#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214570.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_2214570_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(3-Methylsulfanyl-5-phenyl-1-benzofuran-2-yl)acetic acid ; _journal_coeditor_code CF2113 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3468 _journal_volume 63 _journal_year 2007 _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 90.777 _cell_angle_gamma 90.000 _cell_length_a 10.8570 _cell_length_b 11.2740 _cell_length_c 11.9780 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf2113Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07S IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.56 _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 2 0 0 664.35 597.99 14.95 o 3 0 0 631.99 720.84 15.71 o 4 0 0 4806.21 5097.56 42.57 o 5 0 0 1726.99 1764.72 28.88 o 6 0 0 62.64 100.25 29.52 o 7 0 0 34.20 20.59 16.15 o 8 0 0 160.62 201.75 20.90 o 9 0 0 2.22 21.19 22.90 o 10 0 0 0.76 -17.86 25.12 o 11 0 0 6.53 -5.13 26.15 o 12 0 0 2.23 17.52 29.91 o 1 1 0 129.62 128.92 9.75 o 2 1 0 1949.11 2067.56 36.79 o 3 1 0 248.73 212.40 72.13 o 4 1 0 236.11 181.74 70.74 o 5 1 0 2500.56 2448.93 85.28 o 6 1 0 1149.39 1130.37 19.78 o 7 1 0 0.62 1.43 8.63 o 8 1 0 999.24 926.75 24.72 o 9 1 0 681.88 647.93 29.52 o 10 1 0 66.78 88.96 31.36 o 11 1 0 46.08 26.72 20.35 o 12 1 0 511.26 453.55 36.31 o 0 2 0 21118.14 18470.71 106.82 o 1 2 0 330.13 307.11 10.98 o 2 2 0 10112.82 10059.01 294.46 o 3 2 0 2244.24 2375.24 45.30 o 4 2 0 241.62 280.54 10.04 o 5 2 0 100.99 116.04 8.13 o 6 2 0 2291.32 1971.00 431.11 o 7 2 0 2137.86 1806.29 360.08 o 8 2 0 172.36 193.63 13.95 o 9 2 0 309.11 284.09 23.81 o 10 2 0 389.96 370.01 45.72 o 11 2 0 884.01 775.31 60.16 o 12 2 0 12.46 13.33 23.46 o 1 3 0 4710.23 4507.52 171.84 o 2 3 0 3139.73 2966.04 133.78 o 3 3 0 6264.63 6595.90 234.74 o 4 3 0 7.78 12.28 8.04 o 5 3 0 119.45 111.28 12.02 o 6 3 0 550.52 549.17 15.88 o 7 3 0 129.98 161.33 12.71 o 8 3 0 166.35 190.93 19.92 o 9 3 0 189.18 180.91 74.94 o 10 3 0 2.41 -10.17 24.52 o 11 3 0 295.57 293.61 46.66 o 12 3 0 422.34 438.71 55.80 o 0 4 0 5851.38 5405.53 72.81 o 1 4 0 1456.44 1308.27 62.96 o 2 4 0 386.15 403.64 14.99 o 3 4 0 9.05 3.02 8.90 o 4 4 0 999.92 938.53 36.03 o 5 4 0 40.52 39.54 11.96 o 6 4 0 1.79 -5.99 10.16 o 7 4 0 5.84 -5.04 11.90 o 8 4 0 46.16 63.67 14.67 o 9 4 0 2.24 11.69 15.73 o 10 4 0 15.41 -48.79 27.77 o 11 4 0 42.48 20.59 35.21 o 12 4 0 94.46 46.40 39.74 o 1 5 0 546.94 551.94 22.48 o 2 5 0 5.94 2.62 9.06 o 3 5 0 1602.45 1714.07 51.10 o 4 5 0 266.46 283.11 17.17 o 5 5 0 476.92 441.73 20.03 o 6 5 0 31.39 18.26 12.97 o 7 5 0 1.71 -1.87 12.49 o 8 5 0 783.56 716.08 29.00 o 9 5 0 101.26 115.06 21.00 o 10 5 0 40.99 168.85 45.63 o 11 5 0 7.97 2.73 37.51 o 0 6 0 1519.32 1528.57 51.78 o 1 6 0 1486.40 1442.99 58.36 o 2 6 0 33.07 45.46 12.80 o 3 6 0 527.26 522.35 16.52 o 4 6 0 1377.20 1361.89 32.58 o 5 6 0 0.43 -0.86 13.23 o 6 6 0 372.02 394.56 25.33 o 7 6 0 449.40 439.42 21.07 o 8 6 0 39.50 43.56 18.16 o 9 6 0 166.82 182.73 25.28 o 10 6 0 488.29 489.61 34.53 o 11 6 0 14.88 -18.63 34.61 o 1 7 0 712.99 657.28 29.37 o 2 7 0 487.60 439.10 26.09 o 3 7 0 547.14 483.43 22.46 o 4 7 0 131.03 142.22 19.49 o 5 7 0 461.15 430.30 22.90 o 6 7 0 621.43 554.54 22.79 o 7 7 0 8.43 5.03 15.04 o 8 7 0 2.00 -11.66 17.33 o 9 7 0 734.67 680.30 32.38 o 10 7 0 77.03 147.26 29.86 o 11 7 0 0.01 -37.77 42.21 o 0 8 0 314.86 333.09 42.30 o 1 8 0 27.87 34.04 19.82 o 2 8 0 26.26 22.05 19.61 o 3 8 0 1336.23 1168.25 40.27 o 4 8 0 150.65 131.60 20.07 o 5 8 0 0.00 -7.62 14.92 o 6 8 0 192.74 216.81 20.94 o 7 8 0 259.27 272.39 23.37 o 8 8 0 228.26 264.03 28.92 o 9 8 0 38.52 88.83 23.42 o 10 8 0 101.91 173.88 67.72 o 1 9 0 965.41 822.33 37.25 o 2 9 0 825.75 714.78 35.62 o 3 9 0 18.36 49.04 19.72 o 4 9 0 5.96 11.89 18.44 o 5 9 0 143.13 182.21 21.07 o 6 9 0 13.17 12.36 16.61 o 7 9 0 70.27 78.32 23.34 o 8 9 0 1.32 -4.26 21.72 o 9 9 0 9.40 21.89 27.09 o 0 10 0 511.11 461.06 59.56 o 1 10 0 13.39 -9.26 17.70 o 2 10 0 112.97 150.98 22.88 o 3 10 0 13.58 28.18 19.51 o 4 10 0 165.03 172.38 25.22 o 5 10 0 4.83 -14.79 19.52 o 6 10 0 0.53 19.54 19.15 o 7 10 0 60.07 78.70 28.54 o 8 10 0 0.40 15.01 25.03 o 1 11 0 170.41 199.42 27.83 o 2 11 0 0.70 -28.65 19.20 o 3 11 0 10.34 -3.13 20.43 o 4 11 0 135.41 121.92 27.35 o 5 11 0 6.27 19.60 23.17 o 6 11 0 0.01 4.18 24.08 o 7 11 0 75.10 65.76 25.11 o 0 12 0 49.22 100.41 45.55 o 1 12 0 78.11 98.03 31.92 o 2 12 0 10.57 -30.93 29.44 o 3 12 0 41.40 60.47 30.88 o 4 12 0 104.01 148.66 29.55 o 5 12 0 6.40 22.67 26.16 o 1 13 0 0.63 -23.84 27.13 o 2 13 0 48.02 30.41 29.96 o 3 13 0 57.62 83.87 38.71 o -12 1 1 628.80 578.74 38.77 o -11 1 1 79.98 88.12 23.35 o -10 1 1 2308.94 2126.73 81.01 o -9 1 1 43.53 63.58 28.54 o -8 1 1 2667.62 2542.18 46.80 o -7 1 1 495.03 540.21 17.50 o -6 1 1 786.69 873.68 18.74 o -5 1 1 95.11 115.26 10.99 o -4 1 1 259.50 274.38 13.15 o -3 1 1 810.08 814.85 30.55 o -2 1 1 1471.32 1451.23 44.55 o -1 1 1 182.66 125.42 46.53 o 0 1 1 2436.58 2030.86 658.48 o 1 1 1 178.27 182.13 5.60 o 2 1 1 8385.79 8584.34 225.62 o 3 1 1 1635.26 1684.77 27.25 o 4 1 1 283.69 300.93 11.91 o 5 1 1 184.00 211.36 11.23 o 6 1 1 37.33 33.24 7.03 o 7 1 1 218.47 232.82 38.63 o 8 1 1 80.52 71.06 14.66 o 9 1 1 45.53 44.08 11.46 o 10 1 1 515.73 482.71 30.99 o 11 1 1 18.22 -6.21 31.06 o 12 1 1 148.93 194.20 28.76 o -12 2 1 13.24 33.07 34.01 o -11 2 1 146.74 128.35 39.14 o -10 2 1 205.67 248.58 40.76 o -9 2 1 37.87 33.33 28.97 o -8 2 1 2.05 2.04 14.61 o -7 2 1 522.84 542.16 17.70 o -6 2 1 126.19 158.19 9.97 o -5 2 1 145.25 184.49 15.91 o -4 2 1 22.60 42.59 7.22 o -3 2 1 13.84 10.35 8.56 o -2 2 1 1209.27 1168.25 40.48 o -1 2 1 425.18 363.61 16.36 o 0 2 1 5203.00 4926.97 218.46 o 1 2 1 2599.15 2606.60 81.95 o 2 2 1 6132.30 6367.44 147.43 o 3 2 1 208.87 220.53 9.09 o 4 2 1 128.08 151.49 11.33 o 5 2 1 287.54 267.95 10.26 o 6 2 1 34.41 21.39 7.96 o 7 2 1 53.60 45.29 11.81 o 8 2 1 41.15 61.05 12.58 o 9 2 1 100.32 107.83 14.87 o 10 2 1 75.07 61.18 22.68 o 11 2 1 22.24 50.07 31.70 o 12 2 1 0.52 -4.33 22.08 o -12 3 1 45.91 5.90 34.61 o -11 3 1 66.26 16.58 31.96 o -10 3 1 662.95 606.11 51.78 o -9 3 1 330.24 359.84 44.09 o -8 3 1 163.47 199.17 22.19 o -7 3 1 0.27 -12.24 10.89 o -6 3 1 277.43 267.69 61.44 o -5 3 1 126.78 163.49 16.07 o -4 3 1 756.05 832.88 23.52 o -3 3 1 185.10 201.61 10.37 o -2 3 1 413.14 401.17 11.78 o -1 3 1 141.11 158.16 9.58 o 0 3 1 7.53 9.00 6.51 o 1 3 1 7078.05 7021.08 176.24 o 2 3 1 429.85 440.15 15.37 o 3 3 1 2677.51 2649.40 85.01 o 4 3 1 199.69 241.29 11.58 o 5 3 1 40.02 54.54 8.94 o 6 3 1 181.64 208.20 13.29 o 7 3 1 87.82 100.31 12.70 o 8 3 1 34.99 36.46 10.74 o 9 3 1 0.41 0.77 11.64 o 10 3 1 10.81 3.92 16.58 o 11 3 1 0.19 -28.37 32.39 o 12 3 1 13.84 58.62 38.54 o -12 4 1 64.49 70.33 39.91 o -11 4 1 279.33 288.57 47.34 o -10 4 1 506.16 430.34 48.54 o -9 4 1 82.45 134.17 42.98 o -8 4 1 30.27 40.22 14.73 o -7 4 1 131.71 126.63 14.80 o -6 4 1 412.02 393.68 17.94 o -5 4 1 113.53 179.54 19.18 o -4 4 1 245.85 278.63 12.98 o -3 4 1 1172.19 1268.88 45.71 o -2 4 1 360.21 341.03 12.23 o -1 4 1 527.26 542.40 14.02 o 0 4 1 2087.79 1477.97 515.82 o 1 4 1 4693.48 4592.64 147.79 o 2 4 1 2679.05 2728.11 90.46 o 3 4 1 334.03 325.62 26.56 o 4 4 1 178.09 228.16 14.73 o 5 4 1 232.63 314.32 20.44 o 6 4 1 162.29 233.49 25.98 o 7 4 1 139.07 189.90 18.91 o 8 4 1 128.10 164.87 15.94 o 9 4 1 3.54 1.63 15.35 o 10 4 1 56.53 71.76 20.09 o 11 4 1 110.91 132.40 29.52 o 12 4 1 179.12 218.24 48.37 o -11 5 1 66.72 48.88 40.16 o -10 5 1 240.59 227.82 47.17 o -9 5 1 257.23 279.64 24.41 o -8 5 1 322.81 371.53 36.53 o -7 5 1 323.31 323.70 47.02 o -6 5 1 29.27 43.16 12.75 o -5 5 1 642.03 724.51 20.25 o -4 5 1 1450.14 1439.53 24.76 o -3 5 1 1593.26 1665.23 55.82 o -2 5 1 840.18 994.56 19.77 o -1 5 1 2472.01 2633.79 106.54 o 0 5 1 1074.33 806.74 212.65 o 1 5 1 920.93 961.74 37.20 o 2 5 1 132.19 172.99 14.39 o 3 5 1 200.49 229.92 15.57 o 4 5 1 2089.96 2125.93 73.27 o 5 5 1 90.90 108.05 15.32 o 6 5 1 588.15 513.51 22.70 o 7 5 1 101.07 104.31 17.16 o 8 5 1 84.02 91.35 17.53 o 9 5 1 168.40 176.69 24.45 o 10 5 1 142.54 151.89 24.86 o 11 5 1 152.05 195.88 44.44 o -11 6 1 145.35 190.90 48.28 o -10 6 1 11.28 -11.79 35.04 o -9 6 1 505.52 479.59 33.06 o -8 6 1 247.62 303.07 33.41 o -7 6 1 55.47 44.89 18.48 o -6 6 1 177.22 202.26 28.85 o -5 6 1 147.67 162.62 20.75 o -4 6 1 446.14 459.17 27.53 o -3 6 1 593.40 666.79 19.87 o -2 6 1 41.65 36.65 10.57 o -1 6 1 1465.20 1435.68 62.11 o 0 6 1 119.01 120.95 21.74 o 1 6 1 15.94 45.16 12.22 o 2 6 1 319.11 332.29 20.51 o 3 6 1 320.60 353.85 19.10 o 4 6 1 504.66 507.71 42.17 o 5 6 1 935.94 883.79 27.65 o 6 6 1 0.09 -16.62 14.73 o 7 6 1 197.51 240.68 30.93 o 8 6 1 200.53 219.10 23.72 o 9 6 1 11.81 23.01 18.91 o 10 6 1 13.71 33.22 19.77 o 11 6 1 363.90 478.15 80.67 o -10 7 1 3.47 -19.65 37.17 o -9 7 1 173.15 184.96 37.86 o -8 7 1 73.77 82.17 24.35 o -7 7 1 882.27 868.48 32.69 o -6 7 1 17.89 4.11 19.18 o -5 7 1 1.18 -7.27 13.76 o -4 7 1 42.30 42.42 14.87 o -3 7 1 9.99 6.27 12.88 o -2 7 1 140.50 243.42 27.20 o -1 7 1 631.35 571.12 22.87 o 0 7 1 22.36 50.94 13.11 o 1 7 1 239.91 304.21 20.41 o 2 7 1 295.80 290.51 29.99 o 3 7 1 400.67 370.02 25.28 o 4 7 1 65.65 52.96 16.13 o 5 7 1 72.99 73.45 17.26 o 6 7 1 415.08 340.80 23.03 o 7 7 1 185.74 215.47 23.60 o 8 7 1 71.92 107.86 18.52 o 9 7 1 321.21 380.41 31.64 o 10 7 1 10.76 39.64 32.73 o -10 8 1 20.83 25.04 42.30 o -9 8 1 0.19 20.97 46.36 o -8 8 1 104.80 97.03 29.61 o -7 8 1 0.03 10.01 19.71 o -6 8 1 1.60 -14.88 15.04 o -5 8 1 16.60 -4.26 15.93 o -4 8 1 2.24 -3.81 14.20 o -3 8 1 85.21 72.12 16.17 o -2 8 1 910.19 857.35 47.80 o -1 8 1 226.41 328.78 47.73 o 0 8 1 384.00 377.71 21.52 o 1 8 1 2306.76 2212.99 51.34 o 2 8 1 595.54 546.28 32.73 o 3 8 1 2.39 -19.23 18.80 o 4 8 1 34.32 17.75 20.79 o 5 8 1 98.19 102.63 20.17 o 6 8 1 0.22 -6.12 16.74 o 7 8 1 231.41 224.47 24.02 o 8 8 1 7.59 8.45 23.52 o 9 8 1 21.19 22.74 22.57 o 10 8 1 0.17 -3.13 22.62 o -9 9 1 98.43 123.59 30.67 o -8 9 1 1.58 11.88 24.71 o -7 9 1 2.64 -0.88 23.65 o -6 9 1 192.24 226.88 23.42 o -5 9 1 225.94 235.84 25.22 o -4 9 1 52.96 32.75 16.65 o -3 9 1 124.18 231.58 27.09 o -2 9 1 9.26 8.79 18.35 o -1 9 1 0.62 -1.04 17.02 o 0 9 1 868.03 779.53 29.63 o 1 9 1 14.62 26.89 22.48 o 2 9 1 292.02 310.12 33.56 o 3 9 1 13.01 10.66 23.07 o 4 9 1 0.63 -11.18 19.99 o 5 9 1 6.87 3.90 18.08 o 6 9 1 15.50 -35.92 18.72 o 7 9 1 20.89 -5.28 20.73 o 8 9 1 516.11 457.35 30.75 o 9 9 1 7.82 8.84 23.39 o -8 10 1 91.43 110.02 31.95 o -7 10 1 61.55 97.79 27.79 o -6 10 1 445.51 470.91 41.11 o -5 10 1 71.12 120.78 21.64 o -4 10 1 5.31 0.75 20.51 o -3 10 1 1.53 -22.80 18.43 o -2 10 1 243.62 303.37 44.04 o -1 10 1 64.01 59.14 25.94 o 0 10 1 221.15 290.16 33.41 o 1 10 1 357.69 401.37 36.83 o 2 10 1 6.38 -48.79 24.40 o 3 10 1 105.08 76.45 27.49 o 4 10 1 342.43 401.10 38.63 o 5 10 1 116.76 129.01 28.56 o 6 10 1 16.50 17.92 18.48 o 7 10 1 1.66 7.78 20.96 o 8 10 1 108.09 141.30 28.41 o -7 11 1 175.45 202.45 48.28 o -6 11 1 5.21 -12.82 37.17 o -5 11 1 2.44 -9.31 25.60 o -4 11 1 352.07 428.40 41.84 o -3 11 1 73.24 53.04 26.88 o -2 11 1 5.90 -4.31 23.93 o -1 11 1 468.91 424.18 32.41 o 0 11 1 665.21 663.43 39.65 o 1 11 1 3.85 -12.99 22.93 o 2 11 1 174.68 217.91 35.13 o 3 11 1 715.22 724.83 41.25 o 4 11 1 1.22 -13.22 22.84 o 5 11 1 90.75 120.59 26.83 o 6 11 1 637.27 592.70 34.22 o 7 11 1 84.66 148.22 33.93 o -5 12 1 186.06 263.54 62.51 o -4 12 1 29.40 75.71 32.36 o -3 12 1 240.91 296.42 39.73 o -2 12 1 316.07 442.18 42.51 o -1 12 1 5.02 2.78 28.65 o 0 12 1 48.86 23.00 29.28 o 1 12 1 767.55 708.96 42.12 o 2 12 1 0.60 -19.43 21.62 o 3 12 1 0.13 -16.05 23.92 o 4 12 1 48.42 89.73 27.81 o 5 12 1 367.91 405.52 44.54 o -3 13 1 79.16 72.06 48.54 o -2 13 1 79.74 118.64 35.93 o -1 13 1 127.94 136.88 33.00 o 0 13 1 196.12 241.26 40.26 o 1 13 1 12.96 -5.05 30.91 o 2 13 1 253.68 307.96 43.58 o 3 13 1 223.43 310.14 76.04 o -12 0 2 2.96 19.23 30.76 o -11 0 2 1016.87 1050.72 65.88 o -10 0 2 198.36 262.00 41.27 o -9 0 2 116.78 99.12 30.42 o -7 0 2 1.09 -3.85 13.33 o -6 0 2 22.73 35.29 12.05 o -5 0 2 326.48 320.62 15.38 o -4 0 2 3060.51 3166.17 35.21 o -3 0 2 1329.13 1239.65 18.29 o -2 0 2 1033.01 1005.17 16.75 o -1 0 2 12570.83 12965.04 97.42 o 0 0 2 778.13 868.53 18.88 o 1 0 2 286.30 306.60 15.04 o 2 0 2 72662.20 69203.16 260.20 o 3 0 2 10734.11 10727.91 95.79 o 4 0 2 84.29 107.93 18.03 o 5 0 2 134.34 190.99 18.88 o 6 0 2 3408.40 3267.17 47.67 o 7 0 2 71.84 92.74 16.95 o 8 0 2 412.20 400.21 24.82 o 9 0 2 190.23 216.53 23.17 o 10 0 2 49.94 69.71 19.72 o 11 0 2 0.18 -5.73 26.23 o 12 0 2 77.62 159.45 38.62 o -12 1 2 6.45 23.14 22.41 o -11 1 2 15.59 9.68 21.98 o -10 1 2 748.82 721.30 52.89 o -9 1 2 542.73 537.92 46.06 o -8 1 2 279.05 314.21 38.54 o -7 1 2 731.07 685.37 23.61 o -6 1 2 1700.87 1763.87 35.14 o -5 1 2 6.00 5.31 6.08 o -4 1 2 183.63 195.50 6.11 o -3 1 2 2298.45 2121.05 97.33 o -2 1 2 4878.76 4586.58 109.16 o -1 1 2 872.50 757.21 72.92 o 0 1 2 2432.14 2373.93 64.78 o 1 1 2 838.38 846.93 13.52 o 2 1 2 2437.37 2557.37 48.77 o 3 1 2 2440.14 2603.47 40.95 o 4 1 2 2258.49 2319.00 28.20 o 5 1 2 348.55 335.60 14.51 o 6 1 2 264.35 220.34 16.60 o 7 1 2 1459.33 1326.46 28.48 o 8 1 2 407.25 396.74 20.30 o 9 1 2 61.55 96.53 25.49 o 10 1 2 237.79 216.91 45.08 o 11 1 2 416.01 382.58 31.61 o 12 1 2 43.22 58.96 25.78 o -12 2 2 159.79 223.20 46.40 o -11 2 2 68.28 30.93 32.98 o -10 2 2 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