#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181282 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236044.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_2236044_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 5-Iodo-2-methyl-3-(4-methylphenylsulfinyl)-1-benzofuran ; _journal_coeditor_code ZL2489 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2390 _journal_volume 68 _journal_year 2012 _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 107.854 _cell_angle_gamma 90.000 _cell_length_a 14.3793 _cell_length_b 11.4519 _cell_length_c 9.6419 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7687 _cod_data_source_file zl2489Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1170 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.85 _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 4673.36 4483.12 78.25 o 2 0 0 21215.30 19155.92 821.97 o 3 0 0 28757.06 26277.05 617.34 o 4 0 0 8897.92 8560.40 135.28 o 5 0 0 12147.04 11921.79 187.40 o 6 0 0 2506.77 2465.17 45.39 o 7 0 0 14120.53 13837.74 219.30 o 8 0 0 1976.81 1963.68 40.31 o 9 0 0 156.12 129.87 9.23 o 10 0 0 2816.36 2929.90 58.34 o 11 0 0 165.67 189.24 12.68 o 12 0 0 4272.37 4218.72 93.56 o 13 0 0 1053.43 1090.06 35.97 o 14 0 0 2031.76 2029.47 55.61 o 15 0 0 1119.76 1223.22 41.50 o 16 0 0 550.90 527.29 27.65 o 17 0 0 1422.52 1510.78 50.63 o 1 1 0 3215.68 3340.94 39.80 o 2 1 0 7185.61 7294.88 100.18 o 3 1 0 15758.35 15262.42 169.94 o 4 1 0 25366.44 23987.65 274.81 o 5 1 0 6.14 11.89 2.00 o 6 1 0 19848.03 19096.35 221.77 o 7 1 0 4678.44 4833.02 61.94 o 8 1 0 13589.26 13409.52 159.72 o 9 1 0 3765.03 3850.04 53.03 o 10 1 0 4484.92 4384.37 60.25 o 11 1 0 2595.67 2537.77 40.01 o 12 1 0 615.62 570.30 19.91 o 13 1 0 2659.12 2632.47 43.31 o 14 1 0 84.51 64.54 7.76 o 15 1 0 1037.28 1049.28 26.91 o 16 1 0 544.04 563.02 32.53 o 17 1 0 9.60 -0.35 6.61 o 0 2 0 4543.50 4919.20 159.13 o 1 2 0 2464.95 2597.99 34.27 o 2 2 0 11928.31 11646.58 134.80 o 3 2 0 2612.03 2711.59 46.86 o 4 2 0 918.92 972.18 28.89 o 5 2 0 1436.82 1414.24 21.23 o 6 2 0 722.51 757.40 15.05 o 7 2 0 2195.89 2203.16 32.16 o 8 2 0 1.67 2.85 2.48 o 9 2 0 297.51 310.39 10.22 o 10 2 0 2265.35 2365.29 37.21 o 11 2 0 344.96 315.97 11.59 o 12 2 0 1027.60 993.72 22.16 o 13 2 0 233.45 241.69 11.39 o 14 2 0 353.31 327.99 16.75 o 15 2 0 676.07 671.08 20.81 o 16 2 0 53.31 46.47 8.03 o 17 2 0 40.32 30.90 9.31 o 1 3 0 54.57 36.08 2.89 o 2 3 0 144.76 165.49 5.17 o 3 3 0 479.72 529.51 13.72 o 4 3 0 127.53 119.69 6.37 o 5 3 0 0.01 0.54 1.64 o 6 3 0 207.18 201.00 5.66 o 7 3 0 209.37 209.67 8.17 o 8 3 0 393.51 409.23 9.87 o 9 3 0 19.50 30.75 3.73 o 10 3 0 100.89 112.79 7.13 o 11 3 0 341.58 382.64 12.66 o 12 3 0 4.50 8.91 4.46 o 13 3 0 93.42 90.93 7.81 o 14 3 0 148.63 169.72 12.41 o 15 3 0 2.07 -5.63 5.63 o 16 3 0 0.30 -1.15 6.34 o 17 3 0 1.89 9.67 7.65 o 0 4 0 19799.89 19981.55 360.73 o 1 4 0 2088.22 2181.84 38.30 o 2 4 0 14760.49 15001.50 208.26 o 3 4 0 2842.14 2996.42 38.49 o 4 4 0 2192.14 2109.35 40.82 o 5 4 0 3242.54 3333.59 48.27 o 6 4 0 664.95 683.95 15.05 o 7 4 0 4141.79 4208.50 61.38 o 8 4 0 726.96 786.91 18.27 o 9 4 0 196.05 196.31 15.24 o 10 4 0 1183.16 1220.51 26.21 o 11 4 0 145.84 144.28 9.34 o 12 4 0 1056.97 1141.08 27.06 o 13 4 0 24.10 17.91 6.10 o 14 4 0 539.60 587.12 21.41 o 15 4 0 527.09 586.20 22.46 o 16 4 0 4.02 13.31 8.07 o 17 4 0 350.76 416.23 23.75 o 1 5 0 8911.45 8927.25 131.21 o 2 5 0 7613.35 8082.79 115.25 o 3 5 0 5025.97 5033.29 102.84 o 4 5 0 13437.44 13157.24 155.08 o 5 5 0 88.16 91.53 6.47 o 6 5 0 6400.69 5929.45 75.55 o 7 5 0 204.82 186.58 18.38 o 8 5 0 6181.62 6292.54 88.69 o 9 5 0 4343.65 4296.58 65.05 o 10 5 0 3162.87 3206.69 52.56 o 11 5 0 796.22 858.20 36.12 o 12 5 0 544.21 538.14 20.39 o 13 5 0 1273.84 1284.42 34.40 o 14 5 0 42.10 28.63 8.63 o 15 5 0 1143.21 1170.69 51.20 o 16 5 0 570.39 641.08 29.43 o 0 6 0 37664.74 36450.19 906.27 o 1 6 0 3063.71 3139.04 72.66 o 2 6 0 10204.80 10065.35 143.25 o 3 6 0 6798.45 6793.23 100.30 o 4 6 0 5797.71 5890.71 90.15 o 5 6 0 6674.93 6518.46 80.82 o 6 6 0 15.17 24.24 4.93 o 7 6 0 6694.04 6680.98 92.78 o 8 6 0 909.70 902.08 22.99 o 9 6 0 229.36 255.39 12.50 o 10 6 0 2446.42 2470.05 48.62 o 11 6 0 413.42 394.03 16.84 o 12 6 0 1879.58 1851.52 42.21 o 13 6 0 313.27 336.87 17.29 o 14 6 0 1363.04 1381.99 39.56 o 15 6 0 366.74 417.65 22.00 o 16 6 0 658.12 677.18 28.95 o 1 7 0 3890.31 3920.76 70.16 o 2 7 0 1775.19 1751.81 41.79 o 3 7 0 4528.55 4976.98 76.42 o 4 7 0 7269.40 7311.23 109.87 o 5 7 0 142.25 139.10 12.36 o 6 7 0 9024.35 9295.09 159.31 o 7 7 0 436.58 466.44 21.91 o 8 7 0 4520.41 4538.45 75.30 o 9 7 0 564.79 612.37 19.18 o 10 7 0 2301.29 2328.22 63.99 o 11 7 0 2851.99 2863.06 55.91 o 12 7 0 178.12 174.54 12.66 o 13 7 0 835.12 825.40 27.01 o 14 7 0 2.02 8.39 8.41 o 15 7 0 206.74 198.47 17.82 o 0 8 0 6492.09 6686.03 295.60 o 1 8 0 25.53 17.21 12.82 o 2 8 0 2586.64 2471.04 59.49 o 3 8 0 597.28 694.87 37.18 o 4 8 0 1519.27 1550.51 46.00 o 5 8 0 491.31 502.67 29.27 o 6 8 0 596.42 621.18 28.43 o 7 8 0 385.27 392.17 24.27 o 8 8 0 170.76 211.62 18.82 o 9 8 0 132.29 105.45 22.03 o 10 8 0 151.72 150.41 10.83 o 11 8 0 3.08 0.96 9.13 o 12 8 0 252.84 220.54 14.73 o 13 8 0 164.44 179.58 14.29 o 14 8 0 459.40 439.78 23.36 o 15 8 0 255.17 213.40 27.61 o 1 9 0 46.79 19.07 15.00 o 2 9 0 1.09 -4.83 9.96 o 3 9 0 116.44 109.15 25.98 o 4 9 0 550.78 494.03 48.72 o 5 9 0 778.13 679.81 56.61 o 6 9 0 4.45 -21.55 21.55 o 7 9 0 126.97 90.84 24.86 o 8 9 0 20.21 29.58 16.85 o 9 9 0 55.32 57.48 17.19 o 10 9 0 1.08 -2.88 9.44 o 11 9 0 2.57 15.41 14.44 o 12 9 0 51.00 39.04 14.09 o 13 9 0 7.57 4.86 12.39 o 14 9 0 243.32 212.04 26.98 o 0 10 0 4004.63 3715.13 208.85 o 1 10 0 616.58 579.59 54.47 o 2 10 0 1399.93 1383.76 81.43 o 3 10 0 991.74 884.92 65.68 o 4 10 0 63.28 39.93 21.27 o 5 10 0 1054.65 1015.04 108.57 o 6 10 0 9.65 -13.59 13.59 o 7 10 0 1481.99 1541.68 159.68 o 8 10 0 474.69 516.60 92.82 o 9 10 0 319.20 330.96 80.12 o 10 10 0 331.05 384.00 81.22 o 11 10 0 8.83 25.97 37.57 o 12 10 0 249.23 240.35 70.72 o 13 10 0 1.45 7.20 17.19 o 1 11 0 3393.58 3239.52 141.43 o 2 11 0 834.30 933.80 73.47 o 3 11 0 1473.57 1203.29 82.75 o 4 11 0 5950.51 5500.63 206.70 o 5 11 0 78.49 79.75 28.92 o 6 11 0 3114.53 3063.09 222.11 o 7 11 0 157.81 172.53 39.29 o 8 11 0 1506.37 1433.61 224.88 o 9 11 0 861.32 895.14 79.29 o 10 11 0 874.01 808.12 73.74 o 11 11 0 689.92 675.18 108.85 o 0 12 0 5960.58 5777.69 307.75 o 1 12 0 312.23 297.45 49.15 o 2 12 0 4885.08 4905.26 270.73 o 3 12 0 1602.65 1734.36 140.89 o 4 12 0 2958.24 2807.82 139.50 o 5 12 0 1343.32 1401.54 95.27 o 6 12 0 38.05 34.54 36.47 o 7 12 0 1396.08 1293.47 93.44 o 8 12 0 213.32 225.41 66.30 o 9 12 0 344.91 299.03 52.66 o 10 12 0 586.62 596.68 68.56 o 1 13 0 1182.96 1135.71 92.00 o 2 13 0 547.26 516.01 65.04 o 3 13 0 122.89 193.99 51.66 o 4 13 0 2493.11 2229.18 127.75 o 5 13 0 18.52 -2.78 20.85 o 6 13 0 1934.37 1881.18 117.66 o 7 13 0 185.89 216.03 48.96 o 8 13 0 1306.74 1437.80 104.33 o 0 14 0 551.41 559.15 102.22 o 1 14 0 5.43 23.01 25.41 o 2 14 0 426.91 369.08 66.85 o 3 14 0 50.00 40.57 28.62 o 4 14 0 530.51 643.79 76.34 o 5 14 0 78.94 76.13 43.65 o 6 14 0 11.22 16.78 26.78 o -18 1 1 153.55 147.19 13.84 o -17 1 1 145.76 200.57 18.40 o -16 1 1 365.82 325.43 14.72 o -15 1 1 260.78 270.44 13.67 o -14 1 1 848.00 801.99 21.43 o -13 1 1 72.87 89.75 7.83 o -12 1 1 2683.87 2716.71 42.07 o -11 1 1 285.09 304.61 10.67 o -10 1 1 1904.25 1801.01 29.28 o -9 1 1 4860.96 5089.12 66.21 o -8 1 1 560.10 628.20 18.37 o -7 1 1 18.92 46.78 5.23 o -6 1 1 1543.59 1810.60 25.23 o -5 1 1 2480.40 2599.49 33.94 o -4 1 1 18773.03 19533.61 268.69 o -3 1 1 3437.71 3907.05 57.44 o -2 1 1 7168.67 7638.14 116.30 o -1 1 1 6157.78 6478.28 83.20 o 0 1 1 72.83 91.83 3.61 o 1 1 1 1351.15 1364.80 22.94 o 2 1 1 13863.31 13855.04 159.24 o 3 1 1 12992.98 12504.52 145.29 o 4 1 1 640.34 630.71 11.03 o 5 1 1 2189.39 1940.01 26.52 o 6 1 1 871.24 877.23 15.32 o 7 1 1 3001.31 2916.78 40.87 o 8 1 1 500.22 556.55 13.42 o 9 1 1 1038.13 1092.09 21.27 o 10 1 1 1205.37 1214.70 23.76 o 11 1 1 38.21 43.29 6.23 o 12 1 1 256.89 263.19 11.52 o 13 1 1 375.27 406.89 15.01 o 14 1 1 57.14 52.72 7.65 o 15 1 1 207.44 213.72 13.37 o 16 1 1 0.48 13.65 6.88 o 17 1 1 184.22 201.32 14.35 o -18 2 1 312.72 350.80 19.52 o -17 2 1 2.62 2.09 7.23 o -16 2 1 100.33 124.25 11.84 o -15 2 1 367.74 358.48 17.13 o -14 2 1 193.35 244.37 13.73 o -13 2 1 1186.53 1203.61 26.48 o -12 2 1 1128.81 1154.81 23.15 o -11 2 1 724.91 774.44 17.41 o -10 2 1 4706.76 4673.74 57.72 o -9 2 1 337.79 329.45 9.57 o -8 2 1 12844.22 12578.27 139.25 o -7 2 1 16.20 13.17 3.12 o -6 2 1 25365.16 24517.39 364.38 o -5 2 1 4501.30 4447.41 75.77 o -4 2 1 15929.30 16102.46 252.70 o -3 2 1 12059.16 12212.89 273.47 o -2 2 1 6185.47 6724.32 98.25 o -1 2 1 30656.22 28959.10 395.82 o 0 2 1 12088.62 12581.30 174.55 o 1 2 1 1045.20 1025.86 18.85 o 2 2 1 7250.41 7344.96 81.13 o 3 2 1 1813.23 1871.82 25.71 o 4 2 1 9578.29 9510.65 113.16 o 5 2 1 8.35 5.65 1.84 o 6 2 1 12891.79 12590.90 149.73 o 7 2 1 6280.76 6046.33 76.93 o 8 2 1 3033.99 3066.95 43.98 o 9 2 1 10883.53 10793.42 133.07 o 10 2 1 332.77 332.43 11.65 o 11 2 1 7548.98 7399.82 97.23 o 12 2 1 140.14 125.77 9.66 o 13 2 1 2106.75 2035.51 54.29 o 14 2 1 483.27 519.73 17.68 o 15 2 1 499.93 507.76 18.99 o 16 2 1 187.40 220.58 14.15 o 17 2 1 84.51 74.33 10.56 o -17 3 1 793.81 858.69 38.06 o -16 3 1 1673.39 1642.49 45.72 o -15 3 1 48.32 54.99 11.40 o -14 3 1 3955.03 3771.73 67.98 o -13 3 1 32.30 61.51 8.28 o -12 3 1 6124.35 6239.51 91.18 o -11 3 1 1537.65 1602.88 31.39 o -10 3 1 8242.24 8170.39 112.29 o -9 3 1 4894.68 4990.52 72.10 o -8 3 1 1108.45 1180.28 23.11 o -7 3 1 8238.78 8290.15 121.62 o -6 3 1 964.70 1129.93 20.64 o -5 3 1 9517.70 9467.71 136.63 o -4 3 1 10348.98 10609.58 150.96 o -3 3 1 190.05 191.99 8.73 o -2 3 1 21301.51 21445.71 303.87 o -1 3 1 1808.96 1914.37 30.94 o 0 3 1 19971.04 19891.03 272.66 o 1 3 1 21561.19 21859.51 271.84 o 2 3 1 44078.89 40298.59 667.55 o 3 3 1 20699.41 19894.47 201.13 o 4 3 1 2400.18 2441.41 30.85 o 5 3 1 20161.88 19076.22 206.92 o 6 3 1 8.65 12.15 2.62 o 7 3 1 10705.39 10654.78 129.39 o 8 3 1 725.38 709.65 20.90 o 9 3 1 7125.27 7142.87 92.00 o 10 3 1 1833.23 1842.94 31.90 o 11 3 1 746.55 777.07 19.14 o 12 3 1 1487.03 1550.11 30.39 o 13 3 1 179.52 192.63 11.05 o 14 3 1 163.43 162.79 13.06 o 15 3 1 685.17 719.37 22.41 o 16 3 1 290.25 231.81 17.17 o -17 4 1 0.71 -2.78 8.02 o -16 4 1 341.81 385.08 21.66 o -15 4 1 5.33 -2.72 6.93 o -14 4 1 956.91 1017.55 40.91 o -13 4 1 1944.12 1918.76 50.88 o -12 4 1 510.07 509.91 19.37 o -11 4 1 2515.27 2547.16 49.90 o -10 4 1 1451.20 1513.40 29.74 o -9 4 1 17.39 29.47 8.77 o -8 4 1 10746.40 10894.52 144.19 o -7 4 1 21.59 14.87 3.33 o -6 4 1 18710.89 18678.51 237.01 o -5 4 1 9574.35 9960.15 143.97 o -4 4 1 11880.62 12269.55 174.16 o -3 4 1 9853.46 10170.93 134.84 o -2 4 1 3140.59 3212.73 60.35 o -1 4 1 22449.00 22394.52 358.95 o 0 4 1 120.96 136.74 7.58 o 1 4 1 19429.13 19561.16 244.38 o 2 4 1 108.19 88.38 7.12 o 3 4 1 3494.32 3787.50 48.16 o 4 4 1 10202.77 10321.59 107.16 o 5 4 1 350.58 458.22 8.72 o 6 4 1 10128.58 9984.10 112.45 o 7 4 1 3080.35 3093.32 43.89 o 8 4 1 2258.65 2184.83 34.21 o 9 4 1 5942.68 5885.88 78.06 o 10 4 1 2360.03 2350.24 38.25 o 11 4 1 5445.16 5306.48 73.66 o 12 4 1 259.71 294.72 12.34 o 13 4 1 3176.45 3146.55 50.68 o 14 4 1 992.26 1041.76 28.39 o 15 4 1 402.03 386.08 18.93 o 16 4 1 126.53 124.20 16.70 o -17 5 1 64.49 43.13 11.56 o -16 5 1 290.62 249.73 18.22 o -15 5 1 31.22 39.67 9.39 o -14 5 1 705.49 648.98 29.60 o -13 5 1 25.11 10.95 7.20 o -12 5 1 1426.93 1449.87 35.57 o -11 5 1 32.37 54.53 8.14 o -10 5 1 1455.47 1510.49 55.98 o -9 5 1 2756.16 2749.60 62.35 o -8 5 1 1094.64 1151.29 27.12 o -7 5 1 1808.50 1868.41 32.06 o -6 5 1 226.41 259.53 8.72 o -5 5 1 2419.79 2475.35 42.97 o -4 5 1 2647.84 3073.77 53.25 o -3 5 1 928.65 1039.83 19.58 o -2 5 1 3218.74 3434.35 45.56 o -1 5 1 581.64 616.12 12.39 o 0 5 1 1363.21 1306.08 35.81 o 1 5 1 871.52 777.84 23.00 o 2 5 1 5410.29 5737.29 84.76 o 3 5 1 2588.56 2440.71 40.94 o 4 5 1 444.40 436.20 12.67 o 5 5 1 5460.84 5543.98 86.05 o 6 5 1 306.19 345.93 9.30 o 7 5 1 4212.55 4167.44 61.60 o 8 5 1 757.42 757.20 15.48 o 9 5 1 840.96 838.99 20.44 o 10 5 1 966.85 964.19 23.27 o 11 5 1 10.45 17.67 5.64 o 12 5 1 385.73 369.28 15.95 o 13 5 1 81.59 94.96 14.03 o 14 5 1 182.77 188.40 12.83 o 15 5 1 356.40 360.44 18.47 o 16 5 1 21.78 32.55 8.93 o -16 6 1 61.88 18.84 11.16 o -15 6 1 34.31 35.75 9.40 o -14 6 1 10.86 9.89 7.56 o -13 6 1 526.84 563.56 23.29 o -12 6 1 63.79 58.08 8.70 o -11 6 1 6.75 -0.42 5.20 o -10 6 1 2.18 9.05 5.17 o -9 6 1 24.55 14.83 5.73 o -8 6 1 29.60 21.29 5.66 o -7 6 1 1089.29 1156.86 35.13 o -6 6 1 320.43 335.49 12.66 o -5 6 1 1.52 14.56 4.46 o -4 6 1 1.13 5.20 2.31 o -3 6 1 1002.72 1123.65 18.68 o -2 6 1 224.47 253.86 7.75 o -1 6 1 666.14 849.94 39.56 o 0 6 1 443.69 473.14 17.60 o 1 6 1 48.26 34.83 5.49 o 2 6 1 1150.41 1404.09 30.81 o 3 6 1 508.90 544.46 18.15 o 4 6 1 673.68 744.99 24.29 o 5 6 1 2.86 5.21 3.90 o 6 6 1 331.97 327.96 14.95 o 7 6 1 22.63 20.27 3.70 o 8 6 1 44.42 58.63 6.86 o 9 6 1 10.94 8.42 4.05 o 10 6 1 113.22 128.46 8.58 o 11 6 1 121.75 143.62 13.60 o 12 6 1 139.10 133.97 11.41 o 13 6 1 24.90 16.49 7.24 o 14 6 1 0.73 5.15 6.61 o 15 6 1 2.30 9.63 7.82 o -16 7 1 207.28 245.54 20.62 o -15 7 1 237.34 273.48 20.47 o -14 7 1 114.07 128.26 14.12 o -13 7 1 12.49 4.42 6.70 o -12 7 1 1811.52 1962.57 44.17 o -11 7 1 155.60 169.65 11.97 o -10 7 1 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