#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207668.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_2207668_Fobs loop_ _publ_author_name 'Duan, Xue-Min' 'Fan, Mei-Lian' 'Zheng, Peng-Wu' 'Li, Jiang-Sheng' 'Huang, Peng-Mian' _publ_section_title ; 1-(4-Bromo-2-fluorophenyl)-3-trifluoromethyl-1H-pyrazol-5-yl benzenesulfonate ; _journal_coeditor_code SU6251 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4266 _journal_page_last o4267 _journal_volume 61 _journal_year 2005 _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 101.699 _cell_angle_gamma 90.000 _cell_length_a 19.7401 _cell_length_b 9.5361 _cell_length_c 9.7230 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file su6251Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51101C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.99 _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 2 0 0 1013.68 1041.71 32.13 o 3 0 0 255.22 273.28 15.78 o 4 0 0 6069.83 6249.33 164.05 o 5 0 0 15268.18 14525.39 268.23 o 6 0 0 10142.48 9385.17 180.89 o 7 0 0 4166.11 3770.09 163.58 o 8 0 0 67.55 131.44 19.20 o 9 0 0 7290.54 7684.40 158.06 o 10 0 0 42.63 3.39 17.39 o 11 0 0 832.84 860.54 40.34 o 12 0 0 1051.79 1144.13 47.60 o 13 0 0 10.35 38.81 23.27 o 14 0 0 451.48 454.40 41.52 o 15 0 0 2209.81 2254.22 76.78 o 16 0 0 2.86 9.50 31.03 o 17 0 0 1752.25 1858.16 96.05 o 18 0 0 528.27 602.43 81.87 o 19 0 0 216.70 370.32 47.87 o 20 0 0 212.94 214.84 46.11 o 21 0 0 236.66 376.63 89.57 o 22 0 0 741.72 921.39 117.26 o 1 1 0 2092.48 1795.40 116.72 o 2 1 0 12.96 38.80 10.90 o 3 1 0 4171.96 4123.78 224.71 o 4 1 0 1037.10 952.65 46.89 o 5 1 0 932.44 942.03 31.24 o 6 1 0 16066.07 15606.45 204.61 o 7 1 0 98.43 132.97 9.10 o 8 1 0 1753.76 1733.36 29.96 o 9 1 0 153.38 156.20 12.09 o 10 1 0 885.55 892.44 22.11 o 11 1 0 6660.21 6951.67 91.89 o 12 1 0 896.01 757.87 29.51 o 13 1 0 1297.23 1339.81 39.28 o 14 1 0 164.36 151.81 22.28 o 15 1 0 429.04 553.64 31.84 o 16 1 0 673.89 632.98 45.29 o 17 1 0 84.20 81.76 45.00 o 18 1 0 5.05 -40.86 28.76 o 19 1 0 99.32 135.27 36.44 o 20 1 0 14.65 -25.62 33.46 o 21 1 0 47.20 90.56 37.65 o 22 1 0 72.77 97.91 57.80 o 0 2 0 18362.23 19495.63 479.86 o 1 2 0 11979.31 11466.51 172.68 o 2 2 0 630.12 678.06 18.54 o 3 2 0 2346.91 1885.89 31.12 o 4 2 0 9978.81 9061.98 104.27 o 5 2 0 3198.98 2889.35 35.65 o 6 2 0 3543.94 3394.20 47.22 o 7 2 0 162.81 148.73 12.04 o 8 2 0 750.47 733.30 19.52 o 9 2 0 370.46 319.46 16.91 o 10 2 0 2234.47 2110.41 38.63 o 11 2 0 1960.78 1988.32 38.77 o 12 2 0 14.08 -8.68 12.85 o 13 2 0 312.56 349.01 26.39 o 14 2 0 3.27 -30.23 20.15 o 15 2 0 222.80 248.27 29.34 o 16 2 0 64.15 106.19 31.23 o 17 2 0 1.40 -40.65 28.86 o 18 2 0 10.21 18.24 34.29 o 19 2 0 8.72 -41.01 35.14 o 20 2 0 1.36 -51.01 34.00 o 21 2 0 75.46 119.20 41.16 o 22 2 0 66.33 72.11 49.54 o 1 3 0 79.43 83.71 9.29 o 2 3 0 8918.83 8916.92 108.09 o 3 3 0 4255.60 4022.27 54.11 o 4 3 0 503.27 476.55 13.29 o 5 3 0 30.35 45.64 8.02 o 6 3 0 508.06 493.69 15.92 o 7 3 0 1911.93 1674.95 26.39 o 8 3 0 7315.57 6942.35 90.13 o 9 3 0 2549.45 2413.56 41.81 o 10 3 0 3758.16 4043.31 61.65 o 11 3 0 5488.33 5466.48 79.17 o 12 3 0 2544.33 2557.84 48.78 o 13 3 0 181.19 178.44 24.91 o 14 3 0 904.75 915.65 44.95 o 15 3 0 2654.62 2828.64 77.47 o 16 3 0 2676.74 2720.99 77.75 o 17 3 0 360.41 441.28 46.45 o 18 3 0 221.01 309.05 42.82 o 19 3 0 123.71 109.61 40.74 o 20 3 0 27.09 30.65 39.73 o 21 3 0 179.69 181.59 43.86 o 22 3 0 128.30 96.15 45.20 o 0 4 0 4751.01 5714.97 165.14 o 1 4 0 29.42 20.36 8.79 o 2 4 0 1658.15 1574.96 26.62 o 3 4 0 1439.29 1446.45 25.77 o 4 4 0 1407.03 1547.24 27.55 o 5 4 0 968.06 1094.40 23.87 o 6 4 0 78.59 98.58 9.07 o 7 4 0 1380.77 1387.46 24.77 o 8 4 0 49.77 35.03 9.98 o 9 4 0 41.24 -3.93 12.06 o 10 4 0 131.51 124.24 16.29 o 11 4 0 252.07 242.64 20.51 o 12 4 0 29.90 34.50 21.26 o 13 4 0 244.74 266.44 27.50 o 14 4 0 39.53 -15.26 31.08 o 15 4 0 8.18 -45.58 46.97 o 16 4 0 14.06 -18.07 36.08 o 17 4 0 296.44 379.91 55.96 o 18 4 0 352.51 370.89 55.86 o 19 4 0 5.85 -1.53 46.11 o 20 4 0 11.73 -57.51 48.32 o 21 4 0 96.68 79.22 50.75 o 1 5 0 911.36 866.46 23.62 o 2 5 0 101.43 98.78 10.78 o 3 5 0 43.92 47.20 10.28 o 4 5 0 799.19 767.05 20.21 o 5 5 0 134.77 126.47 13.14 o 6 5 0 180.30 138.35 13.97 o 7 5 0 361.67 335.27 20.23 o 8 5 0 604.40 532.65 27.75 o 9 5 0 323.75 335.27 19.82 o 10 5 0 674.93 668.54 29.15 o 11 5 0 556.36 534.02 35.88 o 12 5 0 892.96 901.62 42.09 o 13 5 0 372.58 453.53 38.13 o 14 5 0 65.59 58.74 39.09 o 15 5 0 641.17 711.58 56.04 o 16 5 0 191.81 268.38 72.41 o 17 5 0 788.72 837.74 81.77 o 18 5 0 102.22 48.44 50.28 o 19 5 0 74.37 161.94 54.97 o 20 5 0 86.13 153.89 56.00 o 0 6 0 3154.67 3229.83 138.36 o 1 6 0 1365.00 1368.47 32.91 o 2 6 0 12.06 19.51 10.08 o 3 6 0 29.13 33.83 11.30 o 4 6 0 2584.54 2435.45 41.41 o 5 6 0 1999.36 2013.18 37.27 o 6 6 0 83.54 67.80 13.44 o 7 6 0 13.27 1.83 12.78 o 8 6 0 22.71 47.54 16.12 o 9 6 0 57.98 48.30 18.54 o 10 6 0 79.33 77.79 25.67 o 11 6 0 43.39 -24.54 23.42 o 12 6 0 172.93 149.91 31.92 o 13 6 0 86.72 48.50 38.60 o 14 6 0 1.27 27.40 39.03 o 15 6 0 49.46 66.37 44.45 o 16 6 0 15.68 -27.91 61.48 o 17 6 0 425.73 501.67 66.19 o 18 6 0 144.41 236.03 56.94 o 19 6 0 3.70 -24.51 49.95 o 1 7 0 851.05 764.46 27.15 o 2 7 0 63.41 114.26 18.69 o 3 7 0 385.27 384.11 24.86 o 4 7 0 4.24 -6.37 16.60 o 5 7 0 141.53 158.37 20.04 o 6 7 0 11.45 -0.76 22.69 o 7 7 0 25.87 12.67 17.06 o 8 7 0 91.68 39.23 31.07 o 9 7 0 0.08 -20.23 19.66 o 10 7 0 3.06 26.26 21.27 o 11 7 0 23.18 16.67 28.28 o 12 7 0 60.08 71.47 31.57 o 13 7 0 131.25 88.83 37.89 o 14 7 0 5.67 -18.29 32.56 o 15 7 0 111.44 93.54 49.72 o 16 7 0 0.32 -0.46 46.59 o 17 7 0 14.16 -22.71 49.36 o 18 7 0 2.52 -59.42 55.79 o 0 8 0 433.60 443.34 38.53 o 1 8 0 758.10 714.72 29.64 o 2 8 0 68.59 60.59 30.50 o 3 8 0 110.61 105.10 21.57 o 4 8 0 82.01 90.54 20.96 o 5 8 0 576.34 549.80 34.62 o 6 8 0 34.12 30.28 24.46 o 7 8 0 7.42 -5.16 22.69 o 8 8 0 0.63 24.98 26.18 o 9 8 0 66.67 16.41 28.09 o 10 8 0 152.20 154.86 31.96 o 11 8 0 4.95 14.01 42.96 o 12 8 0 33.59 47.61 45.76 o 13 8 0 4.29 -19.80 42.57 o 14 8 0 109.20 120.42 47.36 o 15 8 0 188.94 203.19 81.62 o 16 8 0 16.42 41.69 52.76 o 1 9 0 2.93 -23.42 21.39 o 2 9 0 174.60 142.25 24.94 o 3 9 0 3.54 -24.72 21.35 o 4 9 0 1.35 -37.74 25.16 o 5 9 0 17.58 32.56 26.49 o 6 9 0 83.04 101.92 30.17 o 7 9 0 72.14 51.66 28.16 o 8 9 0 6.57 31.11 29.87 o 9 9 0 4.23 -26.84 28.23 o 10 9 0 43.98 58.41 42.61 o 11 9 0 157.01 121.10 88.85 o 12 9 0 11.26 -3.90 44.76 o 13 9 0 0.25 -52.82 42.79 o 14 9 0 29.18 -35.89 47.52 o 0 10 0 228.29 272.31 46.09 o 1 10 0 0.10 -1.16 24.84 o 2 10 0 172.09 225.83 59.48 o 3 10 0 0.07 -27.42 41.56 o 4 10 0 2.80 17.62 31.36 o 5 10 0 7.69 -23.60 28.52 o 6 10 0 17.73 5.69 30.35 o 7 10 0 0.36 8.11 30.92 o 8 10 0 3.49 -6.66 30.73 o 9 10 0 28.72 -9.71 31.80 o 10 10 0 8.44 -4.30 41.93 o 1 11 0 20.43 -2.52 38.80 o 2 11 0 0.54 68.41 36.51 o 3 11 0 21.45 50.49 36.09 o 4 11 0 2.86 -45.10 30.07 o 5 11 0 0.15 -18.47 32.68 o -23 1 1 5.11 -52.48 42.07 o -22 1 1 308.57 512.62 54.14 o -21 1 1 935.72 1073.60 59.92 o -20 1 1 567.34 718.37 54.75 o -19 1 1 102.18 111.45 30.41 o -18 1 1 440.19 534.43 35.28 o -17 1 1 192.32 282.77 43.88 o -16 1 1 3016.05 3083.11 67.75 o -15 1 1 5951.32 5795.25 88.39 o -14 1 1 1868.67 1822.29 41.27 o -13 1 1 938.53 943.25 34.30 o -12 1 1 2014.08 1913.74 45.24 o -11 1 1 6696.89 6053.76 96.06 o -10 1 1 8602.30 8142.59 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