#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181306 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238402.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_2238402_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 3-(4-Bromophenylsulfinyl)-2,5,6-trimethyl-1-benzofuran ; _journal_coeditor_code NC2313 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1205 _journal_volume 69 _journal_year 2013 _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 101.478 _cell_angle_gamma 90.000 _cell_length_a 20.0084 _cell_length_b 7.1890 _cell_length_c 10.7804 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7476 _cod_data_source_file nc2313Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1222 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.69 _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 1301.36 713.09 91.11 o 3 0 0 6915.02 4218.53 308.02 o 4 0 0 916.39 819.74 49.43 o 5 0 0 3123.85 2522.38 127.54 o 6 0 0 13768.98 11883.25 535.89 o 7 0 0 6.88 12.05 2.92 o 8 0 0 1535.59 1400.47 61.47 o 9 0 0 669.92 700.81 32.30 o 10 0 0 2514.64 2354.96 103.26 o 11 0 0 12.37 20.62 4.72 o 12 0 0 4359.22 3932.10 170.82 o 13 0 0 2316.32 2141.52 104.27 o 14 0 0 2471.10 2479.34 121.49 o 15 0 0 1998.05 2022.70 108.00 o 16 0 0 161.74 206.71 16.07 o 17 0 0 7401.51 7316.08 378.91 o 18 0 0 2683.61 3022.44 157.76 o 19 0 0 810.26 986.72 55.70 o 20 0 0 737.70 882.87 50.96 o 21 0 0 130.19 187.73 25.79 o 22 0 0 517.68 609.50 39.80 o 23 0 0 680.55 779.98 49.33 o 24 0 0 161.59 203.08 18.50 o 25 0 0 662.85 778.81 43.03 o 26 0 0 482.50 628.09 40.10 o 1 1 0 0.38 0.66 1.81 o 2 1 0 487.63 467.78 23.31 o 3 1 0 16721.13 18526.95 806.09 o 4 1 0 6100.72 6406.16 239.47 o 5 1 0 2750.73 2806.79 104.57 o 6 1 0 36.16 45.39 2.66 o 7 1 0 159.58 107.75 4.92 o 8 1 0 4290.12 3950.22 126.89 o 9 1 0 6742.88 6036.57 230.51 o 10 1 0 1655.34 1450.75 53.67 o 11 1 0 30.05 22.94 4.00 o 12 1 0 11.64 7.99 3.03 o 13 1 0 1221.89 1022.02 35.02 o 14 1 0 3883.12 3710.30 134.31 o 15 1 0 1134.26 1100.74 36.35 o 16 1 0 4.75 5.92 4.20 o 17 1 0 64.92 86.53 6.31 o 18 1 0 13.17 13.11 5.09 o 19 1 0 407.34 403.11 16.42 o 20 1 0 3.66 5.10 6.21 o 21 1 0 75.98 92.92 8.26 o 22 1 0 694.68 776.72 33.61 o 23 1 0 290.35 336.90 17.37 o 24 1 0 3.53 4.89 8.82 o 25 1 0 1.48 0.71 9.42 o 26 1 0 39.10 29.52 11.95 o 0 2 0 47993.62 52034.02 3667.69 o 1 2 0 6094.60 6965.37 427.10 o 2 2 0 38.09 26.10 2.93 o 3 2 0 18297.01 19577.97 871.44 o 4 2 0 523.70 582.33 22.17 o 5 2 0 491.12 534.68 21.71 o 6 2 0 595.39 628.50 26.01 o 7 2 0 134.36 173.91 9.86 o 8 2 0 0.39 -1.55 1.95 o 9 2 0 270.13 261.93 10.60 o 10 2 0 52.98 44.29 3.32 o 11 2 0 991.77 989.18 32.78 o 12 2 0 1508.58 1490.65 48.65 o 13 2 0 8.34 6.64 4.05 o 14 2 0 507.41 510.09 19.88 o 15 2 0 1321.72 1358.05 52.61 o 16 2 0 162.49 152.86 11.51 o 17 2 0 1213.39 1165.57 56.36 o 18 2 0 6.14 10.02 7.83 o 19 2 0 54.18 49.50 8.78 o 20 2 0 208.37 216.11 13.48 o 21 2 0 2.13 -8.05 8.05 o 22 2 0 9.90 1.16 8.66 o 23 2 0 2.01 -1.60 8.87 o 24 2 0 32.90 29.01 11.65 o 25 2 0 89.72 117.72 12.49 o 1 3 0 183.17 215.64 13.15 o 2 3 0 744.32 878.56 54.09 o 3 3 0 8084.27 8688.23 476.12 o 4 3 0 944.01 902.23 46.58 o 5 3 0 5579.90 6042.53 252.18 o 6 3 0 2819.72 2834.52 104.17 o 7 3 0 1372.25 1458.74 52.28 o 8 3 0 5034.94 5007.35 184.59 o 9 3 0 5259.83 5453.38 245.88 o 10 3 0 2410.93 2418.62 106.45 o 11 3 0 983.83 984.18 42.14 o 12 3 0 264.07 306.67 15.43 o 13 3 0 560.27 557.71 35.88 o 14 3 0 2070.03 2158.12 99.65 o 15 3 0 84.58 123.52 14.77 o 16 3 0 1.54 -5.34 9.10 o 17 3 0 36.02 38.45 12.01 o 18 3 0 190.29 182.24 15.89 o 19 3 0 154.53 134.24 12.68 o 20 3 0 571.89 534.59 51.39 o 21 3 0 46.84 50.19 10.66 o 22 3 0 611.19 672.64 71.50 o 23 3 0 250.37 284.37 27.24 o 24 3 0 5.70 18.63 11.49 o 0 4 0 79.97 166.81 13.60 o 1 4 0 3164.92 3461.13 216.93 o 2 4 0 2411.96 2702.96 148.39 o 3 4 0 996.87 924.57 51.37 o 4 4 0 4521.61 4983.43 278.57 o 5 4 0 4483.95 4968.39 251.14 o 6 4 0 229.83 227.59 11.17 o 7 4 0 22.68 23.63 4.56 o 8 4 0 22.43 33.84 3.54 o 9 4 0 270.22 294.95 13.09 o 10 4 0 457.85 444.68 23.91 o 11 4 0 61.70 76.97 7.98 o 12 4 0 486.21 455.02 25.07 o 13 4 0 2801.83 2831.34 127.91 o 14 4 0 146.97 150.09 11.10 o 15 4 0 104.90 121.27 13.00 o 16 4 0 71.86 78.03 12.34 o 17 4 0 135.28 135.89 18.71 o 18 4 0 663.91 679.82 59.62 o 19 4 0 1130.56 1069.53 99.24 o 20 4 0 9.82 18.87 9.62 o 21 4 0 7.55 -3.25 9.89 o 22 4 0 335.62 349.96 42.43 o 23 4 0 209.75 258.86 25.47 o 1 5 0 503.65 506.88 32.77 o 2 5 0 29.71 20.97 4.65 o 3 5 0 920.84 988.28 62.13 o 4 5 0 1193.59 1263.88 70.57 o 5 5 0 189.74 195.09 16.92 o 6 5 0 1189.62 1140.35 83.16 o 7 5 0 182.22 166.79 16.28 o 8 5 0 81.08 69.55 11.09 o 9 5 0 317.53 326.82 28.36 o 10 5 0 405.35 395.49 33.89 o 11 5 0 39.40 47.65 12.98 o 12 5 0 35.15 43.53 7.33 o 13 5 0 41.01 55.66 8.95 o 14 5 0 77.04 52.10 10.29 o 15 5 0 49.53 68.43 14.09 o 16 5 0 37.25 32.91 9.25 o 17 5 0 13.49 16.01 13.88 o 18 5 0 554.38 571.42 44.89 o 19 5 0 136.63 158.36 24.55 o 20 5 0 707.02 694.55 141.20 o 21 5 0 72.52 64.61 14.87 o 22 5 0 8.81 15.61 12.77 o 0 6 0 185.41 364.43 51.69 o 1 6 0 305.85 277.60 25.21 o 2 6 0 1445.55 1346.87 122.03 o 3 6 0 186.98 233.29 44.24 o 4 6 0 382.34 379.12 38.68 o 5 6 0 435.85 462.33 46.43 o 6 6 0 96.88 73.31 16.20 o 7 6 0 15.57 3.74 17.52 o 8 6 0 8.35 15.30 15.34 o 9 6 0 124.03 203.47 63.51 o 10 6 0 39.01 19.45 18.20 o 11 6 0 5.78 -18.20 18.20 o 12 6 0 4.29 -7.62 20.74 o 13 6 0 251.31 228.89 36.85 o 14 6 0 12.90 34.05 25.08 o 15 6 0 177.04 221.82 51.25 o 16 6 0 159.47 176.94 38.00 o 17 6 0 324.56 297.46 83.22 o 18 6 0 21.21 54.43 32.14 o 19 6 0 361.85 312.39 118.26 o 20 6 0 1.00 -24.55 24.55 o 1 7 0 31.86 27.16 11.77 o 2 7 0 6.31 5.69 11.83 o 3 7 0 2.69 3.44 12.26 o 4 7 0 868.17 850.36 80.22 o 5 7 0 71.18 68.79 16.69 o 6 7 0 53.35 45.71 16.07 o 7 7 0 38.66 22.46 16.34 o 8 7 0 17.25 12.41 16.96 o 9 7 0 292.68 299.52 38.39 o 10 7 0 79.23 94.32 44.24 o 11 7 0 1.05 -18.72 20.69 o 12 7 0 40.22 18.21 23.84 o 13 7 0 102.21 82.88 38.98 o 14 7 0 75.30 32.52 28.03 o 15 7 0 182.34 175.51 37.73 o 16 7 0 10.33 11.31 28.91 o 17 7 0 5.39 -26.69 26.69 o 0 8 0 6.07 35.92 21.02 o 1 8 0 50.98 81.10 13.97 o 2 8 0 267.58 231.74 23.27 o 3 8 0 46.06 42.49 16.11 o 4 8 0 23.56 20.59 15.49 o 5 8 0 1.83 12.26 21.90 o 6 8 0 286.51 257.19 33.14 o 7 8 0 56.90 25.12 19.17 o 8 8 0 75.58 103.27 23.84 o 9 8 0 13.43 2.87 20.41 o 10 8 0 67.84 40.34 23.44 o 11 8 0 7.79 5.39 21.98 o 12 8 0 5.65 1.46 24.57 o 13 8 0 3.96 -13.63 24.63 o 14 8 0 1.21 -14.65 27.17 o 1 9 0 9.65 -16.11 16.11 o 2 9 0 43.26 34.17 18.58 o 3 9 0 0.43 -5.18 13.58 o 4 9 0 44.72 48.43 16.12 o 5 9 0 23.82 0.85 21.69 o 6 9 0 7.26 34.89 20.95 o 7 9 0 14.05 -3.98 24.53 o 8 9 0 6.83 -4.86 20.82 o -26 1 1 244.03 282.15 26.16 o -25 1 1 940.18 1152.56 57.69 o -24 1 1 121.63 140.75 12.02 o -23 1 1 160.94 194.43 11.73 o -22 1 1 14.31 13.85 6.80 o -21 1 1 713.53 822.33 32.33 o -20 1 1 397.29 486.48 19.39 o -19 1 1 1446.47 1469.29 51.87 o -18 1 1 715.67 703.97 31.08 o -17 1 1 24.56 11.63 5.31 o -16 1 1 21.04 31.53 5.10 o -15 1 1 907.51 806.59 35.16 o -14 1 1 0.60 -3.56 3.56 o -13 1 1 1.20 -1.09 3.28 o -12 1 1 238.60 194.99 9.94 o -11 1 1 3269.71 3222.16 112.14 o -10 1 1 448.46 363.29 13.71 o -9 1 1 1453.30 1310.41 47.34 o -8 1 1 14809.18 14592.95 493.11 o -7 1 1 5454.48 4934.33 169.39 o -6 1 1 10719.29 9914.03 322.14 o -5 1 1 3674.26 3829.99 123.66 o -4 1 1 18151.51 18935.69 638.77 o -3 1 1 64.28 62.52 2.43 o -2 1 1 19778.18 19995.70 865.69 o -1 1 1 9500.48 9941.80 427.94 o 0 1 1 6959.96 7511.07 306.48 o 1 1 1 43.98 62.23 3.00 o 2 1 1 173.94 198.67 8.24 o 3 1 1 4272.36 4545.14 176.21 o 4 1 1 533.04 588.24 25.27 o 5 1 1 619.67 630.15 23.59 o 6 1 1 1958.59 1940.57 70.66 o 7 1 1 7736.20 8335.57 267.71 o 8 1 1 2577.80 2668.47 81.30 o 9 1 1 682.09 571.32 18.44 o 10 1 1 4059.31 3824.24 118.44 o 11 1 1 8733.25 8143.28 270.71 o 12 1 1 1435.42 1206.03 41.06 o 13 1 1 4716.72 4152.49 147.73 o 14 1 1 133.07 138.71 7.06 o 15 1 1 751.48 648.88 25.74 o 16 1 1 2697.85 2534.84 84.52 o 17 1 1 338.19 323.00 14.94 o 18 1 1 455.81 457.45 18.87 o 19 1 1 16.04 35.77 6.69 o 20 1 1 102.31 137.78 10.22 o 21 1 1 116.99 124.46 10.63 o 22 1 1 1.44 10.80 8.58 o 23 1 1 414.57 482.83 23.92 o 24 1 1 302.50 391.05 22.66 o 25 1 1 29.09 55.85 10.53 o -25 2 1 17.23 17.84 9.85 o -24 2 1 140.29 188.51 13.60 o -23 2 1 3.12 1.22 8.36 o -22 2 1 58.33 45.04 9.09 o -21 2 1 355.83 366.45 25.62 o -20 2 1 876.30 837.52 47.89 o -19 2 1 29.16 6.84 6.87 o -18 2 1 671.37 678.07 26.87 o -17 2 1 1217.90 1220.41 46.92 o -16 2 1 2045.66 2001.25 79.43 o -15 2 1 2075.32 1901.37 67.03 o -14 2 1 653.93 577.80 24.92 o -13 2 1 235.03 232.76 8.50 o -12 2 1 3904.25 3883.93 122.46 o -11 2 1 7534.85 7494.05 225.50 o -10 2 1 5949.81 5990.21 197.22 o -9 2 1 969.51 975.89 30.79 o -8 2 1 300.23 383.97 13.17 o -7 2 1 2.84 -0.38 1.54 o -6 2 1 650.10 753.32 24.75 o -5 2 1 73.88 92.39 4.96 o -4 2 1 405.90 460.23 22.74 o -3 2 1 20251.73 20906.15 1058.83 o -2 2 1 26.09 33.87 2.06 o -1 2 1 4367.04 4534.29 304.11 o 0 2 1 2185.05 2301.11 128.27 o 1 2 1 10882.81 11148.63 524.11 o 2 2 1 13766.56 14354.89 619.08 o 3 2 1 13142.13 13183.97 610.48 o 4 2 1 3794.27 4110.33 154.11 o 5 2 1 3087.05 3275.15 138.08 o 6 2 1 2023.96 2015.61 81.18 o 7 2 1 6000.91 6071.30 272.82 o 8 2 1 3517.18 3597.65 149.40 o 9 2 1 218.21 234.86 13.71 o 10 2 1 606.13 579.14 22.98 o 11 2 1 451.66 457.72 16.80 o 12 2 1 116.60 115.04 5.90 o 13 2 1 467.76 425.04 18.56 o 14 2 1 3454.06 3217.98 120.93 o 15 2 1 1436.28 1304.10 62.78 o 16 2 1 1254.96 1268.10 59.43 o 17 2 1 40.65 40.37 7.45 o 18 2 1 84.76 72.53 8.93 o 19 2 1 445.06 449.15 26.51 o 20 2 1 866.86 933.39 45.95 o 21 2 1 968.08 1001.53 45.88 o 22 2 1 126.62 133.05 11.77 o 23 2 1 34.25 18.91 8.78 o 24 2 1 246.69 257.06 19.61 o 25 2 1 287.32 269.69 20.23 o -25 3 1 0.99 2.60 11.33 o -24 3 1 74.79 61.86 23.78 o -23 3 1 15.72 6.96 10.19 o -22 3 1 0.66 -9.57 9.57 o -21 3 1 0.31 10.04 7.27 o -20 3 1 168.67 141.59 15.67 o -19 3 1 0.41 5.19 6.62 o -18 3 1 257.04 266.26 20.61 o -17 3 1 124.44 130.97 9.27 o -16 3 1 282.40 282.34 21.88 o -15 3 1 342.58 314.65 16.71 o -14 3 1 7.33 9.38 4.16 o -13 3 1 191.78 184.61 8.96 o -12 3 1 985.44 976.55 35.95 o -11 3 1 13.31 8.56 3.34 o -10 3 1 834.40 866.18 29.63 o -9 3 1 557.80 638.51 25.21 o -8 3 1 14.30 8.66 2.64 o -7 3 1 1118.15 1136.50 46.31 o -6 3 1 1334.11 1430.38 91.10 o -5 3 1 48.67 55.74 5.01 o -4 3 1 1078.54 1073.35 67.17 o -3 3 1 1880.78 2094.40 129.06 o -2 3 1 3.98 12.27 3.03 o -1 3 1 144.43 169.25 11.36 o 0 3 1 4943.02 5725.11 401.06 o 1 3 1 0.17 6.78 3.09 o 2 3 1 25.14 31.86 2.55 o 3 3 1 96.65 127.68 6.16 o 4 3 1 64.10 85.52 4.16 o 5 3 1 151.94 182.62 6.21 o 6 3 1 571.31 575.06 21.45 o 7 3 1 128.85 181.09 8.40 o 8 3 1 207.57 232.60 10.08 o 9 3 1 80.56 81.59 5.71 o 10 3 1 4.50 8.57 4.50 o 11 3 1 247.19 234.19 12.08 o 12 3 1 1124.41 1062.20 45.58 o 13 3 1 56.41 64.63 7.65 o 14 3 1 504.87 455.91 31.21 o 15 3 1 96.03 92.18 9.14 o 16 3 1 8.68 11.37 7.99 o 17 3 1 1142.89 1108.00 54.63 o 18 3 1 25.52 7.73 8.88 o 19 3 1 5.92 25.44 9.58 o 20 3 1 521.84 505.47 40.42 o 21 3 1 78.44 71.31 11.99 o 22 3 1 73.53 82.38 12.88 o 23 3 1 25.16 17.88 11.77 o 24 3 1 3.55 2.00 10.73 o -24 4 1 281.04 253.75 28.94 o -23 4 1 2.57 8.41 11.04 o -22 4 1 4.85 -3.69 10.33 o -21 4 1 1.11 -9.50 9.50 o -20 4 1 90.07 82.80 13.26 o -19 4 1 231.58 266.42 25.22 o -18 4 1 96.03 109.48 21.87 o -17 4 1 69.08 81.37 18.15 o -16 4 1 147.59 135.61 13.20 o -15 4 1 457.20 434.12 44.73 o -14 4 1 206.62 220.74 18.31 o -13 4 1 45.89 43.86 12.27 o -12 4 1 1683.68 1628.45 86.94 o -11 4 1 2129.53 2097.52 111.54 o -10 4 1 1158.62 1192.97 57.24 o -9 4 1 148.79 160.32 11.85 o -8 4 1 6.41 5.13 5.72 o -7 4 1 1781.50 1900.34 106.17 o -6 4 1 51.82 61.27 6.13 o -5 4 1 122.31 129.98 9.88 o -4 4 1 370.90 391.43 21.82 o -3 4 1 9047.76 8963.33 545.79 o -2 4 1 297.81 301.72 17.98 o -1 4 1 234.12 217.50 12.38 o 0 4 1 211.34 173.97 12.21 o 1 4 1 1034.40 1058.34 66.01 o 2 4 1 2073.30 2070.95 126.90 o 3 4 1 845.08 855.90 47.88 o 4 4 1 136.29 124.48 6.97 o 5 4 1 341.39 340.08 13.43 o 6 4 1 485.47 522.35 20.32 o 7 4 1 1592.00 1658.15 61.76 o 8 4 1 842.76 872.03 35.89 o 9 4 1 272.37 285.26 12.76 o 10 4 1 7.49 5.86 4.66 o 11 4 1 70.35 70.16 8.02 o 12 4 1 154.02 180.08 10.46 o 13 4 1 284.28 316.12 16.34 o 14 4 1 2352.53 2434.56 106.79 o 15 4 1 287.20 300.37 17.93 o 16 4 1 496.07 540.17 31.29 o 17 4 1 82.32 83.91 15.34 o 18 4 1 156.62 173.83 13.55 o 19 4 1 138.95 144.37 16.36 o 20 4 1 80.20 71.59 11.13 o 21 4 1 293.69 284.10 21.45 o 22 4 1 1.16 -9.80 9.80 o 23 4 1 10.86 4.12 10.79 o -22 5 1 15.78 22.27 12.98 o -21 5 1 273.92 284.01 31.12 o -20 5 1 503.83 516.94 73.01 o -19 5 1 142.67 169.10 22.69 o -18 5 1 61.63 56.49 24.83 o -17 5 1 11.46 4.18 11.68 o -16 5 1 87.22 63.82 16.18 o -15 5 1 276.04 305.29 23.34 o -14 5 1 189.72 160.11 21.17 o -13 5 1 385.97 411.59 65.42 o -12 5 1 2286.02 2401.73 173.11 o -11 5 1 109.33 124.95 17.26 o -10 5 1 50.14 35.35 11.49 o -9 5 1 37.70 47.03 10.50 o -8 5 1 720.21 731.66 55.83 o -7 5 1 2554.90 2439.62 175.31 o -6 5 1 5644.32 5563.33 392.76 o -5 5 1 65.90 75.45 18.61 o -4 5 1 9.21 6.75 10.05 o -3 5 1 2091.69 2062.63 185.21 o -2 5 1 1547.19 1611.83 118.35 o -1 5 1 903.51 925.21 59.13 o 0 5 1 25.50 47.01 6.54 o 1 5 1 208.60 236.73 16.28 o 2 5 1 0.39 -4.48 4.48 o 3 5 1 648.99 739.45 45.87 o 4 5 1 250.24 297.73 18.26 o 5 5 1 496.86 528.53 30.64 o 6 5 1 2203.47 2416.19 134.22 o 7 5 1 69.95 58.32 10.01 o 8 5 1 24.13 24.09 9.13 o 9 5 1 518.66 559.15 35.20 o 10 5 1 603.38 610.71 40.55 o 11 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