#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/56/2225648.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_2225648_Fobs loop_ _publ_author_name 'Wan, Kun' 'Fang, Bo' 'Wang, Guang-Zhou' 'Zhou, Cheng-He' _publ_section_title ; 2-Bromo-2-(5-bromo-1H-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone ; _journal_coeditor_code LH5016 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o986 _journal_volume 66 _journal_year 2010 _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 104.916 _cell_angle_gamma 90.000 _cell_length_a 9.2728 _cell_length_b 9.3750 _cell_length_c 14.9819 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh5016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100316bm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.51 _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 1386.82 1177.25 28.24 o 2 0 0 4104.33 4100.39 136.65 o 3 0 0 4133.54 4724.08 159.18 o 4 0 0 33491.54 33846.10 1060.29 o 5 0 0 6332.58 6621.09 225.54 o 6 0 0 2343.41 2592.16 106.59 o 7 0 0 909.55 938.25 61.35 o 8 0 0 539.43 592.87 53.15 o 9 0 0 1556.94 1548.83 85.93 o 10 0 0 1.11 -11.66 37.65 o 1 1 0 9572.33 9925.68 152.38 o 2 1 0 1274.35 1219.10 23.70 o 3 1 0 936.44 857.53 22.42 o 4 1 0 1372.58 1366.70 41.54 o 5 1 0 5679.91 5297.57 105.30 o 6 1 0 1075.53 1056.75 44.84 o 7 1 0 11.84 9.37 20.15 o 8 1 0 2051.54 2160.80 72.04 o 9 1 0 172.53 199.14 30.65 o 10 1 0 644.45 658.67 44.93 o 0 2 0 54505.72 46829.91 1448.33 o 1 2 0 4131.15 4251.37 65.97 o 2 2 0 1180.29 1209.70 20.98 o 3 2 0 9861.90 9777.84 211.33 o 4 2 0 5473.54 6029.14 114.79 o 5 2 0 31.46 33.94 11.66 o 6 2 0 1812.81 1815.89 47.17 o 7 2 0 1207.42 1194.97 44.39 o 8 2 0 534.25 522.36 105.02 o 9 2 0 589.51 530.38 38.25 o 10 2 0 49.24 64.14 31.29 o 1 3 0 171.97 175.11 8.73 o 2 3 0 26160.58 26000.68 395.09 o 3 3 0 5555.32 5686.92 89.81 o 4 3 0 1570.40 1476.01 34.56 o 5 3 0 47.78 51.17 11.56 o 6 3 0 2576.84 2449.71 57.06 o 7 3 0 1879.05 1826.12 49.51 o 8 3 0 84.21 79.57 22.62 o 9 3 0 0.53 -8.18 47.11 o 10 3 0 1.42 33.45 29.38 o 0 4 0 365.56 370.05 19.86 o 1 4 0 10313.25 10937.35 168.17 o 2 4 0 2714.03 2859.90 58.87 o 3 4 0 11866.33 12121.11 187.15 o 4 4 0 261.08 205.94 19.40 o 5 4 0 2287.13 2230.53 68.32 o 6 4 0 820.47 780.36 28.50 o 7 4 0 676.35 672.40 30.62 o 8 4 0 1274.74 1205.67 42.06 o 9 4 0 1.62 -19.07 22.24 o 1 5 0 885.18 889.69 19.18 o 2 5 0 8339.60 8647.93 154.00 o 3 5 0 313.22 278.41 16.40 o 4 5 0 265.21 233.76 14.10 o 5 5 0 492.76 499.43 21.71 o 6 5 0 1751.93 1692.73 43.91 o 7 5 0 473.65 465.41 25.94 o 8 5 0 30.85 8.06 18.89 o 9 5 0 41.98 0.78 23.31 o 0 6 0 929.12 919.75 39.06 o 1 6 0 122.35 205.14 39.39 o 2 6 0 10.15 0.57 8.28 o 3 6 0 5.95 10.99 10.52 o 4 6 0 606.30 627.82 23.49 o 5 6 0 124.02 106.14 15.21 o 6 6 0 283.51 292.95 21.70 o 7 6 0 1.87 -7.45 17.00 o 8 6 0 0.71 -26.73 20.68 o 1 7 0 2392.81 2300.65 64.11 o 2 7 0 1160.31 1173.34 30.57 o 4 7 0 33.27 36.77 16.69 o 5 7 0 680.16 712.12 28.49 o 6 7 0 371.94 372.41 31.43 o 7 7 0 192.81 203.53 23.01 o 8 7 0 28.47 66.24 26.86 o 0 8 0 2746.54 2668.70 61.48 o 1 8 0 192.97 192.52 14.39 o 2 8 0 10.15 18.63 11.76 o 3 8 0 35.56 37.70 16.40 o 5 8 0 1134.20 1170.13 133.11 o 6 8 0 22.91 25.01 20.70 o 7 8 0 35.03 36.69 21.47 o 1 9 0 150.06 147.79 13.22 o 2 9 0 24.12 28.66 27.63 o 3 9 0 500.09 544.73 46.64 o 4 9 0 11.43 71.77 60.15 o 5 9 0 40.07 75.63 31.66 o 6 9 0 21.21 50.42 34.27 o 0 10 0 28.58 59.43 31.05 o 1 10 0 214.66 197.67 40.16 o 2 10 0 5.75 -0.61 30.11 o 3 10 0 465.77 461.37 45.05 o 4 10 0 0.40 36.90 34.09 o 1 11 0 146.73 142.08 36.43 o -10 1 1 133.53 77.20 28.78 o -9 1 1 12.37 22.90 25.82 o -8 1 1 530.84 625.76 38.27 o -7 1 1 700.69 728.15 87.76 o -6 1 1 1828.30 1768.91 136.40 o -5 1 1 192.94 228.15 16.90 o -4 1 1 288.90 241.94 15.73 o -3 1 1 7430.91 7287.46 114.19 o -2 1 1 3478.83 3613.82 57.16 o -1 1 1 605.39 660.81 10.53 o 0 1 1 1895.15 2025.07 28.14 o 1 1 1 220.80 230.96 6.05 o 2 1 1 14624.97 14500.96 260.86 o 3 1 1 4603.81 4680.93 89.78 o 4 1 1 67.93 67.22 10.72 o 5 1 1 1088.92 1107.55 57.67 o 6 1 1 1271.44 1272.43 48.99 o 7 1 1 623.59 656.79 37.22 o 8 1 1 2.57 -1.37 22.30 o 9 1 1 12.51 37.68 27.89 o 10 1 1 150.48 223.82 36.85 o -10 2 1 369.23 358.50 35.61 o -9 2 1 569.83 661.85 43.79 o -8 2 1 575.66 552.74 62.64 o -7 2 1 177.57 173.19 19.76 o -6 2 1 2679.60 2744.18 62.59 o -5 2 1 5303.67 5502.54 107.65 o -4 2 1 3959.41 3822.67 63.26 o -3 2 1 4135.36 4087.55 65.42 o -2 2 1 6279.70 6414.38 114.59 o -1 2 1 1135.35 1195.45 19.92 o 0 2 1 1211.41 1225.91 20.32 o 1 2 1 8008.60 8649.14 155.39 o 2 2 1 119.08 169.15 9.61 o 3 2 1 6926.79 7010.61 130.36 o 4 2 1 693.32 649.32 21.83 o 5 2 1 4704.81 4828.13 96.97 o 6 2 1 27.10 13.79 13.90 o 7 2 1 745.43 711.82 60.86 o 8 2 1 2062.25 2065.71 111.22 o 9 2 1 375.10 481.01 37.83 o 10 2 1 63.21 66.24 33.62 o -10 3 1 29.17 18.01 29.84 o -9 3 1 110.34 117.68 33.98 o -8 3 1 321.97 308.93 24.31 o -7 3 1 1025.64 927.33 34.92 o -6 3 1 452.44 467.48 22.19 o -5 3 1 164.80 194.94 10.19 o -4 3 1 509.93 524.33 15.53 o -3 3 1 3947.10 4054.30 65.04 o -2 3 1 1045.52 1079.69 32.50 o -1 3 1 5918.06 6293.31 97.51 o 0 3 1 5213.03 5515.08 99.99 o 1 3 1 3547.58 3508.78 79.98 o 2 3 1 3074.58 3201.07 61.29 o 3 3 1 6260.32 6691.40 124.45 o 4 3 1 0.03 -4.62 8.28 o 5 3 1 480.67 489.66 22.17 o 6 3 1 634.16 629.85 27.34 o 7 3 1 594.22 626.98 29.66 o 8 3 1 54.59 42.21 26.92 o 9 3 1 2.06 -0.06 26.17 o 10 3 1 1.75 -40.86 29.59 o -10 4 1 2.73 -7.60 30.96 o -9 4 1 138.55 109.99 24.03 o -8 4 1 1.49 11.89 19.55 o -7 4 1 33.00 10.87 17.65 o -6 4 1 70.94 61.08 24.05 o -5 4 1 84.55 93.04 12.28 o -4 4 1 63.01 80.85 14.28 o -3 4 1 22.32 26.14 5.14 o -2 4 1 238.60 278.36 8.91 o -1 4 1 642.98 596.69 12.93 o 0 4 1 2569.78 2768.83 52.72 o 1 4 1 12.53 24.51 5.57 o 2 4 1 13.85 21.74 3.66 o 3 4 1 81.29 84.58 9.49 o 4 4 1 247.32 242.24 14.27 o 5 4 1 25.71 35.42 11.94 o 6 4 1 20.91 13.07 14.64 o 7 4 1 10.31 -2.33 16.52 o 8 4 1 42.12 32.85 21.89 o 9 4 1 6.11 -28.91 27.36 o -9 5 1 18.74 8.18 21.85 o -8 5 1 386.47 377.81 27.02 o -7 5 1 516.20 475.44 25.55 o -6 5 1 826.06 807.13 29.01 o -5 5 1 13.62 -2.44 11.43 o -4 5 1 153.52 158.87 12.75 o -3 5 1 1230.58 1267.33 47.05 o -2 5 1 1571.23 1518.37 31.99 o -1 5 1 1909.16 1954.34 33.74 o 0 5 1 567.64 539.34 13.10 o 1 5 1 1668.77 1728.61 36.33 o 2 5 1 1715.84 1683.99 51.85 o 3 5 1 101.63 111.68 18.08 o 4 5 1 646.29 683.92 23.13 o 5 5 1 1036.37 900.16 28.63 o 6 5 1 791.78 702.01 43.69 o 7 5 1 471.69 453.98 27.06 o 8 5 1 121.53 92.69 22.95 o 9 5 1 190.81 243.39 29.74 o -9 6 1 504.17 476.28 44.91 o -8 6 1 174.74 157.07 22.98 o -7 6 1 8.02 0.09 16.92 o -6 6 1 319.00 311.80 26.78 o -5 6 1 1433.12 1427.00 38.52 o -4 6 1 2448.33 2513.38 165.19 o -3 6 1 212.25 262.19 24.85 o -2 6 1 243.41 234.66 10.11 o -1 6 1 1776.93 1688.75 30.89 o 0 6 1 7298.47 7768.87 122.24 o 1 6 1 534.12 544.75 14.56 o 2 6 1 11.94 6.41 9.60 o 3 6 1 2034.02 1960.01 44.49 o 4 6 1 1648.51 1664.04 40.86 o 5 6 1 539.49 536.25 24.20 o 6 6 1 1.52 25.04 23.17 o 7 6 1 32.09 27.12 20.08 o 8 6 1 334.22 334.00 38.82 o -8 7 1 134.69 170.01 41.30 o -7 7 1 56.11 55.12 20.71 o -6 7 1 47.64 41.74 17.12 o -5 7 1 14.70 -11.17 14.33 o -4 7 1 135.35 160.86 17.20 o -3 7 1 402.17 490.22 240.31 o -2 7 1 795.54 789.19 24.05 o -1 7 1 113.80 107.38 8.91 o 0 7 1 379.56 405.65 13.96 o 1 7 1 362.26 362.78 17.50 o 2 7 1 925.59 983.89 258.24 o 3 7 1 164.62 208.79 32.12 o 4 7 1 16.28 16.35 14.08 o 5 7 1 165.73 171.94 18.33 o 6 7 1 89.88 62.40 18.29 o 7 7 1 72.31 100.30 32.64 o 8 7 1 114.64 99.28 24.99 o -7 8 1 2.93 48.64 31.07 o -6 8 1 17.98 -13.31 28.56 o -5 8 1 110.13 131.85 28.61 o -4 8 1 30.45 32.18 62.40 o -3 8 1 96.54 128.83 35.05 o -2 8 1 1.21 9.47 11.14 o -1 8 1 19.42 23.41 9.41 o 0 8 1 121.56 139.01 11.61 o 1 8 1 34.62 15.71 9.43 o 2 8 1 50.36 51.38 22.97 o 3 8 1 1.34 23.65 15.80 o 4 8 1 299.72 354.45 38.13 o 5 8 1 36.91 43.12 18.51 o 6 8 1 7.30 30.83 20.43 o 7 8 1 16.18 62.56 23.42 o -6 9 1 304.75 437.02 192.92 o -5 9 1 44.93 54.75 63.34 o -4 9 1 19.22 -13.35 31.70 o -3 9 1 1172.30 1103.56 60.41 o -2 9 1 140.78 163.60 31.40 o -1 9 1 281.33 298.14 18.43 o 0 9 1 1.00 -14.88 12.66 o 1 9 1 446.01 414.84 21.05 o 2 9 1 329.34 386.35 50.08 o 3 9 1 403.63 408.34 27.90 o 4 9 1 0.08 -16.12 19.67 o 5 9 1 223.82 229.83 28.67 o 6 9 1 158.33 165.87 46.83 o -4 10 1 201.18 320.37 47.11 o -3 10 1 3.48 -4.17 32.03 o -2 10 1 38.19 36.51 20.70 o -1 10 1 482.38 472.85 42.57 o 0 10 1 556.97 602.86 34.01 o 1 10 1 107.65 121.20 24.45 o 2 10 1 6.73 -10.32 22.72 o 3 10 1 270.01 344.22 73.69 o 4 10 1 260.61 204.65 40.18 o -1 11 1 44.89 29.50 32.92 o 0 11 1 6.02 -28.52 34.80 o 1 11 1 120.64 112.79 29.48 o -10 0 2 78.56 122.56 42.71 o -9 0 2 1167.85 1146.46 73.95 o -8 0 2 2443.89 2592.21 113.89 o -7 0 2 400.32 548.20 48.00 o -6 0 2 5876.13 6009.06 209.89 o -5 0 2 2594.94 2976.98 77.67 o -4 0 2 18451.80 18571.25 328.13 o -3 0 2 169.90 150.36 9.74 o -2 0 2 32401.77 28777.44 500.57 o -1 0 2 54.01 46.83 2.43 o 0 0 2 16489.76 15388.33 327.65 o 1 0 2 1638.55 1807.09 40.95 o 2 0 2 24444.18 23456.24 731.59 o 3 0 2 5519.36 5096.10 169.76 o 4 0 2 1239.64 1193.90 54.98 o 5 0 2 4432.20 4417.24 157.40 o 6 0 2 5.71 -2.72 25.52 o 7 0 2 2627.14 2774.76 118.20 o 8 0 2 11.02 8.34 33.20 o 9 0 2 241.49 188.87 43.55 o 10 0 2 196.15 227.83 53.81 o -10 1 2 173.35 219.91 71.11 o -9 1 2 2.93 -30.06 23.39 o -8 1 2 231.97 317.69 30.20 o -7 1 2 3805.12 3993.90 129.94 o -6 1 2 142.33 178.42 17.29 o -5 1 2 41.68 67.36 8.76 o -4 1 2 277.23 230.12 10.05 o -3 1 2 36418.92 33962.78 458.07 o -2 1 2 12239.74 11787.18 160.17 o -1 1 2 1108.92 1182.96 19.47 o 0 1 2 157.61 195.50 4.28 o 1 1 2 16318.09 15520.45 297.70 o 2 1 2 18857.26 17949.92 274.68 o 3 1 2 7673.70 7624.92 175.20 o 4 1 2 456.42 433.78 26.67 o 5 1 2 0.91 4.71 13.73 o 6 1 2 4106.85 4330.37 161.61 o 7 1 2 42.38 17.67 21.01 o 8 1 2 188.47 200.79 28.44 o 9 1 2 159.22 169.99 30.86 o 10 1 2 555.14 488.15 42.53 o -10 2 2 0.40 -23.30 25.90 o -9 2 2 45.18 52.23 26.61 o -8 2 2 112.58 108.89 20.12 o -7 2 2 159.74 166.85 18.90 o -6 2 2 615.57 597.85 20.08 o -5 2 2 8661.30 9203.78 162.84 o -4 2 2 551.95 576.60 15.09 o -3 2 2 484.33 456.81 11.45 o -2 2 2 15864.85 15688.75 212.73 o -1 2 2 27164.43 26316.04 395.96 o 0 2 2 1468.88 1408.76 20.73 o 1 2 2 8419.02 8903.08 137.18 o 2 2 2 7324.57 7669.51 119.39 o 3 2 2 56.07 53.75 6.16 o 4 2 2 4416.99 4657.41 92.12 o 5 2 2 1652.07 1686.23 44.05 o 6 2 2 54.11 79.16 19.33 o 7 2 2 750.87 750.20 67.93 o 8 2 2 946.63 912.25 46.11 o 9 2 2 23.59 29.58 28.27 o 10 2 2 124.52 225.51 35.32 o -10 3 2 434.15 416.26 44.84 o -9 3 2 19.04 26.14 20.25 o -8 3 2 777.49 732.13 33.14 o -7 3 2 32.43 12.50 15.64 o -6 3 2 4544.08 4284.90 113.77 o -5 3 2 17.18 20.84 7.71 o -4 3 2 8442.34 8671.79 135.94 o -3 3 2 722.48 729.90 15.56 o -2 3 2 519.73 498.58 11.20 o -1 3 2 9405.73 9970.33 176.57 o 0 3 2 16542.47 15960.58 243.32 o 1 3 2 1241.48 1195.50 25.12 o 2 3 2 131.80 141.15 15.42 o 3 3 2 3776.24 3626.82 71.29 o 4 3 2 820.11 709.57 23.86 o 5 3 2 4991.13 4547.50 112.39 o 6 3 2 100.28 73.84 16.45 o 7 3 2 740.11 763.29 42.64 o 8 3 2 6.35 -23.38 22.97 o 9 3 2 495.82 591.76 86.80 o -10 4 2 305.69 262.18 29.52 o -9 4 2 1274.78 1287.24 65.73 o -8 4 2 12.29 6.50 18.18 o -7 4 2 146.97 113.09 18.44 o -6 4 2 206.37 160.16 23.92 o -5 4 2 11247.11 10947.85 209.66 o -4 4 2 1353.11 1441.93 27.60 o -3 4 2 853.53 927.63 35.72 o -2 4 2 251.93 257.31 8.88 o -1 4 2 27871.10 27089.65 475.93 o 0 4 2 4448.90 4485.67 71.06 o 1 4 2 409.18 343.87 12.25 o 2 4 2 273.24 299.43 12.65 o 3 4 2 4103.75 4169.56 81.11 o 4 4 2 11653.81 11296.80 208.77 o 5 4 2 1.69 -1.39 12.06 o 6 4 2 256.27 245.92 20.81 o 7 4 2 261.72 273.18 23.08 o 8 4 2 1754.09 1802.01 104.90 o 9 4 2 188.94 171.61 62.54 o -9 5 2 207.16 203.09 26.25 o -8 5 2 319.21 347.52 26.15 o -7 5 2 0.11 -11.38 17.55 o -6 5 2 1553.29 1452.30 39.37 o -5 5 2 22.44 22.28 11.43 o -4 5 2 3365.32 3556.87 71.80 o -3 5 2 3.94 8.24 8.06 o -2 5 2 1168.69 1092.15 21.49 o -1 5 2 3322.92 3570.00 66.67 o 0 5 2 2842.18 2726.63 45.55 o 1 5 2 326.25 302.68 15.97 o 2 5 2 42.82 55.70 11.83 o 3 5 2 751.82 767.36 35.92 o 4 5 2 9.70 5.87 10.81 o 5 5 2 1149.35 974.13 30.83 o 6 5 2 10.43 15.14 15.83 o 7 5 2 184.64 191.71 22.97 o 8 5 2 8.27 -2.85 20.96 o 9 5 2 169.14 199.39 53.86 o -9 6 2 12.64 20.89 23.25 o -8 6 2 347.89 321.69 25.88 o -7 6 2 34.30 28.92 17.07 o -6 6 2 227.39 277.38 20.29 o -5 6 2 196.74 226.99 17.44 o -4 6 2 1719.84 1752.89 190.24 o -3 6 2 915.55 1019.83 39.97 o -2 6 2 2830.58 2781.57 66.20 o -1 6 2 376.51 401.48 14.20 o 0 6 2 2.03 10.66 6.54 o 1 6 2 2170.30 2187.13 45.92 o 2 6 2 1043.96 1030.15 68.16 o 3 6 2 454.51 442.14 19.14 o 4 6 2 880.98 802.33 27.07 o 5 6 2 47.92 58.68 15.25 o 6 6 2 20.05 -24.31 16.23 o 7 6 2 804.55 724.70 33.90 o 8 6 2 91.42 98.36 24.29 o -8 7 2 50.90 22.51 27.33 o -7 7 2 1087.11 1103.10 106.56 o -6 7 2 295.28 343.60 31.79 o -5 7 2 282.56 376.90 38.13 o -4 7 2 7.13 2.48 13.76 o -3 7 2 3508.98 3361.22 68.49 o -2 7 2 1093.28 1142.68 29.35 o -1 7 2 378.81 378.41 12.16 o 0 7 2 24.43 28.89 8.48 o 1 7 2 1281.66 1220.89 31.07 o 2 7 2 3639.71 4105.24 491.95 o 3 7 2 95.26 91.42 14.14 o 4 7 2 8.16 7.56 13.72 o 5 7 2 232.92 238.40 20.46 o 6 7 2 742.04 782.50 45.70 o 7 7 2 67.82 89.30 23.84 o -7 8 2 9.15 -33.83 38.85 o -6 8 2 809.17 1171.29 289.69 o -5 8 2 92.57 177.24 33.04 o -4 8 2 1435.76 2428.42 4817.20 o -3 8 2 229.70 328.24 35.26 o -2 8 2 1577.38 1453.64 46.33 o -1 8 2 737.75 712.11 23.71 o 0 8 2 698.94 669.85 22.69 o 1 8 2 869.52 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