#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238494.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_2238494_Fobs loop_ _publ_author_name 'He, Guang-Ke' 'Song, Guang-Liang' 'Chen, Chen' 'Zhu, Hong-Jun' _publ_section_title ; 1,4-Dibromo-2,5-di-p-toluoylbenzene ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1444 _journal_volume 69 _journal_year 2013 _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 97.610 _cell_angle_gamma 90.000 _cell_length_a 9.8550 _cell_length_b 12.0640 _cell_length_c 16.3450 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8357 _[local]_cod_data_source_file hb7121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.78 _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 42.80 48.56 19.87 o 4 0 0 2674.19 3048.92 62.04 o 6 0 0 13.23 66.50 63.18 o 8 0 0 8483.38 8570.83 161.20 o 10 0 0 27.30 124.44 124.44 o 1 1 0 1544.64 1447.65 31.20 o 2 1 0 5520.48 5959.17 60.68 o 3 1 0 13334.22 11898.55 96.78 o 4 1 0 1603.74 1383.03 50.07 o 5 1 0 8820.94 8194.12 101.48 o 6 1 0 3120.34 2786.31 77.95 o 7 1 0 185.21 118.98 64.51 o 8 1 0 1.35 76.16 76.16 o 9 1 0 549.06 504.19 90.51 o 10 1 0 47.66 36.72 94.71 o 11 1 0 299.73 404.67 105.61 o 0 2 0 3785.50 4087.97 45.12 o 1 2 0 155.02 141.37 22.83 o 2 2 0 364.29 409.56 32.17 o 3 2 0 30437.47 29895.46 158.86 o 4 2 0 131.45 151.23 46.27 o 5 2 0 12529.74 12250.26 139.79 o 6 2 0 470.55 452.42 75.72 o 7 2 0 57.74 5.30 79.56 o 8 2 0 293.53 251.50 97.18 o 9 2 0 568.64 491.15 114.69 o 10 2 0 129.66 160.95 118.55 o 11 2 0 774.84 869.22 130.58 o 1 3 0 415.83 454.83 32.31 o 2 3 0 18201.69 19156.19 121.90 o 3 3 0 1214.95 1330.01 51.34 o 4 3 0 822.59 794.97 57.43 o 5 3 0 979.86 966.08 71.00 o 6 3 0 10656.95 10688.21 153.04 o 7 3 0 560.17 436.71 92.90 o 8 3 0 0.77 58.12 100.91 o 9 3 0 219.37 296.93 122.33 o 10 3 0 334.02 138.31 131.88 o 11 3 0 234.53 462.08 137.71 o 0 4 0 28840.59 26397.97 580.31 o 1 4 0 3313.91 3238.09 60.51 o 2 4 0 6.22 21.14 36.87 o 3 4 0 2071.32 2138.86 62.16 o 4 4 0 3725.77 4365.97 88.73 o 5 4 0 301.45 319.46 68.06 o 6 4 0 12.70 64.69 75.03 o 7 4 0 22.35 150.74 84.85 o 8 4 0 2040.35 1960.90 121.29 o 9 4 0 402.42 373.95 122.74 o 10 4 0 0.94 131.22 131.22 o 11 4 0 153.59 23.72 141.19 o 1 5 0 1426.80 1454.44 53.78 o 2 5 0 11.98 7.61 42.19 o 3 5 0 4966.61 5204.58 89.77 o 4 5 0 2.98 9.55 56.20 o 5 5 0 3286.96 3255.00 98.63 o 6 5 0 2.18 14.87 78.26 o 7 5 0 293.78 190.98 91.41 o 8 5 0 163.43 126.68 105.60 o 9 5 0 563.83 622.38 121.33 o 10 5 0 3.04 74.68 127.72 o 0 6 0 5397.46 5194.07 85.42 o 1 6 0 573.05 524.66 51.99 o 2 6 0 454.14 400.33 50.93 o 3 6 0 1023.89 914.21 62.77 o 4 6 0 69.88 97.57 62.78 o 5 6 0 1036.82 884.65 80.99 o 6 6 0 62.67 50.83 81.44 o 7 6 0 171.86 69.20 96.18 o 8 6 0 974.24 909.97 116.99 o 9 6 0 167.69 291.73 114.93 o 10 6 0 18.53 114.05 118.97 o 1 7 0 3.56 22.87 52.09 o 2 7 0 4976.17 4701.84 96.40 o 3 7 0 1041.00 1147.27 71.74 o 4 7 0 60.54 44.96 68.31 o 5 7 0 102.65 149.91 73.31 o 6 7 0 3505.91 3757.71 119.82 o 7 7 0 7.25 4.02 93.31 o 8 7 0 21.64 38.42 102.94 o 9 7 0 27.98 110.30 109.82 o 10 7 0 100.66 28.91 115.87 o 0 8 0 724.51 604.72 68.46 o 1 8 0 1838.95 1736.63 78.68 o 2 8 0 72.65 102.73 63.63 o 3 8 0 800.92 913.45 75.83 o 4 8 0 54.16 40.70 72.00 o 5 8 0 683.50 736.30 83.99 o 6 8 0 18.27 39.54 87.19 o 7 8 0 158.53 62.57 97.02 o 8 8 0 247.46 262.70 103.85 o 9 8 0 448.84 509.61 110.68 o 1 9 0 135.45 231.29 67.27 o 2 9 0 340.97 504.16 70.58 o 3 9 0 631.88 741.23 79.73 o 4 9 0 0.69 43.21 76.78 o 5 9 0 640.15 595.69 82.10 o 6 9 0 324.58 316.15 95.03 o 7 9 0 23.96 137.19 93.71 o 8 9 0 11.33 74.24 102.52 o 9 9 0 44.58 142.23 103.75 o 0 10 0 1603.01 1673.09 88.76 o 1 10 0 45.82 101.22 72.74 o 2 10 0 24.45 0.00 73.99 o 3 10 0 81.18 79.08 78.42 o 4 10 0 128.00 54.01 86.68 o 5 10 0 13.49 55.12 88.04 o 6 10 0 55.06 74.63 94.38 o 7 10 0 27.95 15.57 96.61 o 8 10 0 334.63 399.06 103.99 o 1 11 0 22.75 109.85 82.44 o 2 11 0 388.16 533.25 83.80 o 3 11 0 97.63 83.31 83.73 o 4 11 0 12.59 90.18 90.18 o 5 11 0 255.81 226.76 89.47 o 6 11 0 119.37 65.45 95.99 o 7 11 0 0.45 9.58 93.78 o 0 12 0 206.67 184.84 84.98 o 1 12 0 2.45 49.85 84.67 o 2 12 0 118.62 148.91 86.31 o 3 12 0 94.41 179.23 87.86 o 4 12 0 7.79 57.22 88.66 o 5 12 0 128.50 269.56 91.18 o 6 12 0 1.05 25.83 91.43 o 1 13 0 54.82 59.72 85.80 o 2 13 0 56.05 44.16 87.95 o 3 13 0 14.52 44.48 87.36 o 4 13 0 12.98 33.89 86.01 o 5 13 0 6.83 69.77 87.45 o 0 14 0 169.95 141.02 85.44 o 1 14 0 2.69 218.86 88.33 o 2 14 0 1.06 88.28 88.28 o -11 0 1 2.85 22.90 117.24 o -9 0 1 52.42 183.31 94.14 o -7 0 1 0.73 68.20 68.20 o -5 0 1 27059.30 27038.60 162.61 o -3 0 1 29.25 5.62 26.00 o -1 0 1 39.61 64.27 10.55 o 1 0 1 3.75 17.71 10.67 o 3 0 1 26880.62 24737.50 29.18 o 5 0 1 1.39 14.01 64.99 o 7 0 1 1798.91 1630.00 117.08 o 9 0 1 61.74 217.42 126.51 o 11 0 1 1104.89 982.82 164.42 o -11 1 1 307.39 357.53 133.49 o -10 1 1 104.13 72.26 123.15 o -9 1 1 0.17 100.15 107.49 o -8 1 1 2322.61 2431.43 116.59 o -7 1 1 2548.50 2708.24 102.04 o -6 1 1 173.54 240.88 64.77 o -5 1 1 468.01 557.52 56.62 o -4 1 1 1951.90 2162.77 58.07 o -3 1 1 9726.79 10486.07 87.49 o -2 1 1 7662.47 7759.76 64.01 o -1 1 1 1533.41 1799.63 27.80 o 0 1 1 12690.17 11856.22 161.41 o 1 1 1 1938.56 2137.47 32.35 o 2 1 1 3322.68 3625.52 51.88 o 3 1 1 65.53 100.80 36.92 o 4 1 1 7942.23 9167.86 107.93 o 5 1 1 3245.27 3663.13 93.89 o 6 1 1 4865.33 4623.77 119.87 o 7 1 1 0.76 47.57 86.24 o 8 1 1 727.57 750.65 94.29 o 9 1 1 1341.76 1198.23 103.62 o 10 1 1 69.86 9.35 98.31 o 11 1 1 131.50 76.61 106.20 o -11 2 1 119.78 115.42 153.03 o -10 2 1 896.96 791.39 151.07 o -9 2 1 47.26 51.55 119.76 o -8 2 1 1727.59 2104.00 123.54 o -7 2 1 7.40 101.30 85.64 o -6 2 1 140.36 100.39 73.70 o -5 2 1 3165.18 2969.43 84.36 o -4 2 1 787.63 532.66 50.32 o -3 2 1 714.50 827.35 43.03 o -2 2 1 13710.80 13518.85 97.65 o -1 2 1 1137.75 1175.36 33.08 o 0 2 1 9141.88 9467.83 237.74 o 1 2 1 25977.72 24544.40 465.33 o 2 2 1 120.84 156.92 31.06 o 3 2 1 3550.78 3774.43 69.47 o 4 2 1 3810.40 3715.71 80.29 o 5 2 1 297.83 273.37 62.26 o 6 2 1 4665.68 4631.05 115.76 o 7 2 1 307.18 349.22 91.95 o 8 2 1 1102.68 1249.05 118.94 o 9 2 1 18.83 126.69 126.69 o 10 2 1 6.06 50.19 135.01 o 11 2 1 287.37 621.00 138.27 o -11 3 1 1676.16 1633.82 164.50 o -10 3 1 127.62 147.17 142.45 o -9 3 1 28.28 191.56 119.19 o -8 3 1 365.76 312.02 109.98 o -7 3 1 3650.46 3331.35 125.42 o -6 3 1 1061.04 914.17 84.72 o -5 3 1 0.04 18.16 59.67 o -4 3 1 1263.16 1456.12 64.00 o -3 3 1 10212.19 10547.31 109.08 o -2 3 1 435.92 558.43 40.36 o -1 3 1 76.57 71.75 31.13 o 0 3 1 4629.17 5041.35 43.24 o 1 3 1 28595.77 26624.52 543.92 o 2 3 1 310.88 353.55 36.34 o 3 3 1 618.28 620.28 46.86 o 4 3 1 778.40 902.65 59.62 o 5 3 1 6241.60 6639.20 114.82 o 6 3 1 545.41 687.29 84.35 o 7 3 1 0.25 26.79 87.50 o 8 3 1 30.52 330.97 99.33 o 9 3 1 4112.43 4032.66 162.80 o 10 3 1 2.72 82.72 132.18 o 11 3 1 6.15 33.75 143.37 o -11 4 1 0.09 87.65 144.21 o -10 4 1 148.95 112.14 132.25 o -9 4 1 59.52 205.49 120.69 o -8 4 1 429.01 306.77 113.34 o -7 4 1 270.48 138.11 96.49 o -6 4 1 877.84 947.19 89.36 o -5 4 1 6958.85 6806.35 122.00 o -4 4 1 126.41 122.64 55.26 o -3 4 1 514.10 533.45 50.91 o -2 4 1 3121.19 3158.98 66.79 o -1 4 1 111.61 115.39 37.73 o 0 4 1 10145.66 9937.31 117.28 o 1 4 1 249.63 279.22 36.91 o 2 4 1 388.47 357.29 43.00 o 3 4 1 12660.82 12116.00 119.49 o 4 4 1 4380.24 4546.47 90.59 o 5 4 1 14.73 66.88 66.88 o 6 4 1 1983.90 2031.81 92.90 o 7 4 1 147.91 32.24 92.33 o 8 4 1 154.18 49.90 104.51 o 9 4 1 44.11 139.94 114.16 o 10 4 1 8.65 37.77 125.31 o 11 4 1 618.64 262.08 141.90 o -11 5 1 0.39 2.84 132.16 o -10 5 1 568.63 656.21 132.36 o -9 5 1 1.92 94.61 121.51 o -8 5 1 1414.78 1505.08 123.99 o -7 5 1 1.29 38.57 91.11 o -6 5 1 1141.88 1236.43 95.58 o -5 5 1 198.62 140.30 71.76 o -4 5 1 883.07 745.00 71.20 o -3 5 1 28.32 20.45 52.29 o -2 5 1 17770.36 18051.31 144.28 o -1 5 1 569.09 506.06 49.40 o 0 5 1 7390.07 6950.05 62.81 o 1 5 1 50.57 156.81 40.88 o 2 5 1 1468.92 1635.28 60.21 o 3 5 1 140.53 139.72 51.48 o 4 5 1 1906.34 1852.42 76.75 o 5 5 1 35.03 36.93 67.04 o 6 5 1 6863.89 6523.96 131.94 o 7 5 1 74.41 92.27 91.17 o 8 5 1 845.49 708.70 111.13 o 9 5 1 2.82 168.07 110.71 o 10 5 1 76.91 2.56 122.24 o -10 6 1 100.57 10.35 123.53 o -9 6 1 25.52 68.37 116.89 o -8 6 1 398.64 371.04 111.31 o -7 6 1 29.71 45.99 94.51 o -6 6 1 400.59 563.52 88.07 o -5 6 1 5984.08 6241.35 124.58 o -4 6 1 815.47 800.06 73.31 o -3 6 1 91.28 91.74 56.20 o -2 6 1 6302.77 6339.04 100.21 o -1 6 1 62.18 38.46 49.89 o 0 6 1 673.61 683.70 39.67 o 1 6 1 27.96 23.57 46.62 o 2 6 1 143.32 99.65 50.62 o 3 6 1 3889.84 3495.52 87.05 o 4 6 1 458.08 527.29 67.57 o 5 6 1 13.92 44.68 69.26 o 6 6 1 995.19 1123.94 91.55 o 7 6 1 7.88 66.38 87.21 o 8 6 1 107.73 103.20 101.41 o 9 6 1 4.07 48.24 108.36 o 10 6 1 0.03 26.79 114.37 o -10 7 1 12.55 147.44 112.90 o -9 7 1 20.84 73.41 108.45 o -8 7 1 175.60 126.41 108.21 o -7 7 1 1827.42 1570.13 111.64 o -6 7 1 43.99 16.01 85.96 o -5 7 1 5.53 135.60 73.76 o -4 7 1 47.31 105.07 68.32 o -3 7 1 1171.50 1274.84 73.12 o -2 7 1 945.86 987.47 68.69 o -1 7 1 210.23 310.32 57.03 o 0 7 1 772.59 714.39 89.82 o 1 7 1 8551.93 8651.11 113.69 o 2 7 1 450.74 436.01 61.71 o 3 7 1 24.41 13.09 62.15 o 4 7 1 113.16 185.32 69.37 o 5 7 1 372.51 461.48 78.12 o 6 7 1 329.66 392.21 86.34 o 7 7 1 22.64 160.77 93.72 o 8 7 1 1.06 0.00 100.03 o 9 7 1 752.25 764.84 117.02 o 10 7 1 24.62 92.15 112.40 o -9 8 1 89.85 84.92 103.86 o -8 8 1 178.65 160.56 103.73 o -7 8 1 53.26 125.70 91.46 o -6 8 1 501.21 681.88 90.29 o -5 8 1 425.55 410.00 76.75 o -4 8 1 320.58 329.73 71.72 o -3 8 1 110.32 99.46 66.87 o -2 8 1 1885.00 1829.83 81.93 o -1 8 1 105.58 179.40 64.44 o 0 8 1 2499.06 2515.93 135.88 o 1 8 1 208.23 174.71 64.37 o 2 8 1 359.34 226.48 68.32 o 3 8 1 763.37 534.51 67.08 o 4 8 1 2192.23 2214.96 93.14 o 5 8 1 12.00 26.39 76.32 o 6 8 1 1366.38 1342.35 102.21 o 7 8 1 1.23 136.90 95.69 o 8 8 1 240.35 193.54 102.82 o 9 8 1 35.76 109.17 109.17 o -9 9 1 55.54 99.77 99.77 o -8 9 1 53.83 175.36 89.03 o -7 9 1 133.27 206.81 91.98 o -6 9 1 1.93 65.85 83.43 o -5 9 1 16.44 29.36 77.42 o -4 9 1 18.85 53.97 73.52 o -3 9 1 455.24 549.94 76.39 o -2 9 1 452.58 341.75 73.37 o -1 9 1 17.30 69.41 69.41 o 0 9 1 413.20 333.23 50.10 o 1 9 1 736.31 705.43 76.74 o 2 9 1 159.35 123.15 72.29 o 3 9 1 61.13 39.71 73.85 o 4 9 1 549.74 457.48 85.45 o 5 9 1 232.15 121.66 82.01 o 6 9 1 753.97 672.65 99.71 o 7 9 1 56.43 56.11 98.21 o 8 9 1 92.87 147.47 100.47 o 9 9 1 214.36 274.36 104.67 o -8 10 1 0.63 72.08 85.66 o -7 10 1 66.16 168.08 85.02 o -6 10 1 11.91 67.35 81.27 o -5 10 1 1391.70 1219.59 94.49 o -4 10 1 0.31 117.65 75.05 o -3 10 1 71.81 119.37 73.93 o -2 10 1 64.83 18.21 74.35 o -1 10 1 925.49 759.90 81.96 o 0 10 1 0.46 56.42 52.33 o 1 10 1 68.51 70.19 75.68 o 2 10 1 377.74 403.39 79.65 o 3 10 1 969.40 1151.21 88.25 o 4 10 1 69.99 160.95 82.22 o 5 10 1 40.62 41.29 85.72 o 6 10 1 2.03 148.40 90.26 o 7 10 1 53.27 232.91 95.86 o 8 10 1 0.54 178.78 97.15 o -7 11 1 91.62 104.76 78.61 o -6 11 1 48.49 168.65 78.74 o -5 11 1 9.30 47.70 76.96 o -4 11 1 7.99 28.14 78.22 o -3 11 1 186.33 119.99 77.39 o -2 11 1 192.52 121.06 81.83 o -1 11 1 161.07 75.11 82.98 o 0 11 1 2064.88 2163.92 73.33 o 1 11 1 61.04 166.49 80.10 o 2 11 1 4.64 25.11 79.80 o 3 11 1 11.33 47.93 85.23 o 4 11 1 111.06 156.57 87.93 o 5 11 1 85.91 38.11 93.10 o 6 11 1 207.84 275.02 97.68 o 7 11 1 0.93 96.51 96.51 o -6 12 1 47.52 20.98 77.15 o -5 12 1 25.14 33.40 73.31 o -4 12 1 87.92 118.29 76.70 o -3 12 1 14.37 27.96 79.77 o -2 12 1 124.62 98.98 81.15 o -1 12 1 33.04 37.31 85.47 o 0 12 1 556.08 605.30 91.67 o 1 12 1 0.71 109.78 83.91 o 2 12 1 89.31 90.87 87.70 o 3 12 1 18.88 21.28 85.51 o 4 12 1 219.53 403.11 91.74 o 5 12 1 53.99 79.82 89.15 o 6 12 1 45.28 42.02 92.52 o -5 13 1 0.04 12.80 69.85 o -4 13 1 1.67 33.81 71.96 o -3 13 1 219.68 220.63 73.66 o -2 13 1 7.98 36.53 78.74 o -1 13 1 123.40 220.46 85.67 o 0 13 1 110.20 97.08 62.40 o 1 13 1 48.66 121.05 86.75 o 2 13 1 0.10 14.16 87.16 o 3 13 1 7.47 91.29 91.29 o 4 13 1 0.10 8.97 88.52 o -2 14 1 10.62 125.34 75.12 o -1 14 1 25.39 81.53 88.54 o 0 14 1 21.96 0.85 98.26 o 1 14 1 3.58 38.86 88.69 o 2 14 1 2.61 89.46 89.46 o -10 0 2 6348.91 5975.96 169.11 o -8 0 2 43.04 3.28 85.16 o -6 0 2 507.30 466.08 62.48 o -4 0 2 22.34 19.11 33.55 o -2 0 2 37266.64 33632.06 471.27 o 0 0 2 92.66 113.10 8.17 o 2 0 2 11097.29 11856.15 71.81 o 4 0 2 774.58 710.47 44.29 o 6 0 2 11358.28 11747.08 147.31 o 8 0 2 0.19 225.05 109.00 o 10 0 2 1688.78 1706.83 178.77 o -11 1 2 4.84 22.76 120.62 o -10 1 2 301.36 380.52 112.74 o -9 1 2 142.10 115.13 99.60 o -8 1 2 847.61 873.80 91.86 o -7 1 2 4061.92 4186.29 105.51 o -6 1 2 1.12 59.24 59.24 o -5 1 2 5890.39 5599.89 85.70 o -4 1 2 4753.45 5056.89 71.15 o -3 1 2 1197.17 1395.49 40.26 o -2 1 2 2978.25 3352.86 44.09 o -1 1 2 12622.42 13440.91 67.56 o 0 1 2 7497.02 7823.97 35.02 o 1 1 2 2586.05 2977.50 37.01 o 2 1 2 7580.11 8123.99 68.22 o 3 1 2 156.43 178.11 33.31 o 4 1 2 15310.36 16197.61 123.00 o 5 1 2 387.96 357.66 53.61 o 6 1 2 347.54 451.80 65.81 o 7 1 2 2197.84 2258.57 97.99 o 8 1 2 77.97 166.76 88.74 o 9 1 2 1479.54 1632.26 112.31 o 10 1 2 39.98 28.87 108.15 o 11 1 2 256.60 139.30 139.58 o -11 2 2 307.73 275.48 131.95 o -10 2 2 207.44 74.85 128.67 o -9 2 2 5.78 6.25 107.24 o -8 2 2 28.83 61.00 93.69 o -7 2 2 6032.63 6121.22 128.97 o -6 2 2 106.37 168.37 65.66 o -5 2 2 11816.77 12348.58 129.77 o 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