#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223161.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_2223161_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(5-Methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid ; _journal_coeditor_code NC2155 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2268 _journal_volume 65 _journal_year 2009 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7670 _cell_length_b 16.2480 _cell_length_c 18.7330 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file nc2155Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09B IN PBCA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.84 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, 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 2 0 0 1889.43 1941.37 58.42 o 4 0 0 6767.44 6783.93 106.08 o 6 0 0 939.79 906.17 205.22 o 8 0 0 2584.75 2983.57 198.14 o 10 0 0 0.28 -101.18 178.27 o 2 1 0 20715.55 19486.03 277.18 o 4 1 0 2735.06 2845.45 60.31 o 6 1 0 1577.37 1615.40 56.29 o 8 1 0 323.63 565.46 104.85 o 10 1 0 1056.35 1572.82 184.56 o 0 2 0 45.01 62.32 12.94 o 2 2 0 5899.86 5341.78 143.11 o 4 2 0 6558.34 6232.40 107.17 o 6 2 0 140.04 214.22 41.70 o 8 2 0 171.22 87.37 84.74 o 10 2 0 65.62 -107.50 129.89 o 2 3 0 10729.21 9289.65 330.36 o 4 3 0 317.27 377.34 29.53 o 6 3 0 2966.75 3053.62 88.54 o 8 3 0 110.03 139.16 114.28 o 0 4 0 1574.30 1624.88 45.68 o 2 4 0 5048.19 4773.26 150.28 o 4 4 0 1049.21 904.27 35.90 o 6 4 0 1030.15 1002.04 96.66 o 8 4 0 601.30 648.22 113.43 o 2 5 0 5799.28 5634.79 100.99 o 4 5 0 914.08 919.62 36.78 o 6 5 0 314.75 375.54 69.97 o 8 5 0 136.21 146.65 125.27 o 0 6 0 124.50 96.58 27.18 o 2 6 0 523.24 503.02 20.95 o 4 6 0 2974.22 2502.44 92.09 o 6 6 0 289.33 333.60 70.14 o 8 6 0 52.01 -118.04 118.04 o 2 7 0 125.19 116.75 18.49 o 4 7 0 307.85 376.04 41.44 o 6 7 0 8370.57 7693.86 224.79 o 8 7 0 253.50 91.13 71.91 o 0 8 0 333.91 573.63 54.19 o 2 8 0 1791.33 1605.50 33.16 o 4 8 0 0.07 -31.91 42.20 o 6 8 0 3131.56 3013.31 128.90 o 8 8 0 15.57 -52.74 64.56 o 2 9 0 4867.08 5016.15 220.10 o 4 9 0 62.77 7.35 48.41 o 6 9 0 2521.94 2290.10 117.47 o 8 9 0 315.90 154.48 151.77 o 0 10 0 824.08 874.66 58.11 o 2 10 0 3174.74 3141.05 68.13 o 4 10 0 886.08 1022.53 78.76 o 6 10 0 336.32 458.15 88.71 o 8 10 0 1493.76 1805.56 250.54 o 2 11 0 2234.67 2040.53 70.63 o 4 11 0 422.87 443.69 76.85 o 6 11 0 2449.54 2284.49 126.62 o 8 11 0 44.54 6.09 104.23 o 0 12 0 1747.05 1620.12 89.59 o 2 12 0 672.16 748.48 58.94 o 4 12 0 7998.08 7580.89 277.04 o 6 12 0 88.83 100.05 78.07 o 8 12 0 750.63 841.98 137.38 o 2 13 0 3005.64 2782.60 155.55 o 4 13 0 782.11 842.10 80.72 o 6 13 0 423.99 521.12 97.61 o 0 14 0 0.84 -4.66 53.11 o 2 14 0 767.74 934.81 80.33 o 4 14 0 36.26 67.53 59.55 o 6 14 0 349.94 238.99 100.51 o 2 15 0 737.14 989.23 85.92 o 4 15 0 1073.73 1236.36 107.80 o 6 15 0 326.50 371.63 115.11 o 0 16 0 1430.34 1500.33 98.63 o 2 16 0 596.39 822.03 85.51 o 4 16 0 773.69 945.46 118.06 o 6 16 0 10.53 86.16 102.23 o 2 17 0 2557.15 2411.15 106.11 o 4 17 0 39.01 67.10 98.32 o 0 18 0 2003.09 2148.14 125.03 o 2 18 0 1.40 -70.61 70.61 o 4 18 0 411.65 186.77 106.72 o 2 19 0 418.50 528.52 118.82 o 4 19 0 3.76 -95.05 95.05 o 0 20 0 5.36 -136.11 155.08 o 2 20 0 31.01 136.11 172.85 o 1 1 1 4931.10 4906.86 173.18 o 2 1 1 2708.28 2591.73 49.56 o 3 1 1 922.47 1013.42 20.12 o 4 1 1 1649.79 1763.53 29.63 o 5 1 1 731.81 768.78 24.16 o 6 1 1 0.03 -31.91 31.91 o 7 1 1 349.22 425.25 58.88 o 8 1 1 387.18 550.76 74.65 o 9 1 1 268.64 277.99 84.51 o 10 1 1 104.44 82.95 109.51 o 0 2 1 7419.30 7258.18 254.77 o 1 2 1 4488.55 4337.51 95.50 o 2 2 1 688.98 758.03 19.48 o 3 2 1 344.67 403.59 28.58 o 4 2 1 78.02 108.86 19.19 o 5 2 1 1143.58 1106.03 30.96 o 6 2 1 47.38 75.23 29.16 o 7 2 1 3478.56 3458.71 95.33 o 8 2 1 183.46 192.39 64.08 o 9 2 1 10.80 -12.68 88.02 o 10 2 1 23.46 -98.23 106.16 o 1 3 1 6621.00 6403.52 94.81 o 2 3 1 5716.22 5303.33 141.18 o 3 3 1 463.52 458.84 16.90 o 4 3 1 114.18 185.49 18.60 o 5 3 1 2739.11 2778.40 78.83 o 6 3 1 12.66 -23.70 26.67 o 7 3 1 391.82 422.21 50.76 o 8 3 1 152.11 201.54 75.11 o 9 3 1 164.87 149.85 98.23 o 0 4 1 33704.66 32294.50 984.74 o 1 4 1 2879.56 2953.39 38.79 o 2 4 1 19.39 17.42 9.25 o 3 4 1 2306.31 2289.27 48.54 o 4 4 1 1960.64 1886.31 40.57 o 5 4 1 1575.02 1624.02 55.61 o 6 4 1 34.67 -21.07 27.17 o 7 4 1 2053.48 2029.34 76.09 o 8 4 1 39.02 3.63 65.45 o 9 4 1 12.74 -81.15 81.15 o 1 5 1 1025.42 954.90 19.46 o 2 5 1 3643.88 3445.51 74.94 o 3 5 1 422.86 402.64 26.55 o 4 5 1 3.60 -18.15 18.15 o 5 5 1 3029.79 2726.49 71.96 o 6 5 1 795.75 960.36 91.33 o 7 5 1 45.06 -2.81 38.48 o 8 5 1 144.46 170.38 73.05 o 9 5 1 845.08 1130.21 121.21 o 0 6 1 7456.04 6888.94 153.48 o 1 6 1 104.50 173.30 13.57 o 2 6 1 699.10 752.91 16.65 o 3 6 1 1.00 1.84 12.04 o 4 6 1 1834.28 1763.58 47.98 o 5 6 1 69.79 125.18 36.70 o 6 6 1 13.35 -11.49 36.30 o 7 6 1 178.78 142.19 43.52 o 8 6 1 689.44 760.76 78.26 o 9 6 1 513.09 433.72 123.16 o 1 7 1 7301.15 7038.71 81.21 o 2 7 1 3222.57 2815.03 33.91 o 3 7 1 3.14 3.38 12.86 o 4 7 1 209.03 197.40 29.63 o 5 7 1 591.71 623.06 45.20 o 6 7 1 2803.54 2517.11 80.40 o 7 7 1 49.78 47.79 48.47 o 8 7 1 0.12 -53.41 53.41 o 9 7 1 32.19 21.22 108.76 o 0 8 1 1483.00 1573.21 45.98 o 1 8 1 8174.17 8124.48 129.50 o 2 8 1 2275.70 2424.79 33.56 o 3 8 1 2286.01 2237.96 38.10 o 4 8 1 3203.61 3143.07 78.81 o 5 8 1 536.16 713.92 57.79 o 6 8 1 402.36 451.80 67.33 o 7 8 1 1647.96 1444.81 85.36 o 8 8 1 191.29 96.56 73.49 o 9 8 1 232.98 32.79 116.47 o 1 9 1 7773.39 7616.90 133.85 o 2 9 1 718.68 751.29 31.41 o 3 9 1 1241.98 1129.19 34.46 o 4 9 1 421.20 483.08 48.81 o 5 9 1 472.59 527.30 54.44 o 6 9 1 664.60 863.46 69.56 o 7 9 1 260.94 247.34 60.04 o 8 9 1 57.62 -50.30 53.25 o 9 9 1 159.44 145.75 171.64 o 0 10 1 1309.33 1324.04 47.35 o 1 10 1 885.84 795.29 27.99 o 2 10 1 33.67 65.31 19.83 o 3 10 1 1056.98 989.11 39.89 o 4 10 1 2281.51 2144.88 72.88 o 5 10 1 869.25 1023.90 66.70 o 6 10 1 4.77 -47.72 47.72 o 7 10 1 0.45 -49.76 49.76 o 8 10 1 316.81 335.79 66.55 o 1 11 1 1523.45 1493.02 37.20 o 2 11 1 137.96 116.90 23.85 o 3 11 1 1087.94 925.12 41.24 o 4 11 1 73.78 65.74 39.57 o 5 11 1 9.54 67.31 44.91 o 6 11 1 392.34 343.89 61.86 o 7 11 1 8.86 -55.61 55.61 o 8 11 1 3.42 -58.65 58.65 o 0 12 1 765.60 741.42 44.34 o 1 12 1 548.64 664.40 35.17 o 2 12 1 809.22 877.23 37.89 o 3 12 1 18.80 10.67 29.74 o 4 12 1 0.23 -40.37 40.37 o 5 12 1 173.05 130.52 53.09 o 6 12 1 340.98 329.10 63.40 o 7 12 1 55.42 29.73 59.84 o 8 12 1 0.82 -60.52 60.52 o 1 13 1 531.84 597.86 37.78 o 2 13 1 175.30 166.66 35.62 o 3 13 1 111.67 85.25 36.39 o 4 13 1 26.63 -39.13 39.13 o 5 13 1 275.91 235.42 55.94 o 6 13 1 76.03 -45.54 56.30 o 7 13 1 105.22 72.04 69.85 o 0 14 1 466.11 664.18 61.72 o 1 14 1 442.81 493.93 38.65 o 2 14 1 1.75 -33.13 33.13 o 3 14 1 1272.45 1252.53 54.68 o 4 14 1 7.23 7.71 40.32 o 5 14 1 126.17 4.77 53.17 o 6 14 1 21.29 -39.30 57.08 o 7 14 1 14.08 -101.01 101.01 o 1 15 1 642.98 719.87 49.06 o 2 15 1 280.94 321.96 46.52 o 3 15 1 3.06 -37.12 37.12 o 4 15 1 79.59 38.49 46.86 o 5 15 1 174.76 87.43 59.49 o 6 15 1 201.16 108.91 64.82 o 0 16 1 137.18 154.24 50.48 o 1 16 1 14.09 -39.57 39.57 o 2 16 1 114.86 80.70 42.87 o 3 16 1 49.47 23.25 46.42 o 4 16 1 54.89 0.89 51.85 o 5 16 1 53.35 84.30 64.52 o 6 16 1 1.77 -70.54 70.54 o 1 17 1 68.68 22.07 47.76 o 2 17 1 263.23 263.21 52.88 o 3 17 1 303.32 309.83 62.87 o 4 17 1 161.20 50.42 63.17 o 5 17 1 115.07 19.03 71.28 o 0 18 1 462.65 561.19 85.98 o 1 18 1 274.27 369.18 57.95 o 2 18 1 32.74 -53.85 53.85 o 3 18 1 4.74 -55.66 55.66 o 4 18 1 250.71 266.20 76.22 o 5 18 1 148.32 -20.70 203.11 o 1 19 1 191.12 134.92 68.09 o 2 19 1 765.98 919.25 83.59 o 3 19 1 306.26 361.75 80.24 o 4 19 1 99.37 -20.93 78.08 o 0 20 1 19.20 -64.50 106.78 o 1 20 1 351.32 430.63 79.24 o 2 20 1 17.05 -73.27 73.27 o 3 20 1 936.53 1132.93 117.46 o 0 0 2 25795.67 25753.84 981.91 o 1 0 2 1130.55 1100.14 35.47 o 2 0 2 129.82 184.59 19.25 o 3 0 2 1.03 -12.59 15.92 o 4 0 2 2760.60 2877.71 65.13 o 5 0 2 450.23 588.40 50.32 o 6 0 2 2016.66 1970.86 109.01 o 7 0 2 4473.33 4516.10 149.71 o 8 0 2 0.19 -126.17 126.17 o 9 0 2 968.67 1252.58 148.84 o 10 0 2 5.54 -181.58 181.58 o 1 1 2 1963.92 1974.42 36.48 o 2 1 2 91.73 105.95 11.68 o 3 1 2 6996.89 6776.12 112.20 o 4 1 2 848.27 991.43 24.33 o 5 1 2 7937.47 7402.40 101.16 o 6 1 2 19.42 -9.88 28.63 o 7 1 2 378.27 597.92 65.47 o 8 1 2 57.25 -38.16 55.17 o 9 1 2 563.48 778.38 91.13 o 10 1 2 5.04 280.08 188.96 o 0 2 2 382.37 374.05 10.27 o 1 2 2 1138.18 983.97 26.09 o 2 2 2 917.70 903.14 22.90 o 3 2 2 678.96 480.64 25.61 o 4 2 2 1662.18 1751.48 28.56 o 5 2 2 10638.61 10689.17 146.29 o 6 2 2 708.12 782.48 39.12 o 7 2 2 1382.47 1323.37 79.00 o 8 2 2 336.89 480.70 72.07 o 9 2 2 40.67 3.13 82.04 o 10 2 2 76.69 -106.61 106.61 o 1 3 2 16889.01 16241.33 218.98 o 2 3 2 281.48 333.06 24.33 o 3 3 2 401.50 454.59 33.70 o 4 3 2 194.34 246.34 18.34 o 5 3 2 2209.33 2144.43 47.76 o 6 3 2 317.45 395.16 36.87 o 7 3 2 570.03 691.35 55.84 o 8 3 2 349.30 402.82 70.80 o 9 3 2 311.08 331.96 100.43 o 0 4 2 3885.68 3598.34 101.92 o 1 4 2 1712.15 1509.62 29.46 o 2 4 2 1179.36 1137.62 26.47 o 3 4 2 192.79 155.64 18.55 o 4 4 2 845.08 868.89 36.84 o 5 4 2 75.08 62.75 27.38 o 6 4 2 227.21 246.61 36.63 o 7 4 2 663.20 726.43 51.92 o 8 4 2 157.92 282.12 93.57 o 9 4 2 189.63 316.13 133.38 o 1 5 2 33969.98 33473.39 602.94 o 2 5 2 0.01 -9.41 9.41 o 3 5 2 946.15 1158.44 30.57 o 4 5 2 337.01 379.15 27.24 o 5 5 2 455.28 375.90 44.68 o 6 5 2 811.53 884.38 49.26 o 7 5 2 280.01 336.87 48.92 o 8 5 2 0.28 37.31 154.33 o 9 5 2 4.56 -80.12 80.12 o 0 6 2 3359.78 3231.73 94.80 o 1 6 2 124.10 149.75 13.53 o 2 6 2 2017.58 1894.54 36.99 o 3 6 2 65.32 19.84 16.34 o 4 6 2 0.01 -17.75 17.75 o 5 6 2 22.23 -24.95 24.95 o 6 6 2 42.50 -3.44 27.60 o 7 6 2 398.01 398.32 44.79 o 8 6 2 37.69 -32.02 64.54 o 9 6 2 451.68 440.05 149.96 o 1 7 2 397.69 415.20 21.10 o 2 7 2 1146.65 1096.78 26.42 o 3 7 2 382.12 535.00 32.59 o 4 7 2 5.16 -22.19 22.19 o 5 7 2 18.03 15.28 27.43 o 6 7 2 247.95 217.71 47.47 o 7 7 2 412.62 426.81 55.01 o 8 7 2 7.23 -58.09 58.09 o 9 7 2 48.04 -107.25 107.25 o 0 8 2 3557.06 3733.92 112.53 o 1 8 2 674.92 819.29 26.94 o 2 8 2 0.10 -12.75 12.75 o 3 8 2 1557.32 1435.52 34.92 o 4 8 2 63.86 36.13 25.64 o 5 8 2 208.73 148.45 40.92 o 6 8 2 382.33 277.12 54.29 o 7 8 2 26.57 -32.51 40.24 o 8 8 2 138.97 171.29 56.55 o 9 8 2 5.53 -116.39 116.39 o 1 9 2 25.39 -14.67 16.24 o 2 9 2 250.28 250.95 20.08 o 3 9 2 351.14 398.70 29.85 o 4 9 2 11.12 -0.57 31.90 o 5 9 2 278.01 291.26 53.03 o 6 9 2 22.48 -43.17 43.17 o 7 9 2 20.55 -31.17 43.86 o 8 9 2 82.68 9.48 57.32 o 9 9 2 119.47 51.26 95.66 o 0 10 2 1635.19 1700.07 52.22 o 1 10 2 6293.94 6210.70 144.00 o 2 10 2 935.31 956.08 30.10 o 3 10 2 1515.77 1331.88 49.78 o 4 10 2 72.16 92.50 37.59 o 5 10 2 77.55 44.59 43.41 o 6 10 2 119.02 71.62 49.01 o 7 10 2 83.39 15.06 61.58 o 8 10 2 211.49 170.16 60.60 o 1 11 2 675.51 761.66 33.37 o 2 11 2 482.01 611.54 36.88 o 3 11 2 658.63 718.42 46.44 o 4 11 2 31.78 -36.62 36.62 o 5 11 2 1.79 3.83 42.05 o 6 11 2 23.00 18.80 81.23 o 7 11 2 806.63 856.94 99.73 o 8 11 2 3.90 -16.63 61.28 o 0 12 2 1545.99 1733.42 60.11 o 1 12 2 321.96 293.96 29.01 o 2 12 2 1453.11 1383.40 42.44 o 3 12 2 4683.97 4109.85 92.45 o 4 12 2 535.47 512.83 58.97 o 5 12 2 110.09 121.80 50.93 o 6 12 2 0.01 -20.97 51.85 o 7 12 2 2.85 -57.81 57.81 o 8 12 2 6.28 -65.19 65.19 o 1 13 2 2082.31 2142.17 48.59 o 2 13 2 9.76 -27.36 27.36 o 3 13 2 522.66 602.79 48.80 o 4 13 2 309.33 239.91 48.03 o 5 13 2 554.79 553.68 69.19 o 6 13 2 35.31 -27.92 62.68 o 7 13 2 389.69 557.33 105.79 o 0 14 2 27.01 6.68 40.57 o 1 14 2 2774.03 2609.48 55.70 o 2 14 2 152.25 177.15 40.35 o 3 14 2 225.92 232.88 42.94 o 4 14 2 376.42 325.28 51.93 o 5 14 2 550.99 566.06 101.58 o 6 14 2 317.99 272.52 68.18 o 7 14 2 1509.65 1556.88 93.40 o 1 15 2 178.04 221.78 39.06 o 2 15 2 6.85 7.84 37.00 o 3 15 2 1552.83 1387.30 63.99 o 4 15 2 295.11 274.90 54.80 o 5 15 2 505.92 552.81 77.01 o 6 15 2 17.83 -62.45 64.27 o 0 16 2 43.27 6.56 68.41 o 1 16 2 560.01 758.99 53.49 o 2 16 2 175.71 178.19 44.26 o 3 16 2 1316.98 1410.54 80.91 o 4 16 2 12.87 -49.05 49.05 o 5 16 2 239.23 229.83 68.76 o 6 16 2 18.36 -59.32 69.65 o 1 17 2 268.90 353.73 53.13 o 2 17 2 31.67 -53.63 53.63 o 3 17 2 486.34 570.25 68.85 o 4 17 2 45.25 -39.39 63.35 o 5 17 2 703.25 904.75 96.65 o 0 18 2 66.16 33.50 73.31 o 1 18 2 234.57 298.41 61.88 o 2 18 2 2.11 -59.22 59.22 o 3 18 2 370.20 429.97 71.50 o 4 18 2 0.15 42.14 71.99 o 5 18 2 50.63 -119.85 166.52 o 1 19 2 3.38 -5.40 62.87 o 2 19 2 5.63 98.91 60.73 o 3 19 2 183.07 214.49 72.27 o 4 19 2 116.33 -76.09 76.09 o 0 20 2 26.82 32.22 162.01 o 1 20 2 41.37 -48.14 72.15 o 2 20 2 12.42 -68.55 68.55 o 3 20 2 97.55 38.05 93.33 o 1 1 3 9066.10 9203.65 169.10 o 2 1 3 2277.44 2326.39 55.08 o 3 1 3 3998.17 4237.06 84.21 o 4 1 3 1725.84 1893.62 36.03 o 5 1 3 18.36 30.73 18.46 o 6 1 3 261.02 305.20 32.87 o 7 1 3 29.87 -46.31 46.31 o 8 1 3 217.19 199.58 62.61 o 9 1 3 86.77 132.43 99.95 o 0 2 3 22261.94 22417.70 250.33 o 1 2 3 4878.18 4772.65 75.71 o 2 2 3 9.13 5.21 8.89 o 3 2 3 0.62 -7.54 11.05 o 4 2 3 7.39 -14.75 14.75 o 5 2 3 2097.35 2087.30 55.05 o 6 2 3 19.51 -28.39 28.39 o 7 2 3 6.42 -42.48 42.48 o 8 2 3 213.87 239.79 66.39 o 9 2 3 0.45 -81.33 81.33 o 1 3 3 1301.35 1185.28 17.02 o 2 3 3 2914.23 2834.73 62.37 o 3 3 3 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