#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180991 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/71/2207132.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_2207132_Fobs loop_ _publ_author_name 'Hu, Xiu-Rong' 'Gu, Jian-Ming' _publ_section_title ; N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methylpropionamide ; _journal_coeditor_code AT6044 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3897 _journal_page_last o3898 _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' _cod_data_source_file at6044Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 3 0 0 14115.82 1.21 14552.08 o 4 0 0 45173.25 5.02 44430.02 o 5 0 0 28207.20 2.86 27291.09 o 6 0 0 7708.84 0.77 7809.02 o 7 0 0 15408.26 1.69 15040.92 o 8 0 0 4161.54 0.58 4117.21 o 9 0 0 34856.89 4.33 32893.52 o 10 0 0 4629.44 0.88 4325.49 o 11 0 0 534.07 0.86 545.00 o 12 0 0 2618.37 0.74 2594.38 o 13 0 0 2397.08 0.92 2617.43 o 14 0 0 2.66 131.56 1.03 o 15 0 0 306.25 3.61 318.13 o 16 0 0 80.10 7.56 99.59 o 17 0 0 139.71 4.71 89.49 o 18 0 0 12.74 30.47 6.51 o 2 1 0 5823.22 0.46 5903.08 o 3 1 0 8962.41 0.79 8493.78 o 4 1 0 2734.24 0.41 2841.49 o 5 1 0 13742.87 1.30 13799.47 o 6 1 0 2364.88 0.41 2580.59 o 7 1 0 1278.78 0.44 1159.20 o 8 1 0 1002.99 0.50 1309.85 o 9 1 0 6496.36 0.83 6731.70 o 10 1 0 33.64 6.76 4.04 o 11 1 0 12398.82 1.56 12743.68 o 12 1 0 1066.68 0.83 1088.07 o 13 1 0 842.74 0.92 946.99 o 14 1 0 5.95 54.76 0.90 o 15 1 0 220.82 2.22 259.14 o 16 1 0 24.40 24.21 23.56 o 17 1 0 457.96 2.28 512.81 o 18 1 0 52.13 9.73 35.26 o 0 2 0 37006.22 6.97 38096.47 o 1 2 0 6779.88 0.53 6176.79 o 2 2 0 69754.09 8.07 78315.52 o 3 2 0 1673.63 0.28 1765.42 o 4 2 0 164.35 0.79 102.31 o 5 2 0 17176.72 1.72 16249.37 o 6 2 0 5092.25 0.59 4673.76 o 7 2 0 4227.60 0.53 4175.36 o 8 2 0 10.43 12.11 19.38 o 9 2 0 2641.96 0.52 2458.21 o 10 2 0 350.81 1.23 438.99 o 11 2 0 285.95 2.16 246.22 o 12 2 0 63.20 4.37 78.33 o 13 2 0 49.56 9.24 54.17 o 14 2 0 2043.04 0.96 2169.47 o 15 2 0 254.72 3.50 229.51 o 16 2 0 29.59 12.18 16.70 o 17 2 0 20.70 28.20 18.99 o 18 2 0 34.81 15.37 40.54 o 1 3 0 15850.81 1.37 16678.11 o 2 3 0 7177.48 0.64 6750.23 o 3 3 0 9147.01 0.83 8863.94 o 4 3 0 195.16 0.55 246.22 o 5 3 0 166.93 0.56 167.95 o 6 3 0 216.97 0.69 109.27 o 7 3 0 11.16 13.99 45.27 o 8 3 0 7.45 19.62 2.57 o 9 3 0 919.91 0.58 773.71 o 10 3 0 31.70 6.00 30.10 o 11 3 0 44.76 5.57 60.67 o 12 3 0 195.72 1.88 201.68 o 13 3 0 12.82 19.18 0.04 o 14 3 0 214.04 2.86 175.05 o 15 3 0 80.82 5.06 75.17 o 16 3 0 257.60 2.72 241.29 o 17 3 0 7.67 43.03 10.28 o 18 3 0 43.16 19.01 33.93 o 0 4 0 28.30 1.59 20.59 o 1 4 0 410.87 0.25 380.52 o 2 4 0 41.34 1.12 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0.23 1316.40 o 3 6 0 7106.49 0.71 5430.69 o 4 6 0 3390.73 0.46 3198.68 o 5 6 0 1085.04 0.32 1127.14 o 6 6 0 6611.32 0.81 6151.97 o 7 6 0 1561.83 0.41 1454.17 o 8 6 0 1484.56 0.40 1532.69 o 9 6 0 125.66 1.61 91.21 o 10 6 0 28.94 6.92 15.26 o 11 6 0 751.31 0.64 797.75 o 12 6 0 36.00 6.92 31.35 o 13 6 0 251.22 1.77 253.36 o 14 6 0 10.63 22.09 11.93 o 15 6 0 501.31 1.37 492.56 o 16 6 0 23.43 15.84 39.96 o 17 6 0 16.48 24.50 11.47 o 1 7 0 11556.25 1.17 10562.32 o 2 7 0 1627.32 0.27 1431.87 o 3 7 0 401.60 0.34 415.65 o 4 7 0 3.06 17.56 0.01 o 5 7 0 6138.72 0.72 6169.69 o 6 7 0 295.15 0.55 305.38 o 7 7 0 8.12 14.82 7.96 o 8 7 0 1355.71 0.53 1316.40 o 9 7 0 384.55 1.17 391.17 o 10 7 0 2919.24 0.71 2980.35 o 11 7 0 492.40 1.32 506.69 o 12 7 0 219.93 1.69 265.72 o 13 7 0 391.25 1.04 405.59 o 14 7 0 47.20 7.24 70.92 o 15 7 0 139.00 3.28 79.13 o 16 7 0 120.56 6.15 120.90 o 0 8 0 1572.92 0.83 1295.18 o 1 8 0 5.57 9.92 17.64 o 2 8 0 3650.58 0.46 3835.36 o 3 8 0 249.01 0.42 218.03 o 4 8 0 4756.86 0.56 4845.09 o 5 8 0 1590.41 0.40 1555.75 o 6 8 0 416.16 0.90 447.54 o 7 8 0 659.46 0.61 734.04 o 8 8 0 117.51 1.42 120.90 o 9 8 0 54.32 3.80 76.74 o 10 8 0 337.09 0.81 354.56 o 11 8 0 841.00 0.83 776.22 o 12 8 0 1305.38 0.67 1293.56 o 13 8 0 149.33 2.43 109.27 o 14 8 0 15.21 14.29 7.71 o 15 8 0 -2.10 123.21 4.50 o 16 8 0 97.42 3.80 77.53 o 1 9 0 5809.49 0.69 5703.57 o 2 9 0 76.91 1.14 84.85 o 3 9 0 1678.54 0.34 1606.02 o 4 9 0 1646.74 0.38 1561.10 o 5 9 0 7942.37 0.96 7813.01 o 6 9 0 445.21 0.79 469.78 o 7 9 0 3818.00 0.66 3843.76 o 8 9 0 16.24 11.42 12.73 o 9 9 0 164.61 1.23 173.26 o 10 9 0 243.98 1.19 187.82 o 11 9 0 615.54 0.62 604.52 o 12 9 0 30.58 8.18 36.61 o 13 9 0 -1.04 133.17 0.90 o 14 9 0 172.13 1.93 130.51 o 15 9 0 230.74 2.92 203.61 o 0 10 0 1072.56 0.34 1067.31 o 1 10 0 18.32 8.41 24.23 o 2 10 0 1511.65 0.35 1600.60 o 3 10 0 198.81 0.61 203.61 o 4 10 0 1306.10 0.53 1270.92 o 5 10 0 1404.75 0.41 1391.15 o 6 10 0 5776.00 0.79 6053.20 o 7 10 0 444.37 0.49 410.15 o 8 10 0 130.64 2.34 127.44 o 9 10 0 69.72 3.61 64.97 o 10 10 0 293.78 1.06 279.14 o 11 10 0 27.35 7.29 24.90 o 12 10 0 410.06 1.19 424.91 o 13 10 0 586.61 1.00 538.69 o 14 10 0 31.14 10.43 25.58 o 1 11 0 3601.20 0.48 3840.96 o 2 11 0 3.20 17.22 0.56 o 3 11 0 1.77 45.29 0.01 o 4 11 0 2625.54 0.46 2615.12 o 5 11 0 3414.06 0.62 3550.04 o 6 11 0 -0.53 120.56 0.74 o 7 11 0 225.90 0.69 246.22 o 8 11 0 568.35 0.77 498.59 o 9 11 0 4.54 27.25 1.96 o 10 11 0 330.51 1.06 247.64 o 11 11 0 13.54 12.46 27.44 o 12 11 0 31.58 7.18 27.91 o 13 11 0 121.44 2.53 113.08 o 0 12 0 851.47 0.52 889.53 o 1 12 0 15.84 6.10 6.51 o 2 12 0 -3.96 23.72 0.94 o 3 12 0 112.36 1.19 75.56 o 4 12 0 77.26 2.46 56.19 o 5 12 0 29.05 3.72 6.39 o 6 12 0 84.64 1.21 78.73 o 7 12 0 354.57 0.62 336.93 o 8 12 0 17.31 11.02 20.19 o 9 12 0 11.36 11.56 12.89 o 10 12 0 241.80 1.32 259.87 o 11 12 0 29.70 4.80 37.71 o 12 12 0 110.67 2.40 89.49 o 1 13 0 370.18 0.41 389.38 o 2 13 0 63.04 1.21 39.96 o 3 13 0 212.87 0.64 191.55 o 4 13 0 45.29 2.25 65.33 o 5 13 0 451.56 0.81 459.08 o 6 13 0 600.25 0.62 607.86 o 7 13 0 137.12 1.17 80.75 o 8 13 0 104.86 2.04 109.75 o 9 13 0 55.35 4.88 28.15 o 10 13 0 5.38 129.73 15.08 o 0 14 0 5.86 11.16 0.13 o 1 14 0 207.65 0.64 166.20 o 2 14 0 34.93 2.92 34.19 o 3 14 0 662.55 0.50 606.74 o 4 14 0 65.12 2.86 80.34 o 5 14 0 8.88 12.18 4.60 o 6 14 0 594.38 0.83 526.19 o 7 14 0 219.93 1.35 211.41 o 8 14 0 158.51 5.06 166.78 o 1 15 0 828.29 0.46 759.95 o 2 15 0 15.13 9.12 16.52 o 3 15 0 21.81 6.35 5.30 o 4 15 0 39.82 5.62 33.93 o 5 15 0 210.25 1.30 204.90 o 6 15 0 228.92 2.19 169.71 o -18 1 1 -4.28 97.22 5.00 o -17 1 1 -5.86 65.29 2.29 o -16 1 1 129.05 4.28 134.15 o -15 1 1 166.93 4.16 158.72 o -14 1 1 750.21 1.37 800.31 o -13 1 1 230.43 2.02 221.37 o -12 1 1 221.71 1.96 262.79 o -11 1 1 286.62 1.74 220.03 o -10 1 1 457.96 1.02 493.57 o -9 1 1 6773.29 0.90 6584.32 o -8 1 1 1473.79 0.48 1462.79 o -7 1 1 137.12 1.96 99.14 o -6 1 1 15195.49 1.54 13788.86 o -5 1 1 2022.30 0.44 2010.54 o -4 1 1 8322.91 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