#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181102 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/82/2218297.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_2218297_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Iodo-2,7-dimethyl-3-phenylsulfonyl-1-benzofuran ; _journal_coeditor_code ZL2112 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o930 _journal_volume 64 _journal_year 2008 _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 90.320 _cell_angle_gamma 90.000 _cell_length_a 8.1165 _cell_length_b 14.0295 _cell_length_c 13.2470 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file zl2112Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08Q-S IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.96 _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 8638.88 9371.47 367.04 o 4 0 0 14478.70 15108.70 419.22 o 6 0 0 15846.23 16754.25 505.34 o 8 0 0 708.35 682.00 26.09 o 10 0 0 999.48 1042.50 54.40 o 1 1 0 0.66 19.42 3.38 o 2 1 0 8721.35 10117.99 229.28 o 3 1 0 1964.51 2021.01 47.39 o 4 1 0 2891.71 3191.63 64.65 o 5 1 0 362.83 397.97 10.70 o 6 1 0 1802.21 1913.64 41.00 o 7 1 0 1961.80 2059.56 44.66 o 8 1 0 1825.71 1895.43 42.20 o 9 1 0 45.32 47.76 7.46 o 10 1 0 1104.57 1193.37 60.44 o 0 2 0 1079.55 1142.56 43.95 o 1 2 0 44.74 95.43 10.40 o 2 2 0 63989.59 70799.75 1855.21 o 3 2 0 552.12 667.23 17.48 o 4 2 0 13697.62 14736.87 289.25 o 5 2 0 0.46 2.38 2.50 o 6 2 0 1179.44 1111.27 25.27 o 7 2 0 248.27 271.68 9.69 o 8 2 0 3626.01 3625.60 87.77 o 9 2 0 295.24 316.77 17.50 o 10 2 0 399.27 427.87 30.98 o 1 3 0 6549.40 6896.22 134.36 o 2 3 0 2014.48 2092.36 50.79 o 3 3 0 133.95 132.01 3.91 o 4 3 0 2471.18 2746.52 55.95 o 5 3 0 4707.34 4995.20 100.35 o 6 3 0 3705.00 3855.44 78.80 o 7 3 0 139.47 150.10 10.57 o 8 3 0 2255.54 2337.48 59.02 o 9 3 0 38.87 29.93 10.89 o 10 3 0 1192.05 1217.36 44.27 o 0 4 0 21720.07 20359.36 607.58 o 1 4 0 153.29 131.34 3.31 o 2 4 0 18488.56 20258.26 624.41 o 3 4 0 415.55 387.00 8.46 o 4 4 0 17123.37 18165.41 355.97 o 5 4 0 979.89 1076.90 24.00 o 6 4 0 8812.82 8655.46 219.72 o 7 4 0 118.55 132.22 7.89 o 8 4 0 622.55 607.86 25.16 o 9 4 0 433.24 496.23 23.02 o 10 4 0 98.50 109.31 21.62 o 1 5 0 6175.57 5769.02 101.08 o 2 5 0 208.68 293.27 8.34 o 3 5 0 12318.30 12488.07 311.35 o 4 5 0 699.30 723.60 16.97 o 5 5 0 585.44 579.26 16.97 o 6 5 0 3109.08 3133.75 75.35 o 7 5 0 668.85 675.74 26.30 o 8 5 0 1579.75 1459.30 49.19 o 9 5 0 1270.05 1248.82 57.47 o 0 6 0 1128.06 1094.19 26.61 o 1 6 0 360.60 266.01 6.17 o 2 6 0 5113.69 5066.33 89.64 o 3 6 0 1620.42 1700.97 42.03 o 4 6 0 1749.09 1725.68 41.86 o 5 6 0 386.41 390.26 16.64 o 6 6 0 754.87 771.87 28.28 o 7 6 0 1266.58 1199.50 41.08 o 8 6 0 614.35 597.66 25.43 o 9 6 0 33.60 55.66 20.05 o 1 7 0 16733.80 16103.26 312.81 o 2 7 0 3244.15 3190.10 64.11 o 3 7 0 3966.14 3629.64 118.33 o 4 7 0 1048.39 1073.60 28.35 o 5 7 0 5341.21 5326.60 172.42 o 6 7 0 669.86 701.25 26.73 o 7 7 0 1114.98 1215.36 41.89 o 8 7 0 847.47 904.19 34.35 o 9 7 0 259.95 265.46 17.12 o 0 8 0 17048.03 17336.91 1053.86 o 1 8 0 31.37 64.61 3.19 o 2 8 0 1447.35 1473.05 31.33 o 3 8 0 810.55 764.90 21.25 o 4 8 0 982.53 1036.58 27.87 o 5 8 0 1105.55 1064.13 29.19 o 6 8 0 528.16 524.59 21.91 o 7 8 0 806.13 768.37 29.75 o 8 8 0 56.04 62.14 9.61 o 9 8 0 1678.81 1660.12 57.22 o 1 9 0 6182.84 5608.44 111.09 o 2 9 0 77.93 87.72 4.91 o 3 9 0 9573.96 9269.93 210.37 o 4 9 0 2381.39 2376.67 58.12 o 5 9 0 4916.36 4856.69 114.00 o 6 9 0 53.44 49.45 8.81 o 7 9 0 2935.15 2800.43 86.54 o 8 9 0 127.60 124.51 13.34 o 0 10 0 33.55 55.42 5.51 o 1 10 0 749.93 681.38 14.90 o 2 10 0 62.31 105.89 6.66 o 3 10 0 2.35 1.91 8.21 o 4 10 0 19.31 29.26 5.81 o 5 10 0 1164.90 1128.00 31.40 o 6 10 0 2.55 -5.09 5.80 o 7 10 0 1874.14 1830.90 60.28 o 8 10 0 0.70 2.21 8.46 o 1 11 0 8524.77 8007.56 165.37 o 2 11 0 33.18 38.62 5.38 o 3 11 0 6095.08 5862.61 171.56 o 4 11 0 254.42 243.52 11.02 o 5 11 0 2971.21 2941.18 119.29 o 6 11 0 603.98 560.65 19.59 o 7 11 0 2006.31 2076.30 67.47 o 8 11 0 30.84 21.96 9.54 o 0 12 0 1393.58 1234.01 57.89 o 1 12 0 478.90 491.64 16.41 o 2 12 0 717.75 729.42 21.50 o 3 12 0 1995.61 1918.41 48.62 o 4 12 0 164.47 157.12 9.44 o 5 12 0 1673.44 1564.41 69.26 o 6 12 0 32.75 29.67 6.88 o 7 12 0 189.22 174.90 13.79 o 1 13 0 5955.60 5913.14 166.59 o 2 13 0 208.13 216.90 10.73 o 3 13 0 3979.39 3922.83 93.78 o 4 13 0 124.92 128.45 9.56 o 5 13 0 2522.17 2586.88 65.38 o 6 13 0 45.20 65.29 18.54 o 7 13 0 364.24 420.56 21.67 o 0 14 0 185.05 180.29 19.34 o 1 14 0 1339.46 1325.53 55.89 o 2 14 0 1166.01 1124.89 39.89 o 3 14 0 142.72 171.72 12.96 o 4 14 0 490.62 516.78 18.65 o 5 14 0 244.40 237.30 15.54 o 6 14 0 18.52 25.01 7.87 o 1 15 0 3007.77 2995.09 90.53 o 2 15 0 302.02 335.64 18.35 o 3 15 0 1794.58 1780.92 58.88 o 4 15 0 364.41 387.68 19.90 o 5 15 0 866.41 898.71 28.35 o 0 16 0 480.60 466.84 32.28 o 1 16 0 131.91 193.20 14.64 o 2 16 0 173.44 194.18 15.22 o 3 16 0 337.11 337.55 19.41 o 4 16 0 248.25 260.06 21.34 o 1 17 0 876.25 851.37 34.23 o 2 17 0 286.77 317.70 19.37 o 3 17 0 663.88 683.67 29.80 o -9 0 1 505.15 528.87 38.18 o -7 0 1 2622.67 2659.81 79.54 o -5 0 1 5169.17 5161.96 146.31 o -3 0 1 13793.15 14897.36 412.43 o -1 0 1 28809.00 30140.31 834.52 o 1 0 1 38.83 42.41 3.87 o 3 0 1 26671.31 28836.21 1122.25 o 5 0 1 18364.88 18417.59 720.42 o 7 0 1 3503.04 3447.80 101.58 o 9 0 1 1751.02 1828.33 59.09 o -10 1 1 194.52 196.12 20.84 o -9 1 1 2833.13 2846.78 71.03 o -8 1 1 44.72 61.32 5.86 o -7 1 1 7182.97 7495.74 150.28 o -6 1 1 658.91 673.44 16.74 o -5 1 1 11656.26 12712.76 250.38 o -4 1 1 827.74 944.99 23.38 o -3 1 1 4967.93 5252.98 103.97 o -2 1 1 15441.36 17920.71 395.29 o -1 1 1 8997.07 9113.50 201.97 o 1 1 1 6706.61 7279.56 142.56 o 2 1 1 1093.11 1054.29 31.23 o 3 1 1 53.98 25.52 3.67 o 4 1 1 102.24 86.59 5.70 o 5 1 1 436.02 419.66 13.12 o 6 1 1 383.59 426.73 12.06 o 7 1 1 1049.65 1100.95 26.00 o 8 1 1 83.10 111.84 7.28 o 9 1 1 801.47 776.72 24.54 o 10 1 1 6.40 15.77 10.63 o -10 2 1 7.81 2.95 8.65 o -9 2 1 515.19 493.01 22.36 o -8 2 1 646.34 635.62 20.31 o -7 2 1 1.05 1.02 3.72 o -6 2 1 1174.41 1218.23 27.35 o -5 2 1 4279.22 4419.48 89.03 o -4 2 1 824.37 1098.01 30.82 o -3 2 1 6623.75 6391.54 146.24 o -2 2 1 31681.79 34453.95 757.41 o -1 2 1 5265.38 5566.93 109.10 o 0 2 1 2678.55 2409.52 61.29 o 1 2 1 45700.00 46112.23 1356.44 o 2 2 1 28.20 30.65 2.62 o 3 2 1 15805.89 17401.94 480.01 o 4 2 1 30.37 28.47 4.10 o 5 2 1 9035.84 9511.68 217.43 o 6 2 1 92.94 110.67 5.84 o 7 2 1 10580.03 10782.20 214.38 o 8 2 1 42.49 51.83 6.61 o 9 2 1 2479.60 2555.03 64.83 o 10 2 1 20.83 21.93 9.60 o -10 3 1 67.36 67.35 11.86 o -9 3 1 1647.93 1778.22 58.52 o -8 3 1 802.67 804.16 30.26 o -7 3 1 3196.76 3233.96 78.02 o -6 3 1 2832.91 2886.64 59.88 o -5 3 1 5232.43 5472.65 127.07 o -4 3 1 613.84 686.89 15.71 o -3 3 1 25489.18 28506.23 1222.54 o -2 3 1 20453.26 20826.89 499.28 o -1 3 1 10153.74 10783.06 190.18 o 0 3 1 4855.55 4519.03 163.69 o 1 3 1 855.78 911.59 18.86 o 2 3 1 2606.82 2740.93 62.74 o 3 3 1 3434.33 3447.13 92.19 o 4 3 1 4350.69 4319.67 122.06 o 5 3 1 1360.42 1543.26 38.68 o 6 3 1 591.51 572.58 19.98 o 7 3 1 8.39 12.72 4.69 o 8 3 1 76.88 119.94 8.72 o 9 3 1 143.15 156.85 13.73 o 10 3 1 816.62 820.85 33.24 o -10 4 1 1314.05 1332.16 47.83 o -9 4 1 4.83 7.82 7.79 o -8 4 1 712.82 714.28 28.02 o -7 4 1 1304.76 1323.13 43.88 o -6 4 1 1257.28 1305.62 33.91 o -5 4 1 65.06 43.82 5.28 o -4 4 1 13752.96 14832.16 314.67 o -3 4 1 6975.89 7413.89 169.79 o -2 4 1 545.38 540.79 12.08 o -1 4 1 28893.55 27639.08 534.96 o 0 4 1 5169.33 4841.22 115.41 o 1 4 1 19945.37 19237.64 882.76 o 2 4 1 4929.02 5383.62 105.96 o 3 4 1 13631.61 15420.09 344.11 o 4 4 1 9.55 6.93 2.78 o 5 4 1 8534.08 8369.07 199.59 o 6 4 1 289.04 297.92 11.04 o 7 4 1 649.94 668.04 20.61 o 8 4 1 77.41 96.41 10.53 o 9 4 1 1268.44 1268.73 44.93 o 10 4 1 47.10 52.65 17.13 o -9 5 1 1303.85 1261.26 44.90 o -8 5 1 5.65 -4.56 6.37 o -7 5 1 1836.99 1849.26 58.78 o -6 5 1 84.51 93.93 9.47 o -5 5 1 7019.14 7461.10 171.49 o -4 5 1 8886.22 9043.76 158.51 o -3 5 1 6354.89 6475.97 189.28 o -2 5 1 201.00 141.41 5.46 o -1 5 1 6698.77 6331.44 194.66 o 0 5 1 451.34 403.27 13.50 o 1 5 1 5752.06 5682.03 188.94 o 2 5 1 6860.96 6964.93 111.93 o 3 5 1 401.16 490.87 12.02 o 4 5 1 2536.86 2580.15 52.91 o 5 5 1 0.69 4.27 3.11 o 6 5 1 3992.26 4039.97 95.80 o 7 5 1 0.78 -6.07 10.20 o 8 5 1 3631.11 3692.84 111.19 o 9 5 1 234.90 263.64 25.67 o -9 6 1 13.51 9.52 8.73 o -8 6 1 2472.33 2571.82 80.36 o -7 6 1 16.58 16.15 6.90 o -6 6 1 5359.71 6002.62 172.52 o -5 6 1 1531.92 1546.78 75.34 o -4 6 1 3083.38 3096.70 62.83 o -3 6 1 3140.70 3251.41 80.67 o -2 6 1 2470.68 2296.11 58.04 o -1 6 1 3454.09 3309.24 65.71 o 0 6 1 5082.98 5169.71 98.67 o 1 6 1 17767.91 17533.72 648.73 o 2 6 1 1792.59 1820.95 37.12 o 3 6 1 6299.01 6650.29 275.00 o 4 6 1 1517.22 1615.32 34.46 o 5 6 1 3617.80 3621.31 85.69 o 6 6 1 10.99 11.75 6.06 o 7 6 1 4614.57 4417.67 130.01 o 8 6 1 10.00 16.44 7.81 o 9 6 1 1048.79 1025.37 38.71 o -9 7 1 1005.99 1012.00 38.60 o -8 7 1 12.76 24.79 8.17 o -7 7 1 3502.82 3274.16 98.94 o -6 7 1 3134.40 3063.01 102.55 o -5 7 1 1180.58 1189.74 31.60 o -4 7 1 2509.72 2529.69 60.74 o -3 7 1 3608.15 3890.53 90.35 o -2 7 1 9777.65 9875.80 173.04 o -1 7 1 2711.93 2795.33 50.15 o 0 7 1 14277.79 13612.09 215.17 o 1 7 1 56.09 64.71 4.32 o 2 7 1 4662.05 4421.41 78.51 o 3 7 1 3322.33 3333.41 67.31 o 4 7 1 10433.03 10650.57 208.79 o 5 7 1 212.55 245.74 12.71 o 6 7 1 4315.65 4367.66 127.84 o 7 7 1 278.71 249.53 14.15 o 8 7 1 1073.16 1043.32 38.26 o 9 7 1 77.01 77.42 11.89 o -9 8 1 235.55 231.10 16.75 o -8 8 1 1085.33 1061.10 39.26 o -7 8 1 88.12 114.18 11.49 o -6 8 1 2139.71 1991.07 62.74 o -5 8 1 1143.49 1152.20 31.09 o -4 8 1 6834.46 6605.87 151.68 o -3 8 1 765.59 768.63 21.31 o -2 8 1 3332.28 3281.72 66.11 o -1 8 1 7255.96 7653.06 141.80 o 0 8 1 3369.06 3120.46 51.13 o 1 8 1 136.22 108.36 4.13 o 2 8 1 1038.13 1051.67 23.34 o 3 8 1 3286.55 3260.10 59.30 o 4 8 1 57.30 69.79 5.82 o 5 8 1 2441.29 2504.91 84.07 o 6 8 1 18.66 14.75 6.49 o 7 8 1 665.62 629.91 68.29 o 8 8 1 138.23 137.35 12.48 o 9 8 1 147.18 153.23 14.97 o -8 9 1 322.38 323.53 18.31 o -7 9 1 292.57 262.88 15.58 o -6 9 1 101.24 130.94 11.77 o -5 9 1 3447.75 3288.53 79.20 o -4 9 1 698.66 709.10 20.92 o -3 9 1 87.78 93.63 6.35 o -2 9 1 3527.22 3333.65 96.99 o -1 9 1 501.41 560.45 14.85 o 0 9 1 8819.38 8382.74 264.02 o 1 9 1 2675.85 2562.73 52.47 o 2 9 1 13211.86 12820.40 431.10 o 3 9 1 359.30 336.71 11.88 o 4 9 1 4334.02 4136.77 97.30 o 5 9 1 203.85 213.03 15.53 o 6 9 1 3662.66 3578.57 86.32 o 7 9 1 197.05 186.52 13.27 o 8 9 1 2124.81 2203.12 71.35 o -8 10 1 2278.48 2170.80 70.77 o -7 10 1 66.92 62.86 10.01 o -6 10 1 1908.36 1818.47 71.91 o -5 10 1 98.59 95.30 7.96 o -4 10 1 703.13 677.12 20.48 o -3 10 1 907.03 912.57 43.97 o -2 10 1 11410.22 11385.80 296.78 o -1 10 1 161.80 183.11 7.05 o 0 10 1 803.51 807.47 16.99 o 1 10 1 629.01 711.45 15.46 o 2 10 1 732.64 782.19 30.42 o 3 10 1 1583.91 1571.72 40.00 o 4 10 1 58.26 92.51 7.44 o 5 10 1 344.73 329.14 13.24 o 6 10 1 109.90 118.98 9.24 o 7 10 1 121.34 85.01 11.30 o 8 10 1 5.49 7.56 8.55 o -8 11 1 54.79 94.34 12.63 o -7 11 1 135.21 121.02 12.70 o -6 11 1 520.54 545.57 19.15 o -5 11 1 233.29 236.45 11.30 o -4 11 1 2494.28 2489.98 61.60 o -3 11 1 1886.86 1866.88 69.89 o -2 11 1 4988.16 4467.40 176.26 o -1 11 1 23.41 26.82 3.94 o 0 11 1 7461.01 7319.48 166.05 o 1 11 1 47.93 53.72 4.09 o 2 11 1 7167.52 6951.74 159.47 o 3 11 1 361.02 350.17 12.93 o 4 11 1 6417.21 6020.16 139.75 o 5 11 1 1152.31 1106.27 47.11 o 6 11 1 2535.01 2572.15 64.91 o 7 11 1 22.15 1.76 15.09 o 8 11 1 905.68 890.52 35.35 o -7 12 1 13.76 3.17 8.78 o -6 12 1 3214.92 3073.49 76.48 o -5 12 1 62.57 81.41 12.01 o -4 12 1 3563.14 3305.55 80.17 o -3 12 1 501.76 482.08 18.33 o -2 12 1 113.60 134.47 12.33 o -1 12 1 44.48 71.72 6.78 o 0 12 1 3215.04 3155.86 75.32 o 1 12 1 234.42 215.07 12.76 o 2 12 1 284.25 317.11 12.03 o 3 12 1 295.73 274.95 12.85 o 4 12 1 17.90 35.99 8.63 o 5 12 1 51.88 58.74 7.58 o 6 12 1 3.12 2.99 5.84 o 7 12 1 58.16 84.27 11.76 o -7 13 1 175.78 248.43 17.16 o -6 13 1 252.53 251.88 13.26 o -5 13 1 44.08 37.51 7.58 o -4 13 1 817.09 945.40 28.01 o -3 13 1 170.53 165.66 9.77 o -2 13 1 2529.42 2436.58 60.60 o -1 13 1 23.16 45.63 6.48 o 0 13 1 1781.48 1733.46 55.28 o 1 13 1 400.72 369.27 18.19 o 2 13 1 3025.14 2932.49 87.69 o 3 13 1 632.40 605.15 19.71 o 4 13 1 3511.09 3505.03 91.84 o 5 13 1 60.60 81.35 11.27 o 6 13 1 1980.03 1978.90 66.13 o 7 13 1 39.33 30.30 9.39 o -6 14 1 493.73 466.34 18.53 o -5 14 1 153.78 176.70 11.41 o -4 14 1 2266.52 2279.75 58.32 o -3 14 1 291.82 285.48 16.13 o -2 14 1 1500.68 1439.20 39.19 o -1 14 1 98.45 93.70 10.57 o 0 14 1 180.17 194.71 13.34 o 1 14 1 544.74 500.59 26.88 o 2 14 1 818.72 872.65 33.07 o 3 14 1 637.98 588.82 35.98 o 4 14 1 113.92 161.09 10.42 o 5 14 1 52.69 81.55 8.89 o 6 14 1 142.29 138.11 11.62 o -5 15 1 510.14 530.26 20.02 o -4 15 1 1028.09 987.31 36.76 o -3 15 1 74.68 82.82 11.01 o -2 15 1 609.49 645.68 50.86 o -1 15 1 614.87 596.23 25.88 o 0 15 1 2608.48 2545.97 78.62 o 1 15 1 159.12 190.48 14.19 o 2 15 1 2156.21 2076.79 66.18 o 3 15 1 220.39 244.24 26.92 o 4 15 1 1112.48 1081.78 56.86 o 5 15 1 5.10 21.20 11.12 o -4 16 1 493.35 504.42 24.84 o -3 16 1 48.31 62.90 13.22 o -2 16 1 1157.10 1121.35 41.14 o -1 16 1 1175.99 1153.12 41.73 o 0 16 1 1273.47 1252.37 44.45 o 1 16 1 741.88 814.51 32.47 o 2 16 1 3.71 -7.79 8.32 o 3 16 1 151.86 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