#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213652.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_2213652_Fobs loop_ _publ_author_name 'Zhang, Bo' 'Chen, Xiao-Chun' 'Chen, Xing' 'Wang, Cui-Ping' 'Zhang, Zhi-Qiang' _publ_section_title ; 2,3-Bis(4-bromophenyl)quinoxaline ; _journal_coeditor_code AT2290 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3013 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.752 _cell_angle_gamma 90.000 _cell_length_a 13.5822 _cell_length_b 7.6918 _cell_length_c 16.4816 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file at2290Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 29.06 42.40 4.87 o 4 0 0 11810.67 9863.96 184.54 o 6 0 0 26.92 41.27 6.08 o 8 0 0 5695.15 5407.31 106.15 o 10 0 0 2480.68 2722.00 58.56 o 12 0 0 5565.32 5375.08 141.52 o 14 0 0 516.34 510.96 36.29 o 1 1 0 258.42 278.94 7.82 o 2 1 0 1.44 0.00 3.29 o 3 1 0 31391.89 23676.25 506.43 o 4 1 0 1302.93 1251.77 25.88 o 5 1 0 23249.98 19476.48 284.95 o 6 1 0 1077.84 1134.52 19.06 o 7 1 0 2814.85 2622.11 39.88 o 8 1 0 136.95 129.39 8.72 o 9 1 0 2157.79 2123.93 39.02 o 10 1 0 62.54 87.44 12.29 o 11 1 0 529.42 516.12 21.08 o 12 1 0 620.29 570.97 25.55 o 13 1 0 1259.28 1250.79 39.52 o 14 1 0 239.86 283.60 25.42 o 15 1 0 93.29 41.39 24.21 o 0 2 0 85079.96 49485.55 1671.36 o 1 2 0 11722.65 10816.14 253.84 o 2 2 0 345.45 341.38 8.61 o 3 2 0 11772.91 10992.51 204.69 o 4 2 0 3481.11 3398.52 59.61 o 5 2 0 90.19 91.83 6.99 o 6 2 0 863.88 1016.89 21.82 o 7 2 0 768.27 826.54 19.01 o 8 2 0 1850.05 1778.99 36.37 o 9 2 0 3157.82 3073.26 54.44 o 10 2 0 360.74 382.79 22.56 o 11 2 0 90.04 122.26 18.51 o 12 2 0 1798.98 1715.73 45.09 o 13 2 0 299.32 280.62 23.39 o 14 2 0 170.26 183.66 25.04 o 15 2 0 47.91 80.44 25.06 o 1 3 0 2467.29 2426.41 68.87 o 2 3 0 2031.48 2129.49 41.64 o 3 3 0 8204.52 8069.52 141.65 o 4 3 0 5040.24 4590.26 79.97 o 5 3 0 3396.35 3201.40 63.21 o 6 3 0 375.35 362.35 11.81 o 7 3 0 1643.75 1601.40 32.20 o 8 3 0 1315.26 1318.72 33.99 o 9 3 0 1821.60 1782.32 46.27 o 10 3 0 24.95 16.63 16.51 o 11 3 0 0.72 0.00 17.69 o 12 3 0 72.79 87.83 22.30 o 13 3 0 718.01 720.91 57.01 o 14 3 0 725.38 647.99 35.11 o 0 4 0 2452.16 2400.52 73.96 o 1 4 0 10686.36 10086.34 187.67 o 2 4 0 1709.54 1776.57 36.14 o 3 4 0 7792.78 7745.86 186.49 o 4 4 0 205.31 227.04 11.03 o 5 4 0 32.74 46.36 8.07 o 6 4 0 371.25 404.04 17.19 o 7 4 0 4.96 8.68 10.68 o 8 4 0 585.31 658.94 49.45 o 9 4 0 4527.37 4321.12 140.13 o 10 4 0 569.98 605.86 43.88 o 11 4 0 247.29 305.32 27.99 o 12 4 0 350.78 336.25 30.05 o 13 4 0 678.28 795.23 41.27 o 14 4 0 16.33 0.00 29.98 o 1 5 0 39.14 30.35 7.30 o 2 5 0 334.06 311.31 11.40 o 3 5 0 221.35 205.39 11.45 o 4 5 0 5807.21 5569.40 118.87 o 5 5 0 115.55 114.64 12.82 o 6 5 0 148.03 112.93 14.65 o 7 5 0 209.30 212.91 17.89 o 8 5 0 1445.68 1434.03 61.03 o 9 5 0 394.85 352.56 33.55 o 10 5 0 1.56 0.00 20.13 o 11 5 0 10.47 7.54 23.36 o 12 5 0 15.49 18.51 25.94 o 13 5 0 4.53 47.15 28.24 o 0 6 0 574.70 651.42 29.83 o 1 6 0 823.97 758.49 25.97 o 2 6 0 57.86 85.53 11.47 o 3 6 0 305.38 376.55 16.22 o 4 6 0 558.94 508.29 25.81 o 5 6 0 106.38 81.33 16.31 o 6 6 0 406.30 378.24 21.32 o 7 6 0 5.32 0.00 17.41 o 8 6 0 96.27 140.09 20.61 o 9 6 0 222.78 205.58 22.33 o 10 6 0 3.12 6.19 21.78 o 11 6 0 121.46 140.32 24.81 o 1 7 0 42.49 33.21 19.34 o 2 7 0 249.19 242.49 31.84 o 3 7 0 115.20 89.23 29.17 o 4 7 0 989.57 804.59 56.63 o 5 7 0 132.64 142.69 24.81 o 6 7 0 43.88 20.00 21.25 o 7 7 0 130.96 131.75 26.15 o 8 7 0 375.29 307.34 31.29 o 9 7 0 2.06 3.10 44.04 o 10 7 0 34.45 24.04 31.31 o 0 8 0 54.91 57.22 33.88 o 1 8 0 38.98 0.00 60.19 o 2 8 0 88.21 66.06 24.63 o 3 8 0 2.72 0.00 22.21 o 4 8 0 197.57 200.88 27.86 o 5 8 0 65.40 37.86 26.91 o 6 8 0 122.39 88.42 28.44 o 7 8 0 51.66 42.64 26.74 o 1 9 0 18.73 23.75 41.48 o 2 9 0 16.97 23.10 26.16 o -15 0 1 137.40 173.26 32.09 o -13 0 1 3318.26 3110.28 92.00 o -11 0 1 3158.79 3139.81 87.41 o -9 0 1 6620.78 6416.58 125.64 o -7 0 1 1042.77 1105.11 28.29 o -5 0 1 1417.70 1282.76 27.25 o -3 0 1 3064.36 2945.03 73.26 o 1 0 1 18.12 18.89 3.63 o 3 0 1 11486.24 9230.12 371.34 o 5 0 1 1676.85 1800.12 36.55 o 7 0 1 5561.26 4862.53 95.46 o 9 0 1 5199.64 5237.66 103.97 o 11 0 1 5091.15 4765.27 126.30 o 13 0 1 293.01 302.67 30.23 o 15 0 1 529.38 541.26 61.05 o -15 1 1 32.85 68.63 23.13 o -14 1 1 3575.53 3421.68 82.45 o -13 1 1 7.65 0.00 21.20 o -12 1 1 232.71 234.09 20.64 o -11 1 1 7.60 4.08 15.00 o -10 1 1 326.99 330.84 13.68 o -9 1 1 303.82 304.51 11.31 o -8 1 1 3507.55 3190.35 51.69 o -7 1 1 77.08 111.39 6.55 o -6 1 1 10240.94 9154.11 129.51 o -5 1 1 6025.26 5618.64 76.25 o -4 1 1 10817.73 9609.07 152.36 o -3 1 1 1911.38 1972.61 56.40 o -2 1 1 7674.13 7216.48 204.47 o -1 1 1 284.77 305.00 10.15 o 0 1 1 570.73 554.30 14.05 o 1 1 1 3670.93 3639.95 87.83 o 2 1 1 23381.60 18238.05 459.58 o 3 1 1 219.03 219.38 6.45 o 4 1 1 30173.63 23735.81 401.68 o 5 1 1 18.70 38.74 4.70 o 6 1 1 1479.10 1279.75 21.03 o 7 1 1 968.17 905.27 18.14 o 8 1 1 5004.45 4601.38 87.23 o 9 1 1 70.58 62.69 9.04 o 10 1 1 167.83 157.41 16.30 o 11 1 1 0.63 0.00 14.57 o 12 1 1 1384.21 1384.00 40.92 o 13 1 1 368.83 368.79 24.39 o 14 1 1 11.01 0.00 21.97 o 15 1 1 27.31 43.85 23.81 o -15 2 1 60.20 43.74 25.11 o -14 2 1 215.07 176.27 25.09 o -13 2 1 2374.10 2211.90 55.82 o -12 2 1 11.19 0.00 17.77 o -11 2 1 4775.61 4501.52 103.66 o -10 2 1 5472.82 5229.25 128.89 o -9 2 1 3505.29 3484.49 67.77 o -8 2 1 23.63 5.79 8.94 o -7 2 1 645.83 695.34 20.79 o -6 2 1 163.76 161.99 15.51 o -5 2 1 357.67 324.98 17.01 o -4 2 1 976.58 1044.24 22.05 o -3 2 1 2442.73 2680.49 56.87 o -2 2 1 14800.50 13463.17 259.43 o -1 2 1 47077.02 34268.09 698.29 o 0 2 1 466.22 600.35 14.29 o 1 2 1 1446.86 1670.46 38.56 o 2 2 1 7286.17 7048.34 131.43 o 3 2 1 9393.14 8791.74 151.16 o 4 2 1 337.89 360.27 9.56 o 5 2 1 902.91 906.19 17.61 o 6 2 1 2007.62 2102.37 39.46 o 7 2 1 5677.11 5685.96 100.64 o 8 2 1 4608.96 4399.30 79.71 o 9 2 1 2300.15 2470.33 48.75 o 10 2 1 189.29 195.24 18.45 o 11 2 1 3971.88 3730.96 88.37 o 12 2 1 2328.27 2066.96 51.44 o 13 2 1 117.82 135.50 22.14 o 14 2 1 45.68 33.15 23.83 o 15 2 1 291.37 268.36 28.44 o -14 3 1 357.76 376.39 28.11 o -13 3 1 514.78 501.11 43.67 o -12 3 1 10.80 0.00 20.53 o -11 3 1 310.82 351.27 22.75 o -10 3 1 36.40 19.26 15.71 o -9 3 1 776.15 826.47 28.59 o -8 3 1 52.37 57.38 10.39 o -7 3 1 165.94 159.43 10.63 o -6 3 1 9518.64 9444.17 177.22 o -5 3 1 16685.70 15416.93 290.16 o -4 3 1 1305.97 1255.94 30.77 o -3 3 1 675.48 841.36 21.40 o -2 3 1 1217.60 1235.22 28.24 o -1 3 1 34.48 35.45 5.09 o 0 3 1 267.29 256.86 7.63 o 1 3 1 76.26 81.25 5.15 o 2 3 1 1487.81 1620.75 36.03 o 3 3 1 5384.32 5128.26 79.63 o 4 3 1 4059.35 3906.95 75.76 o 5 3 1 1035.91 921.50 28.10 o 6 3 1 1453.08 1518.85 27.64 o 7 3 1 3877.05 3893.57 76.46 o 8 3 1 1621.51 1599.45 36.21 o 9 3 1 93.27 74.64 22.60 o 10 3 1 658.26 678.30 29.40 o 11 3 1 1038.38 997.75 40.49 o 12 3 1 314.13 302.39 55.99 o 13 3 1 606.09 618.86 47.50 o 14 3 1 42.74 15.46 25.43 o -14 4 1 155.24 126.20 31.11 o -13 4 1 306.18 274.06 31.50 o -12 4 1 62.00 133.85 24.79 o -11 4 1 43.40 119.00 36.27 o -10 4 1 2197.12 2125.09 89.77 o -9 4 1 598.71 628.58 33.07 o -8 4 1 171.45 218.50 30.36 o -7 4 1 349.76 366.93 14.90 o -6 4 1 93.91 105.66 9.00 o -5 4 1 106.07 93.58 8.49 o -4 4 1 694.91 699.87 23.70 o -3 4 1 64.02 88.51 8.32 o -2 4 1 5158.97 5180.66 108.69 o -1 4 1 2200.40 2179.39 47.14 o 0 4 1 1725.43 1667.83 37.62 o 1 4 1 1626.71 1694.80 43.57 o 2 4 1 1061.39 1047.14 23.20 o 3 4 1 812.39 812.70 19.52 o 4 4 1 71.78 65.10 7.36 o 5 4 1 79.27 89.56 8.37 o 6 4 1 99.04 97.29 13.97 o 7 4 1 50.21 56.05 14.35 o 8 4 1 4046.75 3782.78 99.22 o 9 4 1 166.23 218.67 30.25 o 10 4 1 76.20 59.09 33.06 o 11 4 1 34.11 25.17 26.26 o 12 4 1 1947.15 1817.87 74.83 o 13 4 1 0.89 0.00 32.48 o -13 5 1 38.43 3.37 34.32 o -12 5 1 2.62 0.00 29.18 o -11 5 1 162.67 203.00 26.98 o -10 5 1 56.51 25.11 21.20 o -9 5 1 877.78 943.07 60.60 o -8 5 1 459.77 401.74 29.90 o -7 5 1 12.63 18.41 13.96 o -6 5 1 442.79 413.08 27.36 o -5 5 1 3352.45 3238.06 72.15 o -4 5 1 83.32 82.05 10.02 o -3 5 1 846.69 754.25 22.01 o -2 5 1 61.31 78.52 9.58 o -1 5 1 4.02 0.00 8.16 o 0 5 1 114.01 141.44 9.89 o 1 5 1 387.87 385.67 14.05 o 2 5 1 94.16 123.87 11.19 o 3 5 1 3837.21 3729.78 73.17 o 4 5 1 365.69 447.84 16.75 o 5 5 1 1925.74 1688.69 41.32 o 6 5 1 207.22 248.46 24.66 o 7 5 1 1240.30 1163.84 36.19 o 8 5 1 230.47 205.17 18.63 o 9 5 1 143.23 127.06 35.24 o 10 5 1 36.03 10.12 20.16 o 11 5 1 33.14 71.86 22.59 o 12 5 1 0.22 32.73 25.81 o -11 6 1 1.15 6.20 24.92 o -10 6 1 607.37 568.64 40.54 o -9 6 1 1.34 0.00 19.58 o -8 6 1 26.12 23.63 17.94 o -7 6 1 216.07 190.25 19.64 o -6 6 1 79.32 68.34 19.71 o -5 6 1 2.09 2.86 31.02 o -4 6 1 1030.52 1123.30 54.18 o -3 6 1 111.60 110.12 12.26 o -2 6 1 2181.36 2097.94 53.66 o -1 6 1 6.82 0.00 10.15 o 0 6 1 1253.56 1204.93 31.57 o 1 6 1 231.47 249.08 14.10 o 2 6 1 343.09 376.34 15.89 o 3 6 1 81.90 62.16 23.31 o 4 6 1 0.81 1.17 13.26 o 5 6 1 234.47 225.87 18.40 o 6 6 1 1.03 16.53 23.79 o 7 6 1 13.00 0.00 16.32 o 8 6 1 2560.70 2181.96 71.65 o 9 6 1 427.51 437.36 28.91 o 10 6 1 12.63 10.76 22.43 o 11 6 1 10.94 60.48 22.97 o -10 7 1 59.44 23.05 28.34 o -9 7 1 132.39 146.72 29.82 o -8 7 1 4.30 16.03 26.74 o -7 7 1 32.79 57.43 25.80 o -6 7 1 153.37 208.43 28.38 o -5 7 1 353.32 306.03 30.71 o -4 7 1 43.84 53.93 21.84 o -3 7 1 483.34 442.93 60.04 o -2 7 1 80.34 88.85 20.94 o -1 7 1 29.00 20.07 20.86 o 0 7 1 25.98 27.36 22.24 o 1 7 1 4.54 0.00 25.00 o 2 7 1 8.36 34.24 19.88 o 3 7 1 533.83 541.73 33.18 o 4 7 1 216.47 246.54 25.71 o 5 7 1 208.96 162.22 23.47 o 6 7 1 6.39 80.96 23.59 o 7 7 1 214.08 244.11 29.69 o 8 7 1 7.06 4.26 26.34 o 9 7 1 15.77 0.00 23.43 o -7 8 1 106.47 117.60 29.79 o -6 8 1 9.10 0.00 36.55 o -5 8 1 35.43 21.37 25.00 o -4 8 1 183.37 135.60 27.13 o -3 8 1 45.79 40.72 25.94 o -2 8 1 12.20 3.25 23.93 o -1 8 1 105.84 172.69 25.87 o 0 8 1 120.90 123.75 69.97 o 1 8 1 0.04 0.00 40.41 o 2 8 1 3.63 0.00 23.11 o 3 8 1 11.35 30.64 37.95 o 4 8 1 25.72 0.00 24.62 o 5 8 1 69.32 85.46 34.57 o 6 8 1 2.92 0.00 30.45 o 7 8 1 19.51 50.94 28.76 o -2 9 1 22.94 47.33 29.95 o -1 9 1 20.76 41.38 28.10 o 0 9 1 115.46 100.14 34.78 o 1 9 1 0.87 49.32 30.66 o 2 9 1 51.92 17.43 29.36 o -14 0 2 649.98 623.26 38.22 o -12 0 2 1393.97 1453.50 50.89 o -10 0 2 6654.73 6214.62 122.71 o -8 0 2 335.72 370.78 12.86 o -6 0 2 1783.53 1834.87 32.03 o -4 0 2 548.45 544.63 14.01 o 2 0 2 23696.68 17247.34 687.86 o 4 0 2 538.21 550.98 24.64 o 6 0 2 28738.09 24783.34 455.60 o 8 0 2 4663.17 4583.46 91.05 o 10 0 2 7244.01 6993.66 137.72 o 12 0 2 15.29 33.69 24.32 o 14 0 2 201.29 153.60 31.68 o -15 1 2 2654.24 2538.14 70.71 o -14 1 2 39.53 33.43 21.41 o -13 1 2 1.69 0.00 19.36 o -12 1 2 679.68 685.57 27.15 o -11 1 2 14.47 31.50 15.01 o -10 1 2 101.71 100.39 10.21 o -9 1 2 2544.91 2423.74 41.33 o -8 1 2 195.15 178.45 8.84 o -7 1 2 15446.28 13731.65 208.09 o -6 1 2 4508.16 4271.04 58.92 o -5 1 2 9652.71 8670.29 116.30 o -4 1 2 131.05 120.85 6.54 o -3 1 2 12294.93 11191.32 192.06 o -2 1 2 4759.85 4597.79 97.92 o -1 1 2 5823.68 5424.42 114.51 o 0 1 2 7822.89 7379.53 239.53 o 1 1 2 159.34 160.63 5.41 o 2 1 2 1421.14 1375.24 29.28 o 3 1 2 32288.81 24460.30 374.04 o 4 1 2 1020.95 1014.15 16.11 o 5 1 2 3178.09 3081.89 44.81 o 6 1 2 1812.55 1779.29 27.87 o 7 1 2 5872.41 5449.58 93.15 o 8 1 2 71.05 57.79 8.55 o 9 1 2 11.71 2.07 8.69 o 10 1 2 6.93 5.95 11.93 o 11 1 2 1138.41 1189.10 32.85 o 12 1 2 35.21 15.00 18.43 o 13 1 2 159.54 211.74 41.36 o 14 1 2 112.87 94.69 24.00 o 15 1 2 743.06 846.40 36.53 o -15 2 2 19.39 0.00 23.33 o -14 2 2 702.82 778.38 32.64 o -13 2 2 316.23 338.75 24.07 o -12 2 2 15.40 23.50 17.85 o -11 2 2 30.64 53.34 16.01 o -10 2 2 6910.36 6446.14 141.98 o -9 2 2 226.72 198.29 12.96 o -8 2 2 181.01 168.69 10.18 o -7 2 2 200.75 234.66 14.16 o -6 2 2 524.19 512.32 14.34 o -5 2 2 9.49 12.04 4.65 o -4 2 2 0.76 6.53 5.20 o -3 2 2 7866.86 7450.64 143.77 o -2 2 2 3084.74 3119.32 65.40 o -1 2 2 37465.05 29509.20 601.65 o 0 2 2 17701.00 15892.05 372.14 o 1 2 2 102.87 82.45 4.79 o 2 2 2 10566.82 9910.94 184.78 o 3 2 2 109.72 92.72 4.99 o 4 2 2 215.48 234.15 6.69 o 5 2 2 872.84 937.63 18.08 o 6 2 2 3494.04 3639.91 59.93 o 7 2 2 2683.24 2584.80 53.33 o 8 2 2 2063.11 2042.62 40.82 o 9 2 2 603.96 616.62 22.51 o 10 2 2 2984.02 2844.94 93.65 o 11 2 2 864.78 854.95 32.17 o 12 2 2 15.46 36.96 19.34 o 13 2 2 183.77 177.10 22.99 o 14 2 2 61.51 36.28 29.42 o -15 3 2 295.19 308.85 28.77 o -14 3 2 130.69 59.80 24.39 o -13 3 2 10.81 5.99 21.86 o -12 3 2 558.01 549.74 29.64 o -11 3 2 58.81 38.68 18.46 o -10 3 2 1263.47 1220.07 41.54 o -9 3 2 517.37 529.83 22.28 o -8 3 2 17.37 27.29 11.48 o -7 3 2 1537.58 1465.30 44.74 o -6 3 2 14803.34 13279.81 247.60 o -5 3 2 3103.33 3235.82 62.93 o -4 3 2 660.51 691.53 18.07 o -3 3 2 214.70 221.22 9.33 o -2 3 2 3971.06 4107.50 86.01 o -1 3 2 164.89 167.45 13.23 o 0 3 2 90.96 120.15 6.34 o 1 3 2 390.03 414.78 12.14 o 2 3 2 7594.70 7201.86 117.76 o 3 3 2 7629.79 7330.58 120.22 o 4 3 2 1768.99 1719.23 32.48 o 5 3 2 1684.41 1642.92 38.55 o 6 3 2 4602.85 4487.94 78.33 o 7 3 2 826.38 860.31 20.32 o 8 3 2 7.54 18.57 13.93 o 9 3 2 2.52 15.48 16.90 o 10 3 2 268.25 312.00 21.02 o 11 3 2 11.08 0.00 25.16 o 12 3 2 550.20 604.00 41.40 o 13 3 2 26.76 9.44 29.22 o 14 3 2 270.44 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