#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203484.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_2203484_Fobs loop_ _publ_author_name 'Crundwell, Guy' 'Linehan, Justin' 'Updegraff III, James B.' 'Zeller, Matthias' 'Hunter, Allen D.' _publ_section_title ; 2,3-Bis(5-bromothien-2-yl)quinoxaline ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o656 _journal_page_last o657 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.380 _cell_angle_beta 79.998 _cell_angle_gamma 62.033 _cell_length_a 8.8701 _cell_length_b 9.0664 _cell_length_c 11.1751 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.7467 _[local]_cod_data_source_file om6218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5brqn in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.94 _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 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4.02 2.97 11.96 o -6 2 0 1423.84 1456.80 51.67 o -5 2 0 6.12 7.21 6.67 o -4 2 0 759.87 797.42 29.19 o -3 2 0 6606.65 7530.62 241.80 o -2 2 0 3509.76 3992.55 223.68 o -1 2 0 412.40 443.26 20.05 o 0 2 0 2232.72 1916.70 63.42 o 1 2 0 1059.39 1224.42 49.07 o 2 2 0 7349.91 8436.99 302.56 o 3 2 0 3871.36 4260.24 136.52 o 4 2 0 2581.95 2446.41 79.24 o 5 2 0 1887.92 1892.45 72.83 o 6 2 0 3598.03 3439.65 130.27 o 7 2 0 795.99 750.13 34.02 o 8 2 0 6.01 3.25 8.82 o 9 2 0 35.87 39.99 11.70 o 10 2 0 125.06 139.02 19.49 o 11 2 0 90.15 124.71 19.22 o -8 3 0 266.39 205.72 40.74 o -7 3 0 225.73 201.02 34.61 o -6 3 0 359.89 316.03 35.49 o -5 3 0 73.05 80.53 11.10 o -4 3 0 4259.51 4996.11 163.43 o -3 3 0 292.59 316.80 15.32 o -2 3 0 1299.67 1201.17 41.75 o -1 3 0 2984.30 2891.65 164.62 o 0 3 0 55.54 48.62 6.06 o 1 3 0 3607.05 3785.93 122.60 o 2 3 0 250.28 240.38 9.66 o 3 3 0 1513.61 1657.00 54.18 o 4 3 0 131.26 119.65 6.41 o 5 3 0 817.26 998.31 33.93 o 6 3 0 8674.97 9120.99 292.08 o 7 3 0 156.55 164.55 9.61 o 8 3 0 1222.23 1252.48 54.27 o 9 3 0 1222.00 1297.66 57.20 o 10 3 0 460.69 519.86 29.70 o 11 3 0 38.82 60.64 15.25 o -7 4 0 91.42 16.04 30.57 o -6 4 0 141.65 89.38 28.57 o -5 4 0 166.72 163.95 31.99 o -4 4 0 2081.05 2133.96 74.13 o -3 4 0 663.75 623.43 26.22 o -2 4 0 3396.26 3072.12 102.14 o -1 4 0 338.43 285.57 17.05 o 0 4 0 10857.27 13034.38 438.46 o 1 4 0 833.24 725.83 26.44 o 2 4 0 1037.43 1154.66 43.26 o 3 4 0 3910.44 4204.07 135.41 o 4 4 0 5.56 7.37 3.50 o 5 4 0 32.80 29.68 4.70 o 6 4 0 224.95 222.77 11.76 o 7 4 0 186.00 185.86 10.33 o 8 4 0 2170.20 2191.49 90.39 o 9 4 0 320.28 301.40 21.32 o 10 4 0 906.72 1010.73 47.33 o 11 4 0 273.24 308.60 23.36 o -7 5 0 465.10 277.52 51.20 o -6 5 0 24.30 -26.84 26.84 o -5 5 0 564.52 565.53 49.55 o -4 5 0 0.52 -13.29 15.53 o -3 5 0 105.19 93.96 12.49 o -2 5 0 10.91 2.85 8.82 o -1 5 0 290.76 325.05 29.51 o 0 5 0 4551.86 5575.69 208.01 o 1 5 0 137.72 123.59 9.47 o 2 5 0 2744.33 2478.07 101.98 o 3 5 0 6818.41 6939.38 222.41 o 4 5 0 1145.52 1102.62 37.62 o 5 5 0 972.71 1015.91 34.86 o 6 5 0 572.82 546.81 20.43 o 7 5 0 233.66 234.24 11.68 o 8 5 0 109.91 112.23 11.94 o 9 5 0 138.45 142.60 14.09 o 10 5 0 329.67 362.69 22.70 o 11 5 0 92.55 103.78 16.37 o -6 6 0 719.29 656.32 67.55 o -5 6 0 345.84 298.64 29.83 o -4 6 0 9.04 -17.20 17.20 o -3 6 0 2020.48 2157.35 99.14 o -2 6 0 83.12 90.47 18.65 o -1 6 0 2.39 -2.53 9.37 o 0 6 0 15.58 17.28 8.63 o 1 6 0 1.20 1.29 6.70 o 2 6 0 2865.62 2491.75 83.00 o 3 6 0 4.32 4.74 5.28 o 4 6 0 2900.19 2627.90 106.08 o 5 6 0 1831.48 1574.19 65.08 o 6 6 0 438.77 402.10 16.39 o 7 6 0 1012.55 1004.98 35.40 o 8 6 0 48.33 45.46 8.65 o 9 6 0 46.57 49.93 10.37 o 10 6 0 0.12 0.09 9.24 o 11 6 0 82.34 87.85 20.49 o -5 7 0 57.79 36.40 34.61 o -4 7 0 380.19 411.38 36.20 o -3 7 0 557.91 669.02 42.06 o -2 7 0 74.74 72.55 20.15 o -1 7 0 1899.26 2552.89 196.28 o 0 7 0 434.09 510.42 29.92 o 1 7 0 283.94 321.80 17.39 o 2 7 0 14.34 12.15 7.37 o 3 7 0 149.47 123.25 9.96 o 4 7 0 1340.98 1054.79 65.93 o 5 7 0 103.95 97.60 8.46 o 6 7 0 971.04 818.43 36.87 o 7 7 0 468.41 454.70 19.55 o 8 7 0 262.13 231.29 22.36 o 9 7 0 638.25 614.81 43.40 o 10 7 0 18.97 20.88 15.33 o 11 7 0 28.38 29.86 17.58 o -4 8 0 175.40 176.94 28.13 o -3 8 0 133.83 158.38 28.72 o -2 8 0 613.37 815.16 47.61 o -1 8 0 1182.49 1504.00 70.68 o 0 8 0 5.77 15.73 13.97 o 1 8 0 1282.87 1364.05 49.69 o 2 8 0 247.26 232.31 14.31 o 3 8 0 675.26 616.88 25.16 o 4 8 0 138.76 108.25 15.55 o 5 8 0 12.20 11.37 8.52 o 6 8 0 265.60 210.59 37.39 o 7 8 0 4.01 0.71 8.39 o 8 8 0 724.15 679.05 68.55 o 9 8 0 407.25 416.82 34.78 o 10 8 0 27.52 35.22 16.95 o 11 8 0 470.31 486.09 40.79 o -2 9 0 140.49 181.27 42.52 o -1 9 0 39.31 61.78 32.52 o 0 9 0 676.70 862.86 69.41 o 1 9 0 1485.73 1743.00 112.79 o 2 9 0 400.30 378.41 37.08 o 3 9 0 1104.61 1015.60 47.86 o 4 9 0 188.33 167.01 17.06 o 5 9 0 821.58 623.28 90.70 o 6 9 0 1.15 -0.94 8.65 o 7 9 0 147.22 118.07 26.21 o 8 9 0 98.74 92.79 12.37 o 9 9 0 38.92 35.22 16.89 o 10 9 0 438.72 476.20 39.31 o -1 10 0 119.72 112.95 36.18 o 0 10 0 177.00 200.52 41.04 o 1 10 0 133.10 163.69 33.57 o 2 10 0 263.91 284.28 36.01 o 3 10 0 438.96 442.06 40.68 o 4 10 0 148.11 152.52 21.16 o 5 10 0 1065.04 933.29 59.79 o 6 10 0 36.00 27.80 10.95 o 7 10 0 37.44 35.60 12.18 o 8 10 0 570.00 570.95 44.83 o 9 10 0 37.27 42.69 18.21 o 10 10 0 139.28 155.72 24.75 o 1 11 0 13.25 0.99 26.78 o 2 11 0 87.78 72.05 26.18 o 3 11 0 244.81 229.59 33.92 o 4 11 0 745.39 617.56 48.51 o 5 11 0 243.43 185.22 26.40 o 6 11 0 8.61 6.47 11.74 o 7 11 0 1232.10 1123.06 128.95 o 8 11 0 4.91 3.03 10.65 o 9 11 0 53.67 57.36 20.08 o 5 12 0 59.14 37.61 20.63 o 6 12 0 2.08 9.06 19.50 o -6 -12 1 153.06 132.10 26.40 o -5 -12 1 27.12 33.81 22.63 o -8 -11 1 306.17 348.72 35.11 o -7 -11 1 1.61 -1.11 11.93 o -6 -11 1 178.40 186.37 26.00 o -5 -11 1 23.90 6.70 18.35 o -4 -11 1 0.21 -10.33 20.38 o -3 -11 1 295.90 322.95 38.15 o -2 -11 1 24.42 37.44 28.43 o -1 -11 1 285.44 341.17 45.85 o -10 -10 1 3.46 13.68 17.72 o -9 -10 1 1007.66 1070.31 71.89 o -8 -10 1 7.94 10.38 16.10 o -7 -10 1 127.36 120.82 15.76 o -6 -10 1 1645.02 1611.74 99.29 o -5 -10 1 145.28 146.84 17.40 o -4 -10 1 113.23 105.21 23.95 o -3 -10 1 185.99 246.78 33.98 o -2 -10 1 461.76 514.11 48.35 o -1 -10 1 790.94 937.00 74.03 o 0 -10 1 99.20 97.90 35.74 o 1 -10 1 307.58 364.74 52.82 o -10 -9 1 54.66 62.22 19.39 o -9 -9 1 13.64 9.06 14.75 o -8 -9 1 4.26 -1.15 14.26 o -7 -9 1 790.94 820.59 55.65 o -6 -9 1 32.17 38.23 11.06 o -5 -9 1 864.24 827.26 40.06 o -4 -9 1 381.40 356.75 23.52 o -3 -9 1 18.21 18.30 11.32 o -2 -9 1 956.90 1201.97 82.93 o -1 -9 1 296.71 343.50 36.95 o 0 -9 1 21.88 23.54 15.78 o 1 -9 1 69.60 95.16 21.48 o 2 -9 1 207.22 262.75 30.79 o -11 -8 1 65.03 80.35 20.35 o -10 -8 1 80.66 91.47 19.78 o -9 -8 1 721.52 732.96 50.68 o -8 -8 1 403.30 385.78 32.63 o -7 -8 1 12.10 8.47 8.10 o -6 -8 1 433.15 391.32 69.14 o -5 -8 1 179.63 181.01 24.43 o -4 -8 1 1379.38 1393.70 62.27 o -3 -8 1 2928.82 2359.10 137.02 o -2 -8 1 816.83 790.20 45.99 o -1 -8 1 13.61 19.05 12.10 o 0 -8 1 363.58 480.19 66.43 o 1 -8 1 12.54 10.70 16.63 o 2 -8 1 7.97 9.14 19.08 o 3 -8 1 4.75 10.91 21.99 o 4 -8 1 3.82 -22.82 22.82 o -11 -7 1 104.45 105.62 21.78 o -10 -7 1 990.33 930.60 61.64 o -9 -7 1 105.47 101.99 12.17 o -8 -7 1 1249.67 1183.73 51.54 o -7 -7 1 16.47 18.05 6.53 o -6 -7 1 4.02 7.51 6.25 o -5 -7 1 221.51 187.69 24.34 o -4 -7 1 103.76 87.89 11.42 o -3 -7 1 2864.11 2710.23 90.48 o -2 -7 1 11.28 12.24 6.96 o -1 -7 1 663.95 831.18 94.99 o 1 -7 1 1488.08 1977.69 117.79 o 2 -7 1 390.20 500.74 35.27 o 3 -7 1 531.46 643.94 48.80 o 4 -7 1 794.62 884.22 78.12 o 5 -7 1 154.31 159.66 29.29 o -11 -6 1 26.67 31.98 12.62 o -10 -6 1 383.58 411.81 24.36 o -9 -6 1 1324.67 1285.55 56.11 o -8 -6 1 441.05 445.58 23.66 o -7 -6 1 339.57 316.91 14.60 o -6 -6 1 10935.07 10481.51 377.38 o -5 -6 1 56.37 54.54 6.91 o -4 -6 1 116.45 106.97 9.53 o -3 -6 1 1064.24 885.61 50.68 o -2 -6 1 271.92 224.48 24.26 o -1 -6 1 1232.91 1191.11 51.38 o 0 -6 1 145.46 155.02 12.58 o 1 -6 1 548.21 612.36 42.49 o 2 -6 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3287.15 107.95 o 1 -4 1 875.86 774.72 35.66 o 2 -4 1 22.47 24.54 10.85 o 3 -4 1 638.25 661.35 30.90 o 4 -4 1 64.34 71.76 17.13 o 5 -4 1 988.29 969.52 91.69 o 6 -4 1 1527.66 1596.97 102.08 o 8 -4 1 145.44 70.21 38.81 o -11 -3 1 11.39 24.41 14.80 o -10 -3 1 718.07 780.11 49.71 o -9 -3 1 354.83 375.75 23.22 o -8 -3 1 147.93 190.01 15.29 o -7 -3 1 502.58 476.39 24.07 o -6 -3 1 110.80 117.95 7.65 o -5 -3 1 9.91 8.09 3.78 o -4 -3 1 105.44 88.82 5.85 o -3 -3 1 5370.27 6285.46 201.23 o -2 -3 1 957.05 1007.97 41.08 o -1 -3 1 560.97 619.22 36.44 o 0 -3 1 19291.45 19716.20 770.85 o 1 -3 1 140.82 137.24 8.39 o 2 -3 1 3164.95 3362.80 188.08 o 3 -3 1 4063.29 4468.99 170.26 o 4 -3 1 926.29 998.73 36.76 o 5 -3 1 67.63 65.60 10.40 o 6 -3 1 36.97 31.33 14.45 o 7 -3 1 129.41 111.91 30.19 o 8 -3 1 822.50 692.22 62.60 o -10 -2 1 916.16 950.90 65.53 o -9 -2 1 66.68 62.16 12.86 o -8 -2 1 1782.65 1749.68 74.11 o -7 -2 1 1232.54 1195.57 51.61 o -6 -2 1 3898.30 3820.54 215.77 o -5 -2 1 1424.44 1424.74 58.66 o 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o -9 0 1 142.28 151.43 18.80 o -8 0 1 11.76 17.79 11.64 o -7 0 1 277.59 255.49 18.12 o -6 0 1 1110.85 1041.81 45.73 o -5 0 1 75.94 65.46 6.32 o -4 0 1 6144.06 6096.58 195.55 o -3 0 1 1206.02 1228.03 40.53 o -2 0 1 7506.68 7797.42 304.96 o -1 0 1 7747.21 8767.70 519.77 o 0 0 1 38.50 42.80 4.46 o 1 0 1 2041.93 2111.06 83.48 o 2 0 1 31.57 32.30 4.71 o 3 0 1 1175.47 1184.74 52.36 o 4 0 1 413.00 353.36 13.58 o 5 0 1 379.25 355.74 14.42 o 6 0 1 1498.99 1466.23 49.95 o 7 0 1 116.94 110.18 12.88 o 8 0 1 1474.72 1506.81 90.06 o 9 0 1 547.40 596.57 76.28 o 10 0 1 161.19 161.35 29.97 o -9 1 1 703.14 622.81 53.37 o -8 1 1 2.90 6.71 12.55 o -7 1 1 888.26 854.77 54.21 o -6 1 1 1323.17 1246.66 54.80 o -5 1 1 1.76 2.24 5.11 o -4 1 1 606.94 616.56 22.67 o -3 1 1 43.71 44.08 5.14 o -2 1 1 7086.34 7492.84 239.51 o 0 1 1 2225.07 2563.09 101.22 o 1 1 1 3350.54 3755.11 282.79 o 2 1 1 3377.66 3674.29 134.36 o 3 1 1 3054.09 2930.44 169.64 o 4 1 1 3.87 6.45 2.82 o 5 1 1 28.50 30.17 4.56 o 6 1 1 365.77 356.62 14.71 o 7 1 1 1426.87 1409.09 48.39 o 8 1 1 1321.16 1362.95 147.15 o 9 1 1 67.40 76.81 14.47 o 10 1 1 326.11 353.49 50.86 o -9 2 1 144.86 126.61 35.24 o -8 2 1 623.97 575.84 51.26 o -7 2 1 1160.71 1111.57 59.40 o -6 2 1 16.60 14.21 11.28 o -5 2 1 383.81 402.57 18.49 o -4 2 1 249.75 279.88 13.66 o -3 2 1 1.37 4.05 4.49 o -2 2 1 12.11 6.77 4.79 o -1 2 1 564.56 682.79 29.23 o 0 2 1 3706.66 4631.27 257.08 o 1 2 1 493.08 482.39 45.68 o 2 2 1 6330.13 7240.30 231.41 o 3 2 1 5270.33 5481.60 175.72 o 4 2 1 11.32 19.49 3.33 o 5 2 1 2696.89 2747.23 104.39 o 6 2 1 0.57 -2.72 4.23 o 7 2 1 0.94 0.29 5.40 o 8 2 1 39.00 45.29 9.99 o 9 2 1 44.96 56.14 11.75 o 10 2 1 573.01 637.77 73.08 o 11 2 1 42.04 68.33 15.66 o -8 3 1 352.50 280.10 41.97 o -7 3 1 45.58 49.33 26.65 o -6 3 1 788.75 795.17 41.57 o -5 3 1 3357.19 3635.01 121.14 o -4 3 1 603.09 675.14 27.03 o -3 3 1 1504.64 1605.63 54.98 o -2 3 1 1187.95 1299.18 77.82 o -1 3 1 507.45 571.81 21.92 o 0 3 1 426.76 414.72 25.67 o 1 3 1 65.27 45.33 7.99 o 2 3 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