#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235838.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_2235838_Fobs loop_ _publ_author_name 'Ghorab, Mostafa M.' 'Al-Said, Mansour S.' 'Al-Mishari, Abdullah A.' 'Quah, Ching Kheng' 'Fun, Hoong-Kun' _publ_section_title ; 4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide--ethanol--methanol (1/0.47/0.53) ; _journal_coeditor_code HB6882 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2396 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.463 _cell_angle_beta 91.544 _cell_angle_gamma 92.969 _cell_length_a 8.6037 _cell_length_b 9.3146 _cell_length_c 11.4590 _exptl_crystal_F_000 419.52 _reflns_d_resolution_high 0.8653 _[local]_cod_data_source_file hb6882Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.21 _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, -z' loop_ _refln_index_h 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54.27 1.97 o -4 2 0 1975.31 2015.56 95.70 o -3 2 0 4625.82 5257.60 204.82 o -2 2 0 368.33 476.97 13.53 o -1 2 0 0.98 6.01 1.45 o 0 2 0 90.21 91.80 3.94 o 1 2 0 23168.58 21829.45 895.10 o 2 2 0 5735.66 5861.61 227.82 o 3 2 0 134.76 155.29 4.68 o 4 2 0 149.80 128.79 4.00 o 5 2 0 0.98 5.91 1.14 o 6 2 0 252.33 268.20 10.79 o 7 2 0 79.35 77.53 1.73 o 8 2 0 41.81 35.11 1.65 o 9 2 0 5.27 5.24 0.67 o -9 3 0 87.06 92.11 2.08 o -8 3 0 140.25 127.92 2.60 o -7 3 0 106.32 105.20 2.10 o -6 3 0 11.23 11.19 1.10 o -5 3 0 449.13 430.84 17.67 o -4 3 0 404.79 451.82 18.66 o -3 3 0 1058.24 1327.46 51.74 o -2 3 0 69.40 63.98 1.75 o -1 3 0 45.42 39.35 4.12 o 0 3 0 1531.54 1518.20 63.06 o 1 3 0 185.01 215.93 9.76 o 2 3 0 6.99 5.45 0.26 o 3 3 0 377.26 299.20 10.74 o 4 3 0 50.97 49.59 1.56 o 5 3 0 139.41 133.76 4.33 o 6 3 0 0.48 0.47 0.19 o 7 3 0 1.57 0.80 0.23 o 8 3 0 3.54 3.87 0.62 o 9 3 0 0.32 0.69 0.44 o -9 4 0 51.38 51.06 1.22 o -8 4 0 3.66 4.88 0.37 o -7 4 0 0.09 0.59 0.20 o -6 4 0 218.66 199.61 3.73 o 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57.55 2.37 o 2 6 0 1.28 0.73 0.29 o 3 6 0 392.57 392.32 18.60 o 4 6 0 34.75 34.10 1.07 o 5 6 0 1.84 2.28 0.37 o 6 6 0 6.35 6.12 0.49 o 7 6 0 4.34 3.49 0.56 o -7 7 0 9.79 13.86 0.51 o -6 7 0 76.38 80.98 2.06 o -5 7 0 8.73 8.56 0.48 o -4 7 0 3.10 2.32 0.29 o -3 7 0 432.91 440.90 11.90 o -2 7 0 117.23 114.41 3.86 o -1 7 0 35.46 36.24 1.38 o 0 7 0 1.91 2.28 0.36 o 1 7 0 59.15 56.13 1.39 o 2 7 0 32.65 37.28 0.97 o 3 7 0 0.02 0.24 0.17 o 4 7 0 90.04 91.25 1.77 o 5 7 0 1.21 0.88 0.26 o 6 7 0 2.23 0.98 0.42 o 7 7 0 2.36 1.64 0.27 o -7 8 0 32.94 29.88 1.19 o -6 8 0 3.00 2.30 0.50 o -5 8 0 84.12 97.51 1.95 o -4 8 0 0.17 0.59 0.31 o -3 8 0 127.01 129.84 6.20 o -2 8 0 0.98 2.13 1.04 o -1 8 0 15.42 15.45 0.70 o 0 8 0 41.49 43.28 1.20 o 1 8 0 1.10 1.61 0.29 o 2 8 0 31.16 27.83 0.80 o 3 8 0 0.05 0.10 0.21 o 4 8 0 46.26 50.87 1.70 o 5 8 0 0.01 -0.08 0.17 o 6 8 0 0.12 0.38 0.21 o -5 9 0 11.39 9.57 0.47 o -4 9 0 7.55 7.92 0.83 o -3 9 0 35.41 40.95 1.56 o -2 9 0 42.02 46.42 1.67 o -1 9 0 20.13 20.38 0.74 o 0 9 0 9.17 8.02 0.50 o 1 9 0 6.27 4.94 0.36 o 2 9 0 6.76 7.94 0.39 o 3 9 0 7.61 8.03 0.80 o 4 9 0 0.46 0.26 0.22 o -4 10 0 0.09 0.21 0.49 o -3 10 0 6.93 7.57 0.70 o -2 10 0 3.82 3.01 0.42 o -1 10 0 3.07 3.28 0.41 o 0 10 0 2.19 2.91 0.33 o 1 10 0 1.30 1.51 0.33 o 2 10 0 0.56 0.52 0.55 o 3 10 0 0.39 0.80 0.58 o -3 -10 1 0.81 1.20 0.24 o -2 -10 1 0.05 -0.01 0.54 o -1 -10 1 5.39 4.93 0.48 o 0 -10 1 1.10 0.95 0.29 o 1 -10 1 0.04 0.41 0.33 o 2 -10 1 17.60 15.71 0.65 o 3 -10 1 8.50 9.52 0.78 o 4 -10 1 0.16 0.00 0.43 o -5 -9 1 3.35 2.07 0.19 o -4 -9 1 12.47 13.11 0.81 o -3 -9 1 1.53 1.09 0.26 o -2 -9 1 2.34 1.97 0.27 o -1 -9 1 12.99 12.02 0.75 o 0 -9 1 27.29 22.96 1.40 o 1 -9 1 22.11 23.35 0.87 o 2 -9 1 0.27 -0.08 0.35 o 3 -9 1 3.08 1.58 0.81 o 4 -9 1 10.91 12.57 0.81 o 5 -9 1 57.17 57.56 1.58 o -6 -8 1 4.73 3.12 0.36 o -5 -8 1 3.56 2.12 0.26 o -4 -8 1 9.34 9.99 0.42 o -3 -8 1 1.17 0.84 0.20 o -2 -8 1 0.01 -0.04 0.28 o -1 -8 1 15.93 17.97 0.65 o 0 -8 1 24.32 22.77 0.75 o 1 -8 1 0.06 0.23 0.21 o 2 -8 1 2.12 1.57 0.29 o 3 -8 1 106.19 108.21 2.96 o 4 -8 1 88.94 92.78 3.26 o 5 -8 1 4.44 6.20 1.00 o 6 -8 1 31.91 30.24 1.44 o -7 -7 1 1.01 0.82 0.37 o -6 -7 1 0.03 0.22 0.14 o -5 -7 1 49.56 55.08 1.29 o -4 -7 1 40.35 37.34 0.81 o -3 -7 1 75.05 78.86 1.54 o -2 -7 1 145.56 149.73 2.66 o -1 -7 1 16.20 12.00 0.47 o 0 -7 1 9.51 9.90 1.43 o 1 -7 1 59.54 54.32 1.84 o 2 -7 1 316.44 302.84 9.37 o 3 -7 1 25.60 26.35 1.59 o 4 -7 1 132.90 126.48 4.48 o 5 -7 1 1.89 1.78 0.29 o 6 -7 1 34.15 37.45 1.16 o 7 -7 1 7.90 8.54 0.46 o -7 -6 1 1.89 1.83 0.25 o -6 -6 1 6.09 5.73 0.35 o -5 -6 1 6.55 4.22 0.31 o -4 -6 1 8.39 4.93 0.31 o -3 -6 1 25.44 26.93 1.25 o -2 -6 1 4.88 5.60 0.95 o -1 -6 1 144.43 148.56 4.79 o 0 -6 1 9.06 7.63 0.68 o 1 -6 1 34.12 27.90 1.31 o 2 -6 1 153.00 169.36 3.99 o 3 -6 1 150.03 122.93 5.77 o 4 -6 1 150.59 141.50 2.86 o 5 -6 1 37.61 36.91 1.41 o 6 -6 1 2.13 3.00 1.02 o 7 -6 1 5.29 3.61 0.37 o 8 -6 1 52.14 50.71 1.37 o -8 -5 1 51.46 50.94 1.28 o -7 -5 1 0.39 0.32 0.18 o -6 -5 1 59.56 60.23 2.87 o -5 -5 1 11.05 9.84 0.56 o -4 -5 1 118.98 111.69 6.62 o -3 -5 1 46.83 44.36 2.05 o -2 -5 1 32.97 35.55 2.99 o -1 -5 1 1024.71 1049.44 44.39 o 0 -5 1 9.11 17.49 1.41 o 1 -5 1 502.34 505.75 14.44 o 2 -5 1 361.34 348.33 17.01 o 3 -5 1 226.93 217.95 8.80 o 4 -5 1 29.25 25.50 1.90 o 5 -5 1 43.63 39.89 2.36 o 6 -5 1 4.25 6.06 0.46 o 7 -5 1 8.72 6.52 0.56 o 8 -5 1 2.84 1.95 0.19 o -9 -4 1 8.11 7.31 0.65 o -8 -4 1 0.95 0.43 0.38 o -7 -4 1 18.81 17.01 0.85 o -6 -4 1 13.95 10.10 0.61 o -5 -4 1 4.79 6.17 1.19 o -4 -4 1 0.19 3.49 1.96 o -3 -4 1 646.88 621.06 18.16 o -2 -4 1 168.12 185.41 5.47 o -1 -4 1 8.40 8.13 0.74 o 0 -4 1 733.42 739.24 31.45 o 1 -4 1 177.67 154.39 6.49 o 2 -4 1 159.37 186.85 5.35 o 6 -4 1 23.48 25.02 0.73 o 7 -4 1 29.95 23.75 0.81 o 8 -4 1 45.12 37.36 0.87 o 9 -4 1 45.90 47.83 1.20 o -9 -3 1 0.68 0.34 0.45 o -8 -3 1 29.25 29.53 0.90 o -7 -3 1 104.02 96.45 2.43 o -6 -3 1 4.18 4.24 0.88 o -5 -3 1 10.31 6.62 0.90 o -4 -3 1 346.96 348.02 15.30 o -3 -3 1 11.76 9.14 0.86 o -2 -3 1 229.53 209.44 11.22 o -1 -3 1 2017.28 2055.00 58.49 o 0 -3 1 1351.21 1300.81 54.13 o 1 -3 1 61.31 69.12 2.14 o 2 -3 1 578.14 497.63 11.29 o 3 -3 1 2053.61 2100.22 56.73 o 4 -3 1 641.11 653.85 25.64 o 6 -3 1 123.09 126.42 2.77 o 7 -3 1 26.02 28.60 0.77 o 8 -3 1 6.12 3.40 0.81 o 9 -3 1 0.03 -0.04 0.16 o -9 -2 1 0.50 0.73 0.57 o -8 -2 1 13.49 10.90 0.55 o -7 -2 1 0.88 1.48 0.43 o -5 -2 1 301.35 284.75 9.17 o -4 -2 1 24.60 20.07 0.97 o -3 -2 1 0.93 12.76 0.98 o -2 -2 1 3421.18 3710.59 145.11 o -1 -2 1 1536.77 1485.75 57.88 o 0 -2 1 260.67 258.48 7.44 o 1 -2 1 0.67 7.42 1.73 o 2 -2 1 6553.53 6417.50 143.89 o 3 -2 1 16.13 26.56 1.69 o 5 -2 1 40.89 42.35 2.96 o 6 -2 1 358.33 347.71 13.37 o 7 -2 1 25.51 29.46 1.46 o 8 -2 1 4.08 5.24 0.48 o 9 -2 1 24.08 23.94 0.76 o -9 -1 1 6.52 6.58 0.85 o -8 -1 1 36.27 32.73 1.98 o -7 -1 1 279.40 269.86 5.32 o -6 -1 1 450.98 456.20 18.97 o -5 -1 1 66.22 62.73 2.05 o -4 -1 1 3.00 1.29 0.52 o -3 -1 1 929.56 937.00 69.20 o -2 -1 1 82.82 103.49 4.82 o -1 -1 1 1649.82 1458.11 56.74 o 1 -1 1 1245.54 1218.02 47.39 o 2 -1 1 456.21 543.53 14.93 o 3 -1 1 1390.05 1317.08 35.63 o 4 -1 1 1003.69 1045.41 41.17 o 5 -1 1 296.14 317.72 12.72 o 6 -1 1 1.62 1.64 0.29 o 7 -1 1 234.48 225.54 3.70 o 8 -1 1 15.41 12.82 0.42 o 9 -1 1 1.36 1.06 0.22 o -9 0 1 4.25 4.17 0.56 o -8 0 1 59.09 61.54 3.44 o -7 0 1 9.36 8.82 0.72 o -6 0 1 27.25 28.12 1.40 o -5 0 1 100.89 82.41 3.21 o -4 0 1 587.88 628.27 17.15 o -3 0 1 192.01 151.40 6.51 o -2 0 1 2092.92 2093.38 82.31 o -1 0 1 29.40 34.51 1.78 o 0 0 1 411.51 434.39 11.95 o 2 0 1 61.22 73.73 2.11 o 3 0 1 1707.58 1588.90 62.93 o 4 0 1 27.58 33.28 2.60 o 5 0 1 478.44 550.65 15.07 o 6 0 1 587.46 575.96 23.69 o 7 0 1 59.41 57.94 2.00 o 8 0 1 0.05 0.21 0.15 o 9 0 1 11.41 11.64 1.07 o -9 1 1 1.73 1.84 0.60 o -8 1 1 8.31 8.92 0.66 o -7 1 1 0.12 0.88 0.20 o -6 1 1 110.05 85.93 3.95 o -5 1 1 1527.96 1643.31 45.27 o -4 1 1 46.36 36.54 1.24 o -3 1 1 2764.65 2616.60 102.08 o -2 1 1 637.62 722.44 28.36 o -1 1 1 293.49 266.70 7.56 o 0 1 1 752.63 667.71 27.41 o 1 1 1 976.72 824.69 34.10 o 2 1 1 134.46 108.55 3.28 o 3 1 1 60.97 59.35 2.72 o 4 1 1 0.33 1.30 0.88 o 5 1 1 119.91 113.16 4.28 o 6 1 1 9.21 6.30 1.13 o 7 1 1 25.97 29.86 0.90 o 8 1 1 80.17 88.71 2.43 o 9 1 1 1.11 1.30 0.28 o -9 2 1 0.50 0.65 0.18 o -8 2 1 87.69 96.33 2.01 o -7 2 1 186.23 161.85 3.88 o -6 2 1 8.99 9.13 0.99 o -5 2 1 0.17 0.19 0.28 o -4 2 1 1128.90 1086.05 29.51 o -3 2 1 278.76 264.06 10.45 o -2 2 1 232.50 203.64 6.10 o -1 2 1 3212.91 3211.65 90.50 o 0 2 1 762.98 590.27 24.62 o 1 2 1 600.16 590.47 24.36 o 2 2 1 56.06 56.33 1.73 o 3 2 1 573.06 575.23 13.44 o 4 2 1 94.26 133.98 4.19 o 5 2 1 0.64 1.30 0.64 o 6 2 1 50.28 54.43 2.39 o 7 2 1 173.50 174.80 2.98 o 8 2 1 8.05 7.24 0.55 o 9 2 1 8.84 10.02 0.69 o -9 3 1 38.44 44.59 1.26 o -8 3 1 44.01 40.85 1.05 o -7 3 1 6.16 7.89 0.52 o -6 3 1 68.67 70.53 1.88 o -5 3 1 100.47 115.53 3.09 o -4 3 1 253.54 304.05 7.48 o -3 3 1 5.21 3.70 0.90 o -2 3 1 975.98 1009.85 28.60 o -1 3 1 539.55 497.27 14.11 o 0 3 1 1036.21 937.73 38.55 o 1 3 1 193.76 200.49 12.46 o 2 3 1 169.65 189.97 13.73 o 3 3 1 56.09 53.57 1.49 o 4 3 1 15.23 16.35 0.89 o 5 3 1 3.18 2.71 0.85 o 6 3 1 47.55 47.68 1.10 o 7 3 1 54.53 50.87 1.34 o 8 3 1 3.50 3.60 0.36 o 9 3 1 0.33 0.19 0.18 o -9 4 1 1.07 1.06 0.21 o -8 4 1 0.18 0.20 0.24 o -7 4 1 86.64 92.56 1.98 o -6 4 1 57.99 53.68 1.55 o -4 4 1 111.07 121.72 5.06 o -3 4 1 273.57 245.36 9.78 o -2 4 1 144.95 125.03 4.02 o -1 4 1 710.47 754.71 31.13 o 0 4 1 106.86 97.08 3.06 o 1 4 1 2.78 2.22 0.17 o 2 4 1 96.14 76.43 1.75 o 3 4 1 0.43 0.33 0.32 o 4 4 1 45.36 49.87 1.47 o 6 4 1 55.07 50.78 1.10 o 7 4 1 29.74 26.14 1.20 o 8 4 1 13.84 14.74 0.50 o -9 5 1 25.50 19.80 0.60 o -8 5 1 37.04 43.42 1.19 o -7 5 1 52.97 51.90 1.62 o -6 5 1 22.31 20.88 0.63 o -5 5 1 54.13 49.96 1.08 o -3 5 1 309.22 325.73 13.85 o -2 5 1 14.89 14.86 1.32 o -1 5 1 13.38 19.36 1.07 o 0 5 1 96.79 97.85 4.81 o 1 5 1 556.30 532.53 17.87 o 2 5 1 30.68 31.26 0.86 o 3 5 1 94.15 81.60 2.20 o 4 5 1 69.10 68.11 5.80 o 5 5 1 6.84 7.29 0.36 o 6 5 1 0.64 0.17 0.21 o 7 5 1 20.94 22.22 0.75 o 8 5 1 7.11 8.36 0.51 o -8 6 1 21.69 24.16 0.87 o -7 6 1 0.15 0.27 0.19 o -6 6 1 28.85 26.88 1.02 o -5 6 1 231.70 231.68 4.14 o -4 6 1 556.82 542.66 11.79 o -3 6 1 263.17 270.65 11.75 o -2 6 1 99.54 104.20 3.56 o -1 6 1 262.77 243.05 7.48 o 0 6 1 173.99 178.93 5.21 o 1 6 1 19.46 18.19 1.15 o 2 6 1 44.90 44.17 4.13 o 3 6 1 64.73 63.79 1.52 o 4 6 1 112.22 108.78 2.28 o 5 6 1 0.18 0.42 0.22 o 6 6 1 21.05 26.46 1.00 o 7 6 1 10.89 10.61 0.59 o -7 7 1 72.09 78.32 1.52 o -6 7 1 68.85 67.81 1.52 o -5 7 1 5.26 4.34 0.40 o -4 7 1 30.88 28.86 1.07 o -3 7 1 85.26 75.00 4.01 o -2 7 1 272.39 252.09 5.42 o -1 7 1 20.57 20.75 0.69 o 0 7 1 39.49 38.92 1.12 o 1 7 1 4.95 6.09 0.58 o 2 7 1 5.21 4.81 0.54 o 3 7 1 0.26 0.36 0.26 o 4 7 1 67.13 68.85 1.58 o 5 7 1 5.82 8.20 0.73 o 6 7 1 2.05 0.69 0.34 o 7 7 1 1.18 0.83 0.43 o -6 8 1 29.93 30.98 1.03 o -5 8 1 32.15 35.74 1.12 o -4 8 1 112.20 118.51 2.95 o -3 8 1 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