 155.07 195.35 15.18 o -11 7 1 1.25 34.50 13.33 o -10 7 1 2204.66 2156.68 99.16 o -9 7 1 21.98 41.22 13.39 o -8 7 1 3761.73 3643.91 71.70 o -7 7 1 559.44 517.40 16.81 o -6 7 1 8077.34 7808.54 135.44 o -5 7 1 328.05 317.24 10.31 o -4 7 1 12030.51 11881.56 268.37 o -3 7 1 295.61 344.79 13.22 o -2 7 1 10677.75 10775.42 213.72 o -1 7 1 4.69 26.60 5.67 o 0 7 1 4288.97 4239.27 88.76 o 1 7 1 904.63 918.67 25.35 o 2 7 1 7957.00 7892.41 138.19 o 3 7 1 2272.47 2332.76 41.50 o 4 7 1 1625.72 1557.60 27.01 o 5 7 1 337.15 287.90 13.58 o 6 7 1 944.20 960.53 29.36 o 7 7 1 16.85 37.09 16.36 o 8 7 1 3.19 15.27 7.88 o 9 7 1 68.70 96.15 14.08 o 10 7 1 64.98 85.05 24.79 o -11 8 1 793.13 914.49 39.58 o -10 8 1 491.65 444.43 25.59 o -9 8 1 4512.13 4469.07 127.63 o -8 8 1 452.90 439.37 21.75 o -7 8 1 3500.71 3535.02 56.35 o -6 8 1 40.51 71.63 6.75 o -5 8 1 4730.73 4708.84 77.54 o -4 8 1 3003.03 3114.68 89.89 o -3 8 1 1912.22 1888.82 45.07 o -2 8 1 170.04 219.69 14.27 o -1 8 1 11834.58 12190.69 241.80 o 0 8 1 136.12 159.99 15.57 o 1 8 1 7388.67 6926.27 141.52 o 2 8 1 6333.90 6606.60 117.25 o 3 8 1 3886.02 3712.86 69.47 o 4 8 1 8717.56 8788.18 126.52 o 5 8 1 353.96 387.50 12.53 o 6 8 1 522.40 521.71 13.67 o 7 8 1 238.25 266.28 21.66 o 8 8 1 841.05 753.01 27.31 o 9 8 1 400.38 421.16 20.27 o 10 8 1 521.28 505.54 23.10 o 11 8 1 161.90 221.98 38.54 o -11 9 1 208.42 206.32 28.83 o -10 9 1 3.12 8.96 13.98 o -9 9 1 143.84 175.44 16.43 o -8 9 1 7.48 38.20 18.31 o -7 9 1 2186.06 2073.61 39.04 o -6 9 1 254.46 267.49 10.18 o -5 9 1 1102.26 1119.66 32.07 o -4 9 1 333.24 359.18 15.43 o -3 9 1 1702.57 1804.21 44.55 o -2 9 1 0.27 13.08 8.04 o -1 9 1 1486.62 1533.06 38.81 o 0 9 1 67.56 106.78 10.16 o 1 9 1 6962.54 6807.64 140.44 o 2 9 1 95.32 113.75 7.72 o 3 9 1 10042.54 9905.88 173.31 o 4 9 1 274.71 327.64 10.04 o 5 9 1 5548.86 5253.15 87.83 o 6 9 1 886.50 882.74 22.19 o 7 9 1 3380.81 3192.10 58.57 o 8 9 1 5.09 22.63 6.17 o 9 9 1 1885.40 2019.91 56.07 o 10 9 1 23.24 67.33 11.48 o 11 9 1 1419.71 686.10 78.95 o -10 10 1 155.79 139.28 41.51 o -9 10 1 1214.92 1179.93 42.67 o -8 10 1 4.56 34.57 22.62 o -7 10 1 2362.44 2268.22 87.36 o -6 10 1 355.01 357.60 17.08 o -5 10 1 3572.76 3341.78 76.64 o -4 10 1 842.42 791.70 43.17 o -3 10 1 3779.24 3930.85 86.86 o -2 10 1 2972.75 2962.82 68.03 o -1 10 1 697.07 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