#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:13:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223171.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_2223171_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(3-Ethylsulfanyl-5-phenyl-1-benzofuran-2-yl)acetic acid ; _journal_coeditor_code NK2002 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2212 _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 93.021 _cell_angle_gamma 90.000 _cell_length_a 12.4250 _cell_length_b 11.7823 _cell_length_c 21.2426 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file nk2002Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZC IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 496.03 _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 0 117.84 195.85 12.76 o 4 0 0 30465.98 27358.71 439.40 o 6 0 0 12822.40 12933.39 314.86 o 8 0 0 24.58 23.20 8.07 o 10 0 0 75.07 76.30 16.60 o 12 0 0 16.70 49.21 23.62 o 14 0 0 474.69 436.96 52.16 o 16 0 0 90.61 168.29 49.70 o 1 1 0 11640.47 10807.60 296.44 o 2 1 0 13782.68 12636.65 144.11 o 3 1 0 4188.86 4219.11 88.51 o 4 1 0 4258.99 4133.65 82.19 o 5 1 0 3928.21 3921.61 105.18 o 6 1 0 152.22 196.51 7.82 o 7 1 0 788.01 865.08 29.41 o 8 1 0 4608.65 4391.96 87.84 o 9 1 0 2361.43 2345.75 69.78 o 10 1 0 1429.15 1435.43 47.59 o 11 1 0 759.75 692.32 33.92 o 12 1 0 160.35 197.69 27.13 o 13 1 0 89.91 80.83 37.64 o 14 1 0 116.43 135.02 29.22 o 15 1 0 376.68 476.73 47.98 o 16 1 0 26.85 9.97 30.75 o 0 2 0 76063.20 58429.15 276.05 o 1 2 0 9621.35 9371.19 43.01 o 2 2 0 4282.91 4349.82 59.88 o 3 2 0 478.80 534.68 8.69 o 4 2 0 4235.83 4465.13 105.74 o 5 2 0 715.15 727.00 16.91 o 6 2 0 2200.48 1994.61 60.11 o 7 2 0 2491.02 2482.10 64.81 o 8 2 0 232.40 221.13 9.72 o 9 2 0 1080.34 1105.23 30.75 o 10 2 0 531.47 512.23 22.44 o 11 2 0 4.04 6.58 15.65 o 12 2 0 882.76 877.71 41.22 o 13 2 0 292.16 333.95 33.23 o 14 2 0 4.11 -28.05 28.05 o 15 2 0 69.40 23.23 26.76 o 1 3 0 3898.75 3746.20 29.28 o 2 3 0 37196.98 33677.70 336.72 o 3 3 0 1263.22 1238.92 14.57 o 4 3 0 5385.06 5628.76 98.02 o 5 3 0 9603.35 10189.74 231.72 o 6 3 0 618.72 684.04 27.11 o 7 3 0 35.22 44.33 5.91 o 8 3 0 0.32 -2.54 6.46 o 9 3 0 691.47 678.36 28.61 o 10 3 0 601.30 613.23 23.51 o 11 3 0 0.06 8.06 13.11 o 12 3 0 1454.60 1376.43 59.54 o 13 3 0 119.75 92.86 26.08 o 14 3 0 636.77 597.16 40.86 o 15 3 0 188.69 236.48 36.45 o 0 4 0 50601.09 47202.62 229.80 o 1 4 0 3055.63 3401.95 40.00 o 2 4 0 543.42 555.94 13.32 o 3 4 0 204.16 252.46 8.88 o 4 4 0 2361.75 2291.15 60.44 o 5 4 0 513.65 576.82 17.95 o 6 4 0 598.49 479.75 12.55 o 7 4 0 74.08 90.54 10.87 o 8 4 0 21.69 18.50 7.31 o 9 4 0 45.31 44.24 9.69 o 10 4 0 50.48 37.43 9.89 o 11 4 0 488.19 474.81 40.72 o 12 4 0 3.65 -17.65 17.65 o 13 4 0 869.89 835.74 44.28 o 14 4 0 24.16 -16.30 22.54 o 15 4 0 200.44 184.60 34.61 o 1 5 0 1263.93 1313.02 48.22 o 2 5 0 578.51 685.24 21.50 o 3 5 0 6595.27 7095.19 73.05 o 4 5 0 6.50 20.14 5.71 o 5 5 0 5157.87 5761.76 83.38 o 6 5 0 17.30 2.91 7.32 o 7 5 0 196.79 212.34 13.94 o 8 5 0 1133.22 1086.83 55.90 o 9 5 0 45.04 49.26 13.78 o 10 5 0 160.54 154.97 15.99 o 11 5 0 123.75 128.15 18.88 o 12 5 0 584.23 517.12 28.61 o 13 5 0 39.87 35.73 42.07 o 14 5 0 448.06 456.25 40.52 o 15 5 0 129.31 93.49 42.81 o 0 6 0 4057.15 4207.18 78.24 o 1 6 0 1575.31 1747.82 36.49 o 2 6 0 0.13 -0.68 16.98 o 3 6 0 1379.33 1410.14 35.11 o 4 6 0 2018.36 2379.31 51.71 o 5 6 0 33.94 20.01 7.46 o 6 6 0 4426.03 4458.61 405.22 o 7 6 0 694.50 642.29 53.64 o 8 6 0 440.52 371.01 24.53 o 9 6 0 9.49 19.52 12.97 o 10 6 0 129.05 145.40 16.10 o 11 6 0 2.39 15.27 14.84 o 12 6 0 419.87 429.34 29.56 o 13 6 0 122.32 99.77 28.43 o 14 6 0 6.48 -25.43 25.43 o 1 7 0 1405.84 1370.92 35.25 o 2 7 0 2898.79 2792.63 49.18 o 3 7 0 613.87 725.68 26.94 o 4 7 0 2442.88 2346.39 37.91 o 5 7 0 1756.68 1850.16 47.10 o 6 7 0 14.80 2.86 11.47 o 7 7 0 107.00 115.97 28.05 o 8 7 0 1532.62 1399.88 136.30 o 9 7 0 449.39 444.18 46.75 o 10 7 0 445.02 389.06 30.79 o 11 7 0 2.26 -19.64 19.64 o 12 7 0 0.07 -20.87 20.87 o 13 7 0 4.51 -21.51 25.65 o 14 7 0 122.49 218.97 55.11 o 0 8 0 194.76 218.97 26.08 o 1 8 0 1114.25 1196.66 35.98 o 2 8 0 11.37 -7.58 10.86 o 3 8 0 147.84 171.83 18.35 o 4 8 0 180.48 187.27 17.81 o 5 8 0 92.42 74.33 40.10 o 6 8 0 1208.12 1171.11 87.83 o 7 8 0 576.75 599.99 32.88 o 8 8 0 12.22 21.78 16.15 o 9 8 0 223.97 195.68 26.60 o 10 8 0 12.16 6.92 25.10 o 11 8 0 163.96 157.12 28.67 o 12 8 0 29.09 19.18 24.70 o 13 8 0 310.03 375.33 43.49 o 1 9 0 68.26 60.90 17.01 o 2 9 0 762.07 796.29 32.46 o 3 9 0 10.51 -6.66 17.71 o 4 9 0 601.58 609.54 32.53 o 5 9 0 279.14 292.92 26.58 o 6 9 0 79.77 64.41 19.69 o 7 9 0 167.33 209.47 27.27 o 8 9 0 96.40 73.84 22.14 o 9 9 0 99.88 121.76 24.51 o 10 9 0 5.70 -25.19 37.64 o 11 9 0 27.80 49.70 36.91 o 12 9 0 0.20 -27.80 27.80 o 13 9 0 1.47 -38.38 38.38 o 0 10 0 269.00 301.64 34.94 o 1 10 0 272.35 281.92 24.94 o 2 10 0 141.26 137.42 21.56 o 3 10 0 149.66 147.89 17.79 o 4 10 0 235.16 247.19 36.41 o 5 10 0 28.20 -14.33 16.53 o 6 10 0 660.01 623.61 46.25 o 7 10 0 0.04 -17.57 17.57 o 8 10 0 277.44 305.96 33.01 o 9 10 0 128.92 119.04 26.76 o 10 10 0 0.28 -43.06 43.06 o 11 10 0 18.17 101.37 44.78 o 12 10 0 76.15 -41.33 41.33 o 1 11 0 519.97 517.75 31.82 o 2 11 0 90.41 124.18 22.42 o 3 11 0 34.30 27.92 18.08 o 4 11 0 1226.40 1256.60 49.41 o 5 11 0 55.39 34.19 21.29 o 6 11 0 0.01 -18.77 19.55 o 7 11 0 15.65 28.97 23.33 o 8 11 0 388.45 408.70 49.21 o 9 11 0 82.00 48.94 32.23 o 10 11 0 391.52 446.65 98.41 o 11 11 0 0.94 -40.84 40.84 o 0 12 0 1766.11 1979.59 84.14 o 1 12 0 0.09 4.76 18.55 o 2 12 0 2.89 -15.67 18.20 o 3 12 0 169.53 148.12 26.76 o 4 12 0 2.40 -19.68 19.68 o 5 12 0 1.00 -26.57 26.57 o 6 12 0 447.03 497.85 41.14 o 7 12 0 302.12 345.28 38.31 o 8 12 0 79.79 -5.41 26.73 o 9 12 0 0.06 -27.43 27.43 o 1 13 0 17.73 -14.94 21.64 o 2 13 0 352.31 457.13 58.56 o 3 13 0 67.70 91.98 27.08 o 4 13 0 120.46 131.82 29.35 o 5 13 0 383.83 461.13 44.36 o 6 13 0 123.84 118.45 29.55 o 7 13 0 24.35 -2.14 46.50 o 8 13 0 84.54 43.30 45.27 o 0 14 0 153.11 277.03 52.65 o 1 14 0 304.19 277.53 53.64 o 2 14 0 874.59 888.75 50.09 o 3 14 0 0.67 -2.41 26.68 o 4 14 0 1.28 15.65 26.62 o 5 14 0 25.12 8.15 27.31 o 6 14 0 253.58 274.55 88.82 o 1 15 0 101.39 85.27 34.69 o 2 15 0 0.06 -10.33 42.32 o 3 15 0 4.57 -35.92 44.29 o -15 0 1 365.08 433.51 61.02 o -13 0 1 452.70 366.10 51.18 o -11 0 1 5.98 14.76 24.11 o -9 0 1 1320.33 1289.72 27.84 o -7 0 1 91.39 110.24 10.10 o -5 0 1 737.22 758.64 43.99 o -3 0 1 727.56 653.13 43.69 o -1 0 1 42.05 43.30 4.92 o 1 0 1 137.02 178.82 5.38 o 3 0 1 2611.74 2374.28 27.36 o 5 0 1 1131.21 1042.91 21.03 o 7 0 1 550.83 583.39 17.24 o 9 0 1 2391.76 2465.48 66.16 o 11 0 1 81.24 69.38 28.05 o 13 0 1 753.16 829.63 61.02 o 15 0 1 274.50 336.57 59.05 o -16 1 1 1.81 3.56 65.69 o -15 1 1 137.72 89.14 61.75 o -14 1 1 29.70 40.20 23.54 o -13 1 1 8.92 -5.16 19.60 o -12 1 1 216.43 262.34 28.85 o -11 1 1 2090.29 2077.41 56.36 o -10 1 1 17.89 5.37 8.98 o -9 1 1 87.81 91.16 9.39 o -8 1 1 248.03 238.87 9.37 o -7 1 1 130.65 114.82 7.26 o -6 1 1 7.28 -1.14 4.50 o -5 1 1 435.96 375.83 12.65 o -4 1 1 190.08 212.84 6.23 o -3 1 1 55.94 64.28 3.69 o -2 1 1 66.95 73.20 4.15 o -1 1 1 866.56 873.56 17.95 o 0 1 1 7.93 10.53 2.24 o 1 1 1 105.40 107.56 5.27 o 2 1 1 199.56 167.90 8.11 o 3 1 1 66.96 73.60 4.04 o 4 1 1 22.50 19.49 3.33 o 5 1 1 3355.77 3280.45 71.85 o 6 1 1 112.58 147.06 7.45 o 7 1 1 72.48 55.98 6.12 o 8 1 1 1.63 0.73 5.09 o 9 1 1 31.43 24.25 6.66 o 10 1 1 81.10 59.42 13.24 o 11 1 1 361.84 369.45 27.84 o 12 1 1 0.96 0.61 17.70 o 13 1 1 1535.72 1504.29 54.73 o 14 1 1 228.84 241.48 33.06 o 15 1 1 51.21 43.13 27.31 o 16 1 1 46.65 43.30 43.79 o -15 2 1 23.34 20.05 28.18 o -14 2 1 3.85 -17.30 32.23 o -13 2 1 108.38 87.34 22.62 o -12 2 1 13.64 7.57 18.78 o -11 2 1 8.71 -13.74 14.91 o -10 2 1 85.36 77.49 10.25 o -9 2 1 782.43 701.84 30.00 o -8 2 1 5.25 2.25 6.06 o -7 2 1 502.79 468.77 15.11 o -6 2 1 99.99 122.87 6.58 o -5 2 1 1074.90 1102.34 37.19 o -4 2 1 167.58 176.28 5.73 o -3 2 1 3446.23 3460.54 65.28 o -2 2 1 1284.06 1254.22 19.94 o -1 2 1 1106.17 1054.40 19.60 o 0 2 1 4039.30 4007.79 77.68 o 1 2 1 1001.88 1046.63 22.64 o 2 2 1 657.74 676.42 15.63 o 3 2 1 665.74 681.38 21.30 o 4 2 1 618.12 606.79 20.15 o 5 2 1 635.50 593.25 15.29 o 6 2 1 263.63 260.00 9.38 o 7 2 1 355.05 342.77 10.02 o 8 2 1 87.27 106.24 7.91 o 9 2 1 680.97 665.07 19.22 o 10 2 1 10.00 0.63 10.86 o 11 2 1 1669.99 1532.70 38.93 o 12 2 1 187.50 204.93 27.66 o 13 2 1 6.64 6.15 18.59 o 14 2 1 23.96 -18.17 21.16 o 15 2 1 159.53 171.32 35.43 o -15 3 1 95.57 44.13 29.39 o -14 3 1 0.47 -20.14 20.14 o -13 3 1 573.59 541.78 36.68 o -12 3 1 37.48 24.03 17.92 o -11 3 1 155.71 178.12 19.06 o -10 3 1 173.87 215.93 14.69 o -9 3 1 241.60 255.98 12.81 o -8 3 1 58.73 81.61 8.99 o -7 3 1 1.02 -3.50 4.79 o -6 3 1 8.44 5.12 4.53 o -5 3 1 1958.94 2025.05 43.32 o -4 3 1 1224.50 1204.08 14.32 o -3 3 1 96.56 136.10 5.14 o -2 3 1 8956.12 9048.22 163.26 o -1 3 1 28.24 35.17 6.02 o 0 3 1 1791.72 1815.58 21.11 o 1 3 1 791.26 785.83 26.57 o 2 3 1 33.60 37.88 6.98 o 3 3 1 104.84 111.22 6.74 o 4 3 1 1382.85 1482.26 35.41 o 5 3 1 295.10 240.67 8.86 o 6 3 1 400.26 453.40 14.69 o 7 3 1 1024.66 1029.12 37.70 o 8 3 1 38.84 31.69 7.60 o 9 3 1 2.61 -6.17 7.15 o 10 3 1 37.14 25.24 12.56 o 11 3 1 1196.99 1129.61 57.34 o 12 3 1 37.26 -3.61 18.70 o 13 3 1 58.86 28.11 22.20 o 14 3 1 143.49 216.83 36.17 o 15 3 1 11.72 5.89 26.27 o -15 4 1 583.63 695.50 61.75 o -14 4 1 75.68 63.64 28.34 o -13 4 1 457.87 453.56 35.60 o -12 4 1 0.71 -16.81 16.81 o -11 4 1 223.79 237.53 22.26 o -10 4 1 37.64 43.20 10.65 o -9 4 1 1293.10 1279.85 59.39 o -8 4 1 14.66 -3.20 7.24 o -7 4 1 15.39 6.03 7.05 o -6 4 1 113.25 117.20 7.50 o -5 4 1 51.35 96.50 5.81 o -4 4 1 56.54 58.70 5.20 o -3 4 1 20.00 18.41 5.64 o -2 4 1 138.75 125.05 8.37 o -1 4 1 153.99 185.47 11.34 o 0 4 1 582.90 618.84 14.96 o 1 4 1 3494.22 3604.49 33.75 o 2 4 1 412.19 392.67 23.13 o 3 4 1 2660.05 2711.13 83.58 o 4 4 1 177.46 156.46 9.71 o 5 4 1 354.35 471.77 13.20 o 6 4 1 474.43 484.73 19.24 o 7 4 1 594.39 593.98 26.87 o 8 4 1 217.05 227.52 11.66 o 9 4 1 212.53 225.99 13.28 o 10 4 1 11.63 5.08 11.70 o 11 4 1 166.01 154.85 19.75 o 12 4 1 130.80 133.98 19.76 o 13 4 1 166.36 209.99 42.07 o 14 4 1 9.06 -20.26 36.91 o 15 4 1 371.72 445.50 44.56 o -15 5 1 11.25 1.97 43.30 o -14 5 1 26.64 4.92 24.14 o -13 5 1 0.02 1.34 37.15 o -12 5 1 639.89 569.72 45.49 o -11 5 1 711.92 675.02 48.97 o -10 5 1 227.80 253.84 15.35 o -9 5 1 42.33 19.38 11.79 o -8 5 1 48.87 46.78 10.00 o -7 5 1 404.68 409.17 16.04 o -6 5 1 5.64 -7.94 8.20 o -5 5 1 1.40 -2.01 4.99 o -4 5 1 2124.23 2220.38 30.03 o -3 5 1 907.42 928.97 21.91 o -2 5 1 263.78 309.74 15.12 o -1 5 1 236.08 256.30 14.50 o 0 5 1 3015.06 3297.31 44.53 o 1 5 1 22.11 14.33 5.87 o 2 5 1 332.62 422.66 14.14 o 3 5 1 189.58 222.54 11.35 o 4 5 1 606.19 600.54 27.90 o 5 5 1 1456.91 1427.63 55.36 o 6 5 1 2159.89 2201.58 111.44 o 7 5 1 228.64 222.57 16.36 o 8 5 1 498.88 497.79 27.33 o 9 5 1 184.07 178.75 13.50 o 10 5 1 21.90 28.00 13.71 o 11 5 1 295.39 345.75 26.31 o 12 5 1 195.94 213.38 23.85 o 13 5 1 560.85 508.60 38.50 o 14 5 1 26.37 40.63 33.46 o 15 5 1 1.43 -35.43 40.35 o -14 6 1 8.45 66.92 42.81 o -13 6 1 1031.05 1124.94 51.91 o -12 6 1 0.21 -12.97 16.61 o -11 6 1 69.53 74.38 18.09 o -10 6 1 0.05 -9.53 10.92 o -9 6 1 548.33 487.86 31.61 o -8 6 1 653.95 690.80 54.53 o -7 6 1 347.18 356.37 23.83 o -6 6 1 830.30 765.27 31.29 o -5 6 1 108.59 149.59 12.35 o -4 6 1 352.34 384.38 16.03 o -3 6 1 460.48 437.23 17.58 o -2 6 1 4211.42 4404.07 55.52 o -1 6 1 879.23 888.77 27.08 o 0 6 1 6.19 2.55 9.38 o 1 6 1 1353.53 1413.18 39.37 o 2 6 1 905.51 963.10 22.07 o 3 6 1 800.90 935.15 22.68 o 4 6 1 378.72 332.64 12.66 o 5 6 1 1354.69 1390.04 42.91 o 6 6 1 856.82 902.28 70.12 o 7 6 1 13.80 23.31 12.86 o 8 6 1 2.93 -13.71 14.27 o 9 6 1 301.84 304.32 20.66 o 10 6 1 329.40 328.55 23.16 o 11 6 1 156.68 144.61 24.95 o 12 6 1 7.61 -7.04 18.08 o 13 6 1 16.50 -6.25 18.03 o 14 6 1 8.05 29.44 28.48 o -14 7 1 153.30 45.76 46.25 o -13 7 1 59.30 33.39 24.65 o -12 7 1 36.26 28.25 22.98 o -11 7 1 1122.71 993.33 152.05 o -10 7 1 167.24 179.91 25.88 o -9 7 1 350.59 330.99 26.79 o -8 7 1 982.68 925.61 66.18 o -7 7 1 0.26 -2.94 19.44 o -6 7 1 687.69 711.45 36.17 o -5 7 1 435.26 435.44 25.39 o -4 7 1 0.33 -8.04 8.04 o -3 7 1 301.20 314.47 15.63 o -2 7 1 288.32 319.74 23.87 o -1 7 1 1051.39 1197.51 32.97 o 0 7 1 1549.85 1764.87 57.08 o 1 7 1 142.52 198.82 17.44 o 2 7 1 1807.75 1916.51 48.71 o 3 7 1 52.84 46.95 9.28 o 4 7 1 95.29 130.44 13.14 o 5 7 1 936.87 990.33 41.48 o 6 7 1 220.48 219.38 21.73 o 7 7 1 53.51 24.50 15.48 o 8 7 1 424.56 408.36 79.72 o 9 7 1 143.56 96.87 29.52 o 10 7 1 1540.57 1377.35 195.10 o 11 7 1 200.21 194.09 43.79 o 12 7 1 57.95 8.86 24.35 o 13 7 1 54.89 112.39 43.79 o -13 8 1 82.02 140.38 31.61 o -12 8 1 300.34 345.37 67.91 o -11 8 1 277.34 185.51 44.78 o -10 8 1 34.44 8.01 19.86 o -9 8 1 35.07 6.02 18.21 o -8 8 1 29.50 17.22 16.35 o -7 8 1 213.44 234.19 26.25 o -6 8 1 620.08 640.64 45.02 o -5 8 1 236.29 247.80 23.68 o -4 8 1 6.04 19.45 10.20 o -3 8 1 15.64 7.16 9.64 o -2 8 1 144.58 128.70 21.40 o -1 8 1 317.97 342.06 31.74 o 0 8 1 547.50 566.53 26.09 o 1 8 1 49.09 21.59 12.26 o 2 8 1 100.00 109.67 17.09 o 3 8 1 1399.29 1431.82 65.69 o 4 8 1 1221.05 1243.44 30.94 o 5 8 1 56.20 47.18 14.42 o 6 8 1 8.83 7.39 20.91 o 7 8 1 736.45 657.36 44.04 o 8 8 1 43.67 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