#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:16:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181156 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/35/2223553.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_2223553_Fobs loop_ _publ_author_name 'Ding, Jing-Jing' 'Zhang, Yong-Hua' 'Zhao, Bang-Tun' 'Qu, Gui-Rong' _publ_section_title ; 4-Bromo-5-[(2-bromoethyl)sulfanyl]-1,3-dithiole-2-thione ; _journal_coeditor_code SJ2640 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2479 _journal_volume 65 _journal_year 2009 _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 96.922 _cell_angle_gamma 90.000 _cell_length_a 4.7892 _cell_length_b 20.3810 _cell_length_c 10.8088 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file sj2640Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.17 _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 1 0 0 3224.85 3325.22 78.78 o 2 0 0 14139.77 14539.86 339.21 o 3 0 0 3318.93 3361.00 83.25 o 4 0 0 691.10 762.94 34.57 o 5 0 0 463.12 429.65 44.23 o 6 0 0 110.58 138.39 36.17 o 1 1 0 462.80 488.80 9.43 o 2 1 0 18417.67 17936.12 295.14 o 3 1 0 547.45 497.31 13.16 o 4 1 0 987.58 1049.32 29.85 o 5 1 0 15.54 1.50 34.60 o 6 1 0 10.72 25.84 22.18 o 1 2 0 5579.81 5802.61 95.77 o 2 2 0 1699.87 1818.66 32.27 o 3 2 0 932.18 965.78 20.48 o 4 2 0 1666.58 1619.09 36.33 o 5 2 0 381.98 371.98 28.46 o 6 2 0 1.42 1.83 22.92 o 1 3 0 14129.69 14042.05 231.08 o 2 3 0 946.07 958.03 18.36 o 3 3 0 3470.97 3466.01 60.51 o 4 3 0 997.32 957.89 24.87 o 5 3 0 55.71 67.04 19.00 o 6 3 0 58.73 48.12 24.07 o 0 4 0 9571.25 9499.94 253.76 o 1 4 0 13658.58 13487.55 221.75 o 2 4 0 2046.22 2004.25 37.76 o 3 4 0 7272.42 7420.94 124.88 o 4 4 0 114.37 132.45 9.83 o 5 4 0 8.50 17.00 16.79 o 6 4 0 131.68 132.51 26.78 o 1 5 0 5488.59 5543.11 91.97 o 2 5 0 7909.78 8112.77 134.60 o 3 5 0 3651.45 3680.40 64.08 o 4 5 0 56.47 63.46 8.75 o 5 5 0 337.30 360.45 29.00 o 6 5 0 1.43 -1.89 23.71 o 0 6 0 78694.73 56237.57 1500.12 o 1 6 0 1664.36 1646.20 28.57 o 2 6 0 4837.13 5015.35 84.39 o 3 6 0 4.93 4.02 4.92 o 4 6 0 377.74 389.66 14.86 o 5 6 0 35.17 34.18 19.02 o 6 6 0 46.00 82.47 24.58 o 1 7 0 4374.76 4466.86 74.70 o 2 7 0 10514.02 10373.82 171.72 o 3 7 0 11.94 4.47 4.93 o 4 7 0 15.25 11.25 8.06 o 5 7 0 89.89 92.46 21.34 o 0 8 0 5010.11 4844.01 131.88 o 1 8 0 767.70 764.25 13.23 o 2 8 0 1525.32 1600.03 29.23 o 3 8 0 17.77 21.27 5.48 o 4 8 0 2710.25 2595.26 54.55 o 5 8 0 348.82 333.50 28.55 o 1 9 0 5763.97 5936.73 88.72 o 2 9 0 237.22 252.16 8.04 o 3 9 0 1044.03 1027.72 21.62 o 4 9 0 1241.80 1176.74 29.30 o 5 9 0 100.65 154.10 23.54 o 0 10 0 1149.46 1211.33 36.76 o 1 10 0 12383.08 11641.30 172.23 o 2 10 0 1982.02 2023.01 36.35 o 3 10 0 7182.20 7172.37 121.02 o 4 10 0 6.32 5.81 8.41 o 5 10 0 27.01 22.23 30.16 o 1 11 0 7702.73 7305.99 115.18 o 2 11 0 728.51 758.98 17.77 o 3 11 0 2066.71 2041.71 38.27 o 4 11 0 37.09 34.01 10.37 o 5 11 0 505.06 562.39 52.80 o 0 12 0 2468.46 2409.78 69.28 o 1 12 0 3487.28 3431.72 55.92 o 2 12 0 10.94 11.49 4.41 o 3 12 0 1484.59 1497.30 31.98 o 4 12 0 167.40 202.09 14.14 o 5 12 0 7.28 16.75 30.11 o 1 13 0 3700.47 3401.24 68.20 o 2 13 0 2859.68 2747.52 46.30 o 3 13 0 5.99 -1.77 6.96 o 4 13 0 1.17 26.66 15.54 o 5 13 0 77.32 66.81 33.43 o 0 14 0 7975.35 7510.31 205.07 o 1 14 0 158.89 167.28 9.02 o 2 14 0 65.84 63.63 6.65 o 3 14 0 533.47 512.89 20.62 o 4 14 0 1136.81 1096.44 32.41 o 5 14 0 407.90 400.07 47.49 o 1 15 0 41.71 36.93 6.72 o 2 15 0 863.65 838.45 19.30 o 3 15 0 480.39 494.53 16.37 o 4 15 0 33.51 35.13 13.68 o 0 16 0 4054.58 3935.79 154.44 o 1 16 0 2171.01 2121.28 45.60 o 2 16 0 8.30 17.89 6.88 o 3 16 0 487.16 474.78 18.18 o 4 16 0 5.67 16.26 15.49 o 1 17 0 775.51 702.47 22.08 o 2 17 0 807.15 787.63 22.27 o 3 17 0 448.09 468.07 19.44 o 4 17 0 13.14 11.28 25.29 o 0 18 0 124.64 106.75 13.75 o 1 18 0 820.20 817.60 22.41 o 2 18 0 16.86 24.69 11.42 o 3 18 0 761.65 746.46 28.89 o 4 18 0 179.74 201.56 30.92 o 1 19 0 478.07 398.57 15.42 o 2 19 0 1236.91 1213.52 31.27 o 3 19 0 184.28 194.28 14.14 o 4 19 0 0.07 -2.57 17.42 o 0 20 0 2475.17 2453.91 75.59 o 1 20 0 2.99 4.29 8.33 o 2 20 0 179.01 169.12 12.44 o 3 20 0 314.93 343.24 17.60 o 4 20 0 134.48 133.26 29.11 o 1 21 0 227.71 237.50 13.77 o 2 21 0 812.58 794.07 25.00 o 3 21 0 542.51 496.43 25.59 o 0 22 0 2113.67 1991.96 94.99 o 1 22 0 118.17 126.62 11.76 o 2 22 0 51.00 50.52 11.94 o 3 22 0 5.88 4.69 15.51 o 1 23 0 289.15 248.28 15.50 o 2 23 0 311.24 340.13 19.58 o 3 23 0 12.76 15.66 16.22 o 0 24 0 1.41 -11.43 15.57 o 1 24 0 223.55 226.92 15.56 o 2 24 0 134.01 146.59 27.39 o 1 25 0 104.81 103.72 14.33 o 2 25 0 65.16 46.77 13.93 o 0 26 0 164.94 177.97 22.60 o 1 26 0 71.56 79.46 14.09 o -6 1 1 53.71 35.80 23.34 o -5 1 1 2.27 8.24 16.13 o -4 1 1 83.76 103.47 10.99 o -3 1 1 2219.92 2309.61 41.69 o -2 1 1 53.53 43.43 4.16 o -1 1 1 1702.77 1821.59 38.79 o 1 1 1 20.42 21.73 2.24 o 2 1 1 499.34 562.76 12.29 o 3 1 1 561.75 557.62 14.23 o 4 1 1 3654.79 3743.58 86.79 o 5 1 1 73.47 72.50 18.82 o 6 1 1 457.97 469.54 60.68 o -6 2 1 23.24 6.83 22.08 o -5 2 1 2933.54 2915.05 110.36 o -4 2 1 117.06 133.11 11.40 o -3 2 1 3758.69 3868.99 71.43 o -2 2 1 5413.96 5587.88 93.62 o -1 2 1 1970.81 2129.06 36.02 o 0 2 1 17.24 13.71 1.83 o 1 2 1 20431.98 20539.88 420.93 o 2 2 1 1287.52 1354.06 24.77 o 3 2 1 1569.99 1574.53 30.02 o 4 2 1 1098.31 1077.15 31.54 o 5 2 1 110.85 103.87 20.09 o 6 2 1 6.46 19.69 21.22 o -6 3 1 0.95 -16.07 55.52 o -5 3 1 2.39 8.77 17.92 o -4 3 1 2.34 -4.88 8.46 o -3 3 1 9.32 14.01 4.95 o -2 3 1 76.24 92.09 4.46 o -1 3 1 93.22 111.51 3.82 o 0 3 1 220.28 278.58 7.34 o 1 3 1 212.50 213.64 5.49 o 2 3 1 1168.46 1267.80 23.39 o 3 3 1 9.08 7.20 4.86 o 4 3 1 42.92 36.58 9.97 o 5 3 1 1.91 13.71 17.28 o 6 3 1 0.22 -15.57 21.40 o -6 4 1 2.55 -3.90 21.70 o -5 4 1 1351.65 1351.22 59.99 o -4 4 1 262.68 291.76 14.46 o -3 4 1 1848.44 1988.80 39.17 o -2 4 1 1746.88 1802.56 31.96 o -1 4 1 436.74 475.34 9.65 o 0 4 1 1041.30 999.15 17.47 o 1 4 1 7034.61 7329.98 121.53 o 2 4 1 3192.97 3212.10 55.02 o 3 4 1 1.86 4.42 4.97 o 4 4 1 1747.67 1605.33 42.25 o 5 4 1 19.62 28.22 17.04 o 6 4 1 2.39 17.05 22.13 o -6 5 1 27.84 -12.15 28.53 o -5 5 1 301.34 273.24 26.03 o -4 5 1 91.84 97.09 10.46 o -3 5 1 3895.15 3853.81 67.00 o -2 5 1 2750.59 2945.32 50.60 o -1 5 1 1716.71 1642.24 28.45 o 0 5 1 13946.39 13569.44 209.29 o 1 5 1 2503.19 2544.29 41.80 o 2 5 1 666.94 715.29 14.60 o 3 5 1 3202.88 3292.19 57.73 o 4 5 1 2686.97 2735.19 65.69 o 5 5 1 131.69 133.80 21.06 o -6 6 1 1.29 10.81 21.11 o -5 6 1 141.85 163.33 22.44 o -4 6 1 1198.40 1183.66 32.32 o -3 6 1 262.09 295.34 10.03 o -2 6 1 6785.70 6721.19 112.11 o -1 6 1 11815.73 11389.39 188.09 o 0 6 1 3320.70 3441.12 54.33 o 1 6 1 19726.09 19399.70 285.53 o 2 6 1 1483.69 1470.49 26.82 o 3 6 1 1042.51 1087.89 22.31 o 4 6 1 1542.97 1494.14 40.25 o 5 6 1 95.50 141.38 22.74 o -5 7 1 116.11 125.80 28.03 o -4 7 1 23.37 27.27 9.30 o -3 7 1 294.70 316.04 10.35 o -2 7 1 1012.39 1031.18 19.85 o -1 7 1 2199.33 2363.89 40.66 o 0 7 1 3985.22 3949.64 62.24 o 1 7 1 2403.72 2530.43 38.78 o 2 7 1 5454.75 5697.47 95.78 o 3 7 1 132.37 141.06 7.23 o 4 7 1 793.00 843.64 27.20 o 5 7 1 2.01 5.63 18.58 o -5 8 1 950.02 921.98 46.39 o -4 8 1 86.39 113.29 21.20 o -3 8 1 1879.45 1860.60 34.67 o -2 8 1 1363.57 1363.25 25.42 o -1 8 1 778.40 781.90 15.15 o 0 8 1 547.32 455.76 9.12 o 1 8 1 7808.62 8021.36 128.92 o 2 8 1 1065.33 1059.42 20.48 o 3 8 1 1828.57 1887.31 35.23 o 4 8 1 401.09 480.44 36.57 o 5 8 1 9.54 1.66 17.17 o -5 9 1 57.28 56.55 18.88 o -4 9 1 11.92 -9.12 10.29 o -3 9 1 493.17 526.83 14.01 o -2 9 1 2156.19 2287.24 40.50 o -1 9 1 412.17 455.92 10.35 o 0 9 1 4993.13 4678.96 84.02 o 1 9 1 719.69 626.27 11.41 o 2 9 1 1834.00 1866.19 33.69 o 3 9 1 1107.95 1080.99 22.52 o 4 9 1 84.34 109.72 11.72 o 5 9 1 66.56 41.07 20.53 o -5 10 1 27.70 19.60 26.66 o -4 10 1 317.88 318.12 13.35 o -3 10 1 118.76 132.39 7.72 o -2 10 1 209.65 193.42 7.13 o -1 10 1 1437.21 1472.53 24.92 o 0 10 1 1237.17 1112.82 24.76 o 1 10 1 1952.55 2024.56 39.19 o 2 10 1 117.98 114.87 6.02 o 3 10 1 289.63 308.47 10.55 o 4 10 1 0.07 -6.38 9.69 o 5 10 1 81.27 76.14 32.26 o -5 11 1 10.03 -1.69 28.82 o -4 11 1 4.60 -5.51 10.54 o -3 11 1 277.95 289.30 11.44 o -2 11 1 533.75 526.13 13.09 o -1 11 1 1169.13 1113.09 27.30 o 0 11 1 665.11 614.33 17.65 o 1 11 1 459.13 459.62 13.11 o 2 11 1 346.53 348.25 9.06 o 3 11 1 22.99 48.01 7.20 o 4 11 1 47.41 50.96 13.19 o 5 11 1 21.82 -13.24 25.79 o -5 12 1 30.84 29.52 30.16 o -4 12 1 147.51 161.03 14.57 o -3 12 1 81.69 65.96 7.95 o -2 12 1 5406.27 5378.01 97.83 o -1 12 1 1739.11 1677.20 29.16 o 0 12 1 3900.07 3734.04 73.83 o 1 12 1 4006.24 3830.51 70.00 o 2 12 1 94.89 93.64 6.12 o 3 12 1 724.10 751.06 16.83 o 4 12 1 402.28 373.03 21.08 o 5 12 1 1.99 33.08 28.36 o -5 13 1 5.48 -24.15 25.44 o -4 13 1 292.33 308.23 18.06 o -3 13 1 230.40 246.85 11.75 o -2 13 1 38.05 40.76 6.50 o -1 13 1 740.51 715.75 16.04 o 0 13 1 84.01 91.13 6.69 o 1 13 1 1130.42 1072.08 24.76 o 2 13 1 1651.18 1589.28 28.44 o 3 13 1 12.84 19.04 6.03 o 4 13 1 33.01 71.22 19.15 o 5 13 1 23.67 45.33 32.44 o -4 14 1 35.04 33.36 16.58 o -3 14 1 1.17 11.89 8.34 o -2 14 1 37.69 45.80 6.43 o -1 14 1 3076.47 2969.53 52.52 o 0 14 1 187.93 223.50 9.66 o 1 14 1 2363.12 2318.37 48.39 o 2 14 1 1628.03 1539.11 29.88 o 3 14 1 1052.01 1050.20 21.75 o 4 14 1 26.42 44.74 13.89 o 5 14 1 41.09 55.14 33.49 o -4 15 1 62.94 73.52 16.60 o -3 15 1 671.11 662.45 22.44 o -2 15 1 2152.41 2160.99 40.54 o -1 15 1 641.86 637.35 15.79 o 0 15 1 3663.82 3546.59 71.54 o 1 15 1 1412.09 1279.03 29.46 o 2 15 1 621.54 646.01 19.02 o 3 15 1 1171.07 1123.37 34.99 o 4 15 1 14.63 8.03 13.31 o -4 16 1 275.82 240.44 31.39 o -3 16 1 2.75 -8.39 7.36 o -2 16 1 1956.87 1898.81 36.73 o -1 16 1 862.10 845.97 22.40 o 0 16 1 283.10 290.57 13.09 o 1 16 1 2404.74 2293.60 48.69 o 2 16 1 308.44 271.21 14.21 o 3 16 1 175.16 213.33 16.24 o 4 16 1 77.98 138.39 17.17 o -4 17 1 0.52 -30.11 24.45 o -3 17 1 59.83 57.19 13.48 o -2 17 1 21.17 19.94 7.01 o -1 17 1 1.83 -6.16 6.90 o 0 17 1 120.98 116.64 9.07 o 1 17 1 132.94 160.17 14.05 o 2 17 1 60.61 53.45 9.52 o 3 17 1 127.29 132.55 17.41 o 4 17 1 257.41 251.30 19.92 o -4 18 1 9.60 7.76 27.25 o -3 18 1 23.88 24.64 9.03 o -2 18 1 829.03 811.83 20.43 o -1 18 1 447.99 459.31 16.74 o 0 18 1 1015.71 974.82 25.28 o 1 18 1 98.00 78.05 9.07 o 2 18 1 0.60 23.00 9.13 o 3 18 1 0.87 -18.43 12.29 o 4 18 1 127.56 139.32 18.31 o -4 19 1 227.83 257.13 38.27 o -3 19 1 22.31 19.92 11.22 o -2 19 1 40.29 40.79 15.83 o -1 19 1 218.88 230.61 12.44 o 0 19 1 120.38 120.93 10.20 o 1 19 1 692.39 608.89 19.45 o 2 19 1 79.28 84.93 10.63 o 3 19 1 113.88 113.23 15.61 o 4 19 1 1.61 -23.99 15.99 o -4 20 1 8.65 49.94 31.21 o -3 20 1 3.80 0.50 9.68 o -2 20 1 446.34 416.01 20.87 o -1 20 1 168.89 150.88 11.69 o 0 20 1 179.73 175.41 11.65 o 1 20 1 21.27 24.61 9.06 o 2 20 1 43.43 43.49 10.55 o 3 20 1 258.98 262.47 29.34 o -3 21 1 19.04 15.10 11.99 o -2 21 1 3.09 5.07 10.11 o -1 21 1 54.44 51.80 10.24 o 0 21 1 18.37 18.37 9.10 o 1 21 1 0.28 -9.04 13.75 o 2 21 1 49.55 41.55 11.05 o 3 21 1 33.76 50.16 14.97 o -3 22 1 247.27 227.98 16.80 o -2 22 1 147.69 165.31 14.26 o -1 22 1 28.72 36.31 10.76 o 0 22 1 112.19 97.82 11.65 o 1 22 1 6.65 -0.50 9.66 o 2 22 1 3.17 13.70 11.22 o 3 22 1 2.37 32.70 15.77 o -3 23 1 1.41 -0.59 13.37 o -2 23 1 77.67 81.73 13.07 o -1 23 1 6.70 8.72 11.07 o 0 23 1 168.53 184.18 17.07 o 1 23 1 6.36 -4.17 10.30 o 2 23 1 309.85 307.03 18.59 o -2 24 1 130.68 90.99 14.25 o -1 24 1 67.11 47.90 12.62 o 0 24 1 17.06 17.06 11.71 o 1 24 1 1.04 -0.09 11.36 o 2 24 1 18.41 1.38 12.24 o -2 25 1 9.23 -6.06 12.94 o -1 25 1 33.99 19.73 12.62 o 0 25 1 46.86 37.96 12.56 o 1 25 1 309.80 286.28 17.32 o -1 26 1 8.37 -18.49 12.33 o 0 26 1 36.70 52.40 16.98 o 1 26 1 10.33 10.66 12.57 o -6 0 2 27.97 -2.10 31.56 o -5 0 2 250.86 279.65 35.24 o -4 0 2 814.68 907.28 39.30 o -3 0 2 15044.43 15091.79 353.01 o -2 0 2 4850.61 5158.31 122.51 o -1 0 2 5023.76 5054.61 191.84 o 0 0 2 6089.46 6354.48 170.85 o 1 0 2 19210.82 18468.28 865.96 o 2 0 2 18984.80 18733.84 437.39 o 3 0 2 2695.03 2761.66 91.64 o 4 0 2 931.64 865.66 39.38 o 5 0 2 202.31 146.10 20.85 o 6 0 2 13.54 72.70 35.07 o -6 1 2 3.17 -9.39 20.90 o -5 1 2 319.29 300.48 36.76 o -4 1 2 23.39 17.20 9.21 o -3 1 2 512.65 559.00 13.77 o -2 1 2 118.47 152.84 5.43 o -1 1 2 79054.94 57394.56 1175.85 o 0 1 2 8846.11 8896.24 168.46 o 1 1 2 10584.38 10628.03 225.94 o 2 1 2 867.81 936.52 18.23 o 3 1 2 698.09 747.78 22.94 o 4 1 2 2561.52 2414.65 59.88 o 5 1 2 65.40 62.28 12.97 o 6 1 2 3.48 23.24 21.90 o -6 2 2 5.45 1.57 24.04 o -5 2 2 4.45 -2.42 15.95 o -4 2 2 579.35 551.75 20.56 o -3 2 2 1026.59 975.76 20.29 o -2 2 2 1292.37 1376.02 26.85 o -1 2 2 4599.68 4849.03 101.29 o 0 2 2 1720.13 1762.99 34.49 o 1 2 2 13002.10 12892.64 269.47 o 2 2 2 1153.47 1058.03 20.07 o 3 2 2 215.56 209.66 17.67 o 4 2 2 29.29 36.67 10.40 o 5 2 2 410.29 376.17 19.87 o -6 3 2 186.06 201.05 27.96 o -5 3 2 66.40 75.69 19.81 o -4 3 2 991.19 1012.59 29.63 o -3 3 2 101.35 103.13 7.77 o -2 3 2 15313.59 15073.04 248.89 o -1 3 2 2678.99 3139.14 52.96 o 0 3 2 5807.00 5902.65 103.67 o 1 3 2 44785.50 40595.82 744.44 o 2 3 2 2913.68 3024.53 51.90 o 3 3 2 8201.34 8197.05 154.56 o 4 3 2 103.77 95.08 12.02 o 5 3 2 182.70 172.13 15.72 o -6 4 2 51.86 78.55 44.69 o -5 4 2 22.94 23.99 14.42 o -4 4 2 4408.70 4291.03 95.26 o -3 4 2 66.03 66.37 5.72 o -2 4 2 82.09 94.99 4.97 o -1 4 2 9156.51 9167.34 151.13 o 0 4 2 9707.94 9706.87 169.54 o 1 4 2 13145.94 13313.42 218.80 o 2 4 2 1104.15 1210.35 22.61 o 3 4 2 1387.03 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