#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225305.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_2225305_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(4-Fluorophenyl)-5,6-methylenedioxy-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code KJ2140 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o605 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.735 _cell_angle_beta 86.319 _cell_angle_gamma 68.110 _cell_length_a 8.0283 _cell_length_b 8.4072 _cell_length_c 10.6611 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file kj2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZR IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.09 _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, -z' 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 1023.33 898.60 3.63 o 2 0 0 551.60 524.12 7.47 o 3 0 0 266.69 295.85 8.30 o 4 0 0 596.57 616.12 14.38 o 5 0 0 83.00 105.51 2.15 o 6 0 0 39.47 44.55 1.32 o 7 0 0 158.31 147.48 4.16 o 8 0 0 141.54 140.66 3.05 o -8 1 0 4.55 3.08 0.77 o -7 1 0 230.79 241.90 7.63 o -6 1 0 2.77 2.98 0.59 o -5 1 0 485.31 443.62 4.72 o -4 1 0 86.26 72.05 2.11 o -3 1 0 31.43 24.32 0.68 o -2 1 0 4384.91 4321.97 165.69 o -1 1 0 1933.61 1882.97 7.91 o 0 1 0 444.78 432.36 26.49 o 1 1 0 119.57 151.34 6.31 o 2 1 0 446.35 495.17 14.51 o 3 1 0 0.46 0.14 0.14 o 4 1 0 581.52 579.88 19.44 o 5 1 0 26.95 33.94 1.89 o 6 1 0 1187.86 1152.60 6.10 o 7 1 0 235.87 231.15 3.08 o 8 1 0 156.79 160.57 3.12 o 9 1 0 115.86 119.71 3.88 o -7 2 0 49.77 45.04 1.66 o -6 2 0 92.78 89.73 2.01 o -5 2 0 638.09 587.59 28.23 o -4 2 0 15.23 11.20 0.49 o -3 2 0 1381.62 1379.89 14.28 o -2 2 0 590.88 691.91 5.99 o -1 2 0 50.61 49.77 0.63 o 0 2 0 30.48 30.28 0.99 o 1 2 0 1121.75 1111.93 37.33 o 2 2 0 10150.88 9437.59 297.67 o 3 2 0 2206.74 2294.74 40.89 o 4 2 0 293.10 303.09 16.71 o 5 2 0 291.66 270.54 5.84 o 6 2 0 9.94 14.02 0.60 o 7 2 0 685.60 670.50 8.05 o 8 2 0 67.77 62.25 1.70 o 9 2 0 71.94 76.57 3.19 o -7 3 0 363.47 388.34 12.55 o -6 3 0 1.32 1.66 0.59 o -5 3 0 1.82 1.32 0.49 o -4 3 0 58.69 46.74 1.32 o -3 3 0 662.46 734.54 17.31 o -2 3 0 30.65 22.74 1.37 o -1 3 0 45.31 37.13 1.00 o 0 3 0 1218.54 1187.04 46.50 o 1 3 0 207.53 217.14 6.36 o 2 3 0 7.31 7.02 0.29 o 3 3 0 1982.83 1961.57 54.32 o 4 3 0 31.00 35.13 1.77 o 5 3 0 207.48 197.33 7.24 o 6 3 0 10.78 12.62 0.62 o 7 3 0 73.19 65.02 2.08 o 8 3 0 64.90 65.19 2.64 o 9 3 0 51.27 50.49 2.50 o -6 4 0 24.40 27.12 1.32 o -5 4 0 1.33 2.28 1.04 o -4 4 0 200.92 181.52 8.18 o -3 4 0 407.20 405.41 8.48 o -2 4 0 40.29 50.37 1.04 o -1 4 0 114.31 109.59 4.51 o 0 4 0 490.81 541.78 23.14 o 1 4 0 1027.15 1092.19 40.25 o 2 4 0 441.17 464.64 18.54 o 3 4 0 85.81 73.31 2.70 o 4 4 0 13.27 12.54 0.53 o 5 4 0 396.87 417.06 13.95 o 6 4 0 5.25 4.20 0.57 o 7 4 0 31.07 28.30 0.75 o 8 4 0 5.26 4.99 1.11 o 9 4 0 19.72 22.75 1.80 o -5 5 0 58.86 52.93 2.22 o -4 5 0 4.85 4.83 1.11 o -3 5 0 164.61 149.48 2.33 o -2 5 0 184.45 175.31 5.50 o -1 5 0 302.17 327.88 11.51 o 0 5 0 682.73 742.22 39.85 o 1 5 0 26.97 26.12 1.07 o 2 5 0 813.43 793.52 29.07 o 3 5 0 18.22 18.03 0.69 o 4 5 0 1140.02 1103.27 53.25 o 5 5 0 0.39 2.62 1.27 o 6 5 0 13.16 13.47 0.85 o 7 5 0 119.59 116.21 4.58 o 8 5 0 29.38 30.10 3.95 o 9 5 0 3.33 5.69 1.25 o -4 6 0 98.16 91.55 3.33 o -3 6 0 13.29 14.84 1.53 o -2 6 0 41.04 42.76 1.60 o -1 6 0 364.76 379.40 17.82 o 0 6 0 228.14 216.37 12.28 o 1 6 0 100.89 106.39 6.59 o 2 6 0 207.92 196.24 15.81 o 3 6 0 17.82 13.35 0.78 o 4 6 0 129.49 134.63 8.81 o 5 6 0 5.48 7.41 0.55 o 6 6 0 1051.35 1044.33 36.45 o 7 6 0 19.58 18.16 1.03 o 8 6 0 325.19 336.56 15.47 o 9 6 0 42.36 41.47 2.22 o -3 7 0 59.10 52.02 2.64 o -2 7 0 51.56 51.18 2.36 o -1 7 0 248.04 245.57 8.67 o 0 7 0 10.28 9.16 0.88 o 1 7 0 291.20 284.94 21.50 o 2 7 0 19.21 17.72 0.98 o 3 7 0 3.40 3.16 0.59 o 4 7 0 253.15 257.40 18.45 o 5 7 0 21.61 24.29 1.80 o 6 7 0 35.93 39.47 5.20 o 7 7 0 251.67 236.78 4.85 o 8 7 0 39.35 38.84 2.22 o -2 8 0 18.65 17.62 1.66 o -1 8 0 33.18 33.84 2.08 o 0 8 0 125.84 124.20 7.84 o 1 8 0 72.25 72.60 6.80 o 2 8 0 28.67 29.94 3.12 o 3 8 0 143.20 150.19 17.75 o 4 8 0 1.21 0.97 0.76 o 5 8 0 129.66 136.01 12.28 o 6 8 0 0.78 1.11 0.97 o 7 8 0 196.17 182.54 4.58 o 8 8 0 0.83 0.14 0.97 o 0 9 0 36.25 34.95 1.52 o 1 9 0 5.45 7.97 0.93 o 2 9 0 56.52 57.08 6.24 o 3 9 0 29.99 29.50 2.43 o 4 9 0 80.41 80.35 6.45 o 5 9 0 13.06 12.83 1.07 o 6 9 0 2.37 3.47 1.11 o -6 -9 1 35.90 29.96 2.22 o -5 -9 1 6.22 6.38 1.39 o -4 -9 1 34.32 38.08 4.30 o -3 -9 1 74.17 75.81 4.02 o -2 -9 1 21.38 20.11 2.01 o -1 -9 1 67.61 76.85 7.00 o 0 -9 1 183.59 196.41 4.85 o -7 -8 1 110.90 113.46 3.75 o -6 -8 1 46.95 45.77 2.36 o -5 -8 1 174.44 161.32 4.16 o -4 -8 1 0.68 0.38 0.53 o -3 -8 1 11.24 8.29 1.18 o -2 -8 1 100.10 104.99 6.66 o -1 -8 1 24.28 23.16 2.57 o 0 -8 1 40.16 36.28 2.57 o 1 -8 1 24.52 29.54 1.94 o 2 -8 1 47.48 45.08 2.50 o -8 -7 1 12.25 15.26 1.66 o -7 -7 1 40.74 38.70 2.08 o -6 -7 1 58.98 60.48 2.50 o -5 -7 1 183.18 183.84 13.87 o -4 -7 1 0.81 0.97 0.55 o -3 -7 1 439.67 432.39 44.73 o -2 -7 1 37.32 40.76 2.77 o -1 -7 1 153.42 155.86 9.43 o 0 -7 1 45.92 48.20 2.77 o 1 -7 1 23.04 23.74 3.05 o 2 -7 1 48.67 49.66 2.50 o 3 -7 1 18.70 16.51 1.53 o -9 -6 1 10.77 8.60 1.39 o -8 -6 1 196.31 201.78 12.14 o -7 -6 1 0.35 1.04 0.76 o -6 -6 1 194.82 181.59 2.59 o -5 -6 1 477.10 477.57 21.41 o -4 -6 1 8.42 7.30 0.57 o -3 -6 1 326.58 331.62 13.28 o -2 -6 1 555.09 546.14 19.87 o -1 -6 1 20.15 28.23 2.70 o 0 -6 1 57.66 52.92 1.66 o 1 -6 1 27.51 25.40 1.07 o 2 -6 1 128.35 128.31 3.47 o 3 -6 1 156.81 145.23 3.88 o 4 -6 1 17.61 17.62 1.66 o -9 -5 1 46.62 46.47 2.50 o -8 -5 1 1.53 1.88 1.11 o -7 -5 1 18.27 18.02 1.53 o -6 -5 1 499.19 483.66 10.20 o -5 -5 1 299.62 298.07 12.62 o -4 -5 1 618.36 605.86 22.29 o -3 -5 1 398.57 390.54 15.02 o -2 -5 1 777.40 784.38 41.36 o -1 -5 1 121.22 133.39 6.72 o 0 -5 1 43.41 46.16 2.17 o 1 -5 1 192.63 197.38 8.24 o 2 -5 1 153.29 154.28 6.52 o 3 -5 1 60.89 60.92 4.30 o 4 -5 1 16.32 18.12 1.03 o 5 -5 1 7.49 8.33 0.97 o -9 -4 1 114.93 120.95 3.88 o -8 -4 1 628.49 630.57 7.91 o -7 -4 1 161.56 163.62 6.87 o -6 -4 1 105.70 99.20 3.11 o -5 -4 1 121.46 133.49 5.90 o -4 -4 1 1365.38 1407.48 41.16 o -3 -4 1 2635.39 2781.70 101.25 o -2 -4 1 718.05 724.62 27.37 o -1 -4 1 33.38 30.92 1.57 o 0 -4 1 16.13 13.50 0.76 o 1 -4 1 63.05 56.48 2.43 o 2 -4 1 648.76 666.18 24.30 o 3 -4 1 19.38 17.34 0.88 o 4 -4 1 925.03 936.55 25.52 o 5 -4 1 7.62 6.43 0.78 o 6 -4 1 10.68 12.49 1.08 o -9 -3 1 93.95 100.15 3.61 o -8 -3 1 63.27 63.25 2.64 o -7 -3 1 535.90 534.53 4.38 o -6 -3 1 20.91 18.71 0.55 o -5 -3 1 393.10 376.76 8.32 o -4 -3 1 577.01 638.61 20.47 o -3 -3 1 51.21 57.22 1.72 o -2 -3 1 52.23 61.34 2.71 o -1 -3 1 6434.38 6320.55 575.23 o 0 -3 1 295.85 304.92 13.59 o 1 -3 1 351.77 364.84 15.28 o 2 -3 1 365.70 367.24 10.80 o 3 -3 1 0.89 0.62 0.29 o 4 -3 1 55.57 66.32 1.62 o 5 -3 1 173.29 164.63 4.44 o 6 -3 1 295.42 307.61 12.00 o 7 -3 1 36.18 40.12 1.62 o -9 -2 1 77.24 85.31 3.33 o -8 -2 1 39.11 34.68 2.08 o -7 -2 1 4.78 4.69 0.76 o -6 -2 1 296.53 301.50 5.93 o -5 -2 1 396.07 406.54 10.33 o -4 -2 1 19.96 19.63 0.45 o -3 -2 1 0.16 1.95 0.30 o -2 -2 1 0.82 0.42 0.42 o -1 -2 1 28931.31 23441.80 86.69 o 0 -2 1 2741.12 2764.55 85.71 o 1 -2 1 633.13 627.95 18.17 o 2 -2 1 192.51 162.12 5.14 o 3 -2 1 642.91 630.07 13.69 o 4 -2 1 3.87 7.42 0.69 o 5 -2 1 14.07 9.36 1.04 o 6 -2 1 90.35 91.98 5.48 o 7 -2 1 69.66 69.25 1.95 o -9 -1 1 0.07 -0.55 0.97 o -8 -1 1 92.03 101.53 3.33 o -7 -1 1 71.67 74.96 1.73 o -6 -1 1 193.77 176.21 4.29 o -5 -1 1 189.15 188.28 8.61 o -4 -1 1 91.29 89.30 2.36 o -3 -1 1 1368.08 1244.48 21.57 o -2 -1 1 2331.29 2172.54 45.50 o -1 -1 1 199.63 225.47 5.64 o 0 -1 1 218.93 236.59 8.16 o 1 -1 1 1922.43 1803.91 7.63 o 2 -1 1 218.18 221.43 5.61 o 3 -1 1 833.79 855.42 5.96 o 4 -1 1 242.91 233.20 7.43 o 5 -1 1 963.93 948.76 39.95 o 6 -1 1 283.32 261.35 3.28 o 7 -1 1 127.14 122.89 6.38 o 8 -1 1 59.26 57.75 1.91 o -8 0 1 198.06 202.24 4.85 o -7 0 1 175.35 180.29 4.37 o -6 0 1 189.89 177.05 2.49 o -5 0 1 242.81 207.05 8.03 o -4 0 1 734.79 730.30 17.10 o -3 0 1 1474.23 1522.23 27.34 o -2 0 1 2001.67 1861.59 40.05 o -1 0 1 41.83 31.92 0.37 o 0 0 1 172.62 202.23 5.85 o 1 0 1 1546.04 1398.15 27.59 o 2 0 1 377.31 429.74 7.58 o 3 0 1 1464.89 1505.23 34.42 o 4 0 1 1131.59 1167.15 39.93 o 5 0 1 0.61 2.39 0.49 o 6 0 1 743.29 737.10 7.21 o 7 0 1 152.69 152.20 3.12 o 8 0 1 80.70 81.44 3.40 o -8 1 1 123.11 138.02 4.16 o -7 1 1 140.83 137.12 2.54 o -6 1 1 29.64 25.71 1.12 o -5 1 1 13.05 11.79 0.55 o -4 1 1 2577.37 2748.49 96.54 o -3 1 1 29.51 57.90 1.88 o -2 1 1 3.98 8.16 0.46 o -1 1 1 84.87 84.77 0.79 o 0 1 1 1.06 1.97 0.27 o 1 1 1 953.49 945.48 28.22 o 2 1 1 5344.82 4931.61 109.01 o 3 1 1 219.43 269.19 1.37 o 4 1 1 569.68 596.95 15.10 o 5 1 1 1.40 0.42 0.23 o 6 1 1 1.37 0.11 0.90 o 7 1 1 14.67 15.20 0.98 o 8 1 1 26.69 23.54 1.22 o 9 1 1 37.59 41.15 1.66 o -7 2 1 2.66 0.97 0.59 o -6 2 1 69.84 70.76 1.81 o -5 2 1 171.28 158.78 2.40 o -4 2 1 97.78 107.25 1.71 o -3 2 1 717.93 777.04 14.29 o -2 2 1 883.11 872.29 14.57 o -1 2 1 2.32 1.59 0.18 o 0 2 1 1171.10 1158.97 22.22 o 1 2 1 363.17 376.83 12.97 o 2 2 1 1801.02 1675.39 80.02 o 3 2 1 589.81 572.72 19.61 o 4 2 1 19.31 13.45 0.82 o 5 2 1 7.86 4.67 0.56 o 6 2 1 10.10 12.36 2.50 o 7 2 1 63.47 60.21 1.62 o 8 2 1 2.10 2.36 0.69 o 9 2 1 35.61 34.71 1.52 o -7 3 1 16.43 24.86 1.32 o -6 3 1 88.49 78.54 2.01 o -5 3 1 10.14 9.63 1.04 o -4 3 1 449.65 417.93 6.64 o -3 3 1 436.40 416.10 4.77 o -2 3 1 809.79 991.29 9.56 o -1 3 1 911.84 989.97 16.22 o 0 3 1 161.57 175.09 4.31 o 1 3 1 408.04 425.15 17.96 o 2 3 1 16.45 18.14 0.84 o 3 3 1 1024.89 1010.48 49.86 o 4 3 1 90.60 97.35 4.47 o 5 3 1 456.51 460.62 14.28 o 6 3 1 32.83 26.52 0.71 o 7 3 1 50.47 43.57 1.07 o 8 3 1 101.56 99.57 2.50 o 9 3 1 15.89 16.09 1.66 o -6 4 1 111.36 135.14 7.00 o -5 4 1 269.84 265.22 8.25 o -4 4 1 63.23 74.45 2.64 o -3 4 1 41.50 40.57 1.32 o -2 4 1 382.92 410.17 9.52 o -1 4 1 29.30 29.33 0.67 o 0 4 1 0.21 0.80 0.40 o 1 4 1 4.62 4.21 0.25 o 2 4 1 37.62 39.36 1.69 o 3 4 1 0.94 0.36 0.20 o 4 4 1 11.12 13.88 0.53 o 5 4 1 1356.83 1384.15 59.66 o 6 4 1 111.16 111.71 3.44 o 7 4 1 250.93 234.12 3.34 o 8 4 1 28.29 27.95 0.96 o 9 4 1 112.57 114.99 3.61 o -5 5 1 177.27 158.13 4.16 o -4 5 1 135.90 120.26 3.47 o -3 5 1 12.26 13.08 0.66 o -2 5 1 116.99 117.10 3.44 o -1 5 1 67.96 72.54 2.45 o 0 5 1 262.48 291.82 11.86 o 1 5 1 43.01 34.30 1.17 o 2 5 1 54.50 55.04 1.60 o 3 5 1 266.48 251.21 10.24 o 4 5 1 5.26 3.30 0.37 o 5 5 1 0.07 1.53 0.32 o 6 5 1 73.34 70.85 3.69 o 7 5 1 16.40 18.73 1.11 o 8 5 1 213.44 202.88 2.40 o 9 5 1 186.32 192.94 4.58 o -4 6 1 15.26 15.40 1.39 o -3 6 1 0.22 0.97 0.69 o -2 6 1 292.55 269.12 14.63 o -1 6 1 213.55 191.79 5.96 o 0 6 1 5.90 7.73 1.53 o 1 6 1 182.42 173.77 7.84 o 2 6 1 113.91 120.82 7.14 o 3 6 1 302.08 306.92 22.82 o 4 6 1 290.47 289.12 23.93 o 5 6 1 4.24 6.02 0.69 o 6 6 1 470.49 482.17 19.07 o 7 6 1 34.89 35.92 1.32 o 8 6 1 6.36 5.55 1.11 o -3 7 1 22.63 26.77 1.94 o -2 7 1 318.82 310.85 5.69 o -1 7 1 311.83 291.35 14.22 o 0 7 1 10.46 9.85 0.83 o 1 7 1 23.79 24.11 1.66 o 2 7 1 501.25 488.65 31.14 o 3 7 1 29.68 33.85 1.25 o 4 7 1 162.85 163.00 14.29 o 5 7 1 93.19 96.99 3.61 o 6 7 1 0.60 3.12 1.39 o 7 7 1 193.96 208.75 12.69 o 8 7 1 62.85 69.77 2.77 o -2 8 1 222.27 216.25 5.27 o -1 8 1 11.16 11.18 0.98 o 0 8 1 72.36 70.53 5.06 o 1 8 1 35.19 33.88 1.87 o 2 8 1 1.68 1.79 1.04 o 3 8 1 104.86 106.16 8.39 o 4 8 1 1.29 0.00 0.55 o 5 8 1 31.72 33.47 1.53 o 6 8 1 160.04 163.49 7.91 o 7 8 1 8.64 10.54 1.53 o 8 8 1 18.54 23.44 1.94 o 0 9 1 4.20 2.74 0.73 o 1 9 1 9.87 9.59 1.04 o 2 9 1 131.28 130.54 7.49 o 3 9 1 4.43 4.56 1.80 o 4 9 1 85.02 84.82 5.90 o 5 9 1 10.48 13.78 1.12 o 6 9 1 5.95 7.55 0.88 o 7 9 1 38.91 39.53 2.50 o -6 -9 2 24.29 21.08 1.80 o -5 -9 2 1.90 3.75 1.11 o -4 -9 2 32.82 29.13 2.08 o -3 -9 2 164.55 172.76 13.80 o -2 -9 2 50.92 51.67 3.88 o -1 -9 2 67.10 68.53 6.17 o 0 -9 2 50.72 53.96 2.77 o -7 -8 2 0.53 -0.28 0.83 o -6 -8 2 53.67 57.98 2.64 o -5 -8 2 47.81 46.33 2.36 o -4 -8 2 227.03 206.95 4.58 o -3 -8 2 0.83 1.00 0.53 o -2 -8 2 38.25 42.34 3.61 o -1 -8 2 108.76 104.13 3.33 o 0 -8 2 11.63 13.29 0.98 o 1 -8 2 157.43 158.54 4.30 o 2 -8 2 65.16 65.75 3.05 o -8 -7 2 0.69 0.00 0.83 o -7 -7 2 228.66 215.41 4.85 o -6 -7 2 291.78 277.42 5.27 o -5 -7 2 54.36 55.76 2.36 o -4 -7 2 190.71 190.41 12.83 o -3 -7 2 575.62 550.90 34.68 o -2 -7 2 0.09 6.04 4.23 o -1 -7 2 2.97 5.09 0.69 o 0 -7 2 59.53 57.62 3.33 o 1 -7 2 11.06 10.26 1.25 o 2 -7 2 16.16 16.92 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