#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237761.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_2237761_Fobs loop_ _publ_author_name 'Chebbah, Mahmoud' 'Bouchemma, Ahcene' 'Bouacida, Sofiane' 'Lefrada, Leila' 'Bouhenguel, Mustapha' _publ_section_title ; 1,3,5-Tris(4-bromophenyl)-1,3,5-triazinane dichloromethane monosolvate ; _journal_coeditor_code BQ2386 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o976 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.323 _cell_angle_beta 89.759 _cell_angle_gamma 80.259 _cell_length_a 6.0588 _cell_length_b 14.3762 _cell_length_c 15.1617 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7439 _[local]_cod_data_source_file bq2386Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.66 _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 _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 149.65 99.31 4.24 o 2 0 0 2342.47 2661.58 74.36 o 3 0 0 922.56 995.94 35.13 o 4 0 0 2516.50 2434.47 132.03 o 5 0 0 586.47 529.74 22.25 o 6 0 0 495.77 462.04 31.85 o 7 0 0 25.79 23.36 38.12 o -7 1 0 38.69 8.45 36.75 o -6 1 0 384.69 346.47 35.26 o -5 1 0 2117.02 2291.66 124.21 o -4 1 0 4045.14 3920.18 124.56 o -3 1 0 1774.21 1833.57 87.93 o -2 1 0 8833.32 9403.26 227.42 o 2 1 0 16421.87 18006.57 532.12 o 3 1 0 138.11 146.69 11.07 o 4 1 0 190.27 185.01 20.83 o 5 1 0 673.87 650.34 23.51 o 6 1 0 463.54 375.45 34.60 o 7 1 0 9.15 -28.90 39.16 o -7 2 0 350.47 283.29 47.18 o -6 2 0 7.27 -6.73 16.30 o -5 2 0 184.14 156.98 29.26 o -4 2 0 419.62 404.75 28.49 o -3 2 0 9982.70 10973.26 244.18 o -2 2 0 404.00 406.85 15.25 o -1 2 0 12492.92 12788.99 414.19 o 1 2 0 3592.03 3512.16 110.77 o 2 2 0 2050.65 2375.39 69.80 o 3 2 0 4582.12 4480.77 129.42 o 4 2 0 4571.88 4870.73 171.41 o 5 2 0 142.41 150.31 12.82 o 6 2 0 114.02 90.19 17.95 o 7 2 0 35.87 22.48 34.32 o -7 3 0 72.07 93.66 41.40 o -6 3 0 232.86 196.95 34.18 o -5 3 0 801.58 780.01 28.40 o -4 3 0 370.34 349.26 22.70 o -3 3 0 460.74 476.38 14.23 o -2 3 0 194.53 206.80 11.37 o -1 3 0 27643.07 26876.69 824.37 o 0 3 0 1093.98 953.88 37.61 o 1 3 0 336.89 275.31 12.17 o 2 3 0 6382.97 6658.77 760.92 o 3 3 0 3499.23 3884.23 146.86 o 4 3 0 295.07 341.21 18.82 o 5 3 0 1442.68 1426.54 42.59 o 6 3 0 874.93 806.99 83.41 o 7 3 0 1.09 -33.93 33.93 o -7 4 0 0.78 -6.38 46.31 o -6 4 0 99.73 54.59 20.32 o -5 4 0 710.77 649.67 24.01 o -4 4 0 493.31 489.59 16.02 o -3 4 0 1323.14 1357.60 71.20 o 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196.93 46.58 o 4 6 0 4204.81 4485.15 390.84 o 5 6 0 314.20 287.42 51.45 o 6 6 0 20.05 27.47 11.09 o 7 6 0 64.42 27.87 32.23 o -6 7 0 1.01 -10.43 43.09 o -5 7 0 282.36 225.34 19.19 o -4 7 0 160.52 157.26 13.51 o -3 7 0 93.17 58.12 21.97 o -2 7 0 43.04 70.80 21.82 o -1 7 0 11.37 32.56 10.65 o 0 7 0 7211.67 6619.86 207.62 o 1 7 0 18.02 22.92 11.44 o 2 7 0 2895.96 2808.17 134.50 o 3 7 0 100.33 69.86 16.11 o 4 7 0 329.82 330.69 23.45 o 5 7 0 37.14 19.55 14.18 o 6 7 0 420.56 346.18 35.17 o 7 7 0 59.86 46.75 31.85 o -6 8 0 9.90 -21.30 48.28 o -5 8 0 86.59 65.29 27.20 o -4 8 0 40.71 57.26 17.47 o -3 8 0 320.65 303.64 62.20 o -2 8 0 49.86 40.45 12.81 o -1 8 0 56.68 77.71 16.55 o 0 8 0 832.93 870.13 28.92 o 1 8 0 1267.24 1247.55 40.18 o 2 8 0 1623.49 1520.52 55.45 o 3 8 0 394.81 420.44 17.10 o 4 8 0 70.06 94.19 17.18 o 5 8 0 111.81 159.72 59.22 o 6 8 0 501.28 525.38 32.45 o 7 8 0 7.85 53.13 33.56 o -5 9 0 18.52 4.91 32.16 o -4 9 0 22.00 33.88 16.64 o -3 9 0 200.58 214.77 22.06 o -2 9 0 0.12 4.80 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-46.09 46.09 o 5 15 0 14.17 6.74 36.69 o -1 16 0 0.58 -28.50 51.29 o 0 16 0 77.04 140.87 44.22 o 1 16 0 25.26 76.73 39.88 o 2 16 0 29.12 53.03 39.03 o 3 16 0 13.79 143.15 67.12 o 4 16 0 16.49 1.53 45.20 o 0 17 0 21.56 126.63 43.56 o 1 17 0 3.64 2.54 44.26 o 2 17 0 48.06 43.80 38.23 o -3 -16 1 89.68 45.75 50.45 o -2 -16 1 46.01 -33.87 36.56 o -1 -16 1 0.02 -39.01 39.01 o 0 -16 1 49.16 96.62 42.43 o 1 -16 1 12.78 74.70 53.27 o -4 -15 1 8.31 -36.74 57.90 o -3 -15 1 419.42 399.97 52.98 o -2 -15 1 35.42 -2.69 41.24 o -1 -15 1 139.09 205.57 44.22 o 0 -15 1 20.58 43.10 40.17 o 1 -15 1 2.80 -22.99 54.96 o 2 -15 1 27.57 22.98 49.75 o -5 -14 1 132.28 147.94 45.07 o -4 -14 1 22.68 -25.15 39.28 o -3 -14 1 9.56 61.96 55.25 o -2 -14 1 30.66 0.59 28.24 o -1 -14 1 217.18 244.46 82.87 o 0 -14 1 34.00 43.31 81.36 o 1 -14 1 162.57 107.84 41.00 o 2 -14 1 0.73 48.91 41.57 o 3 -14 1 9.84 58.11 50.59 o -6 -13 1 57.80 80.37 44.61 o -5 -13 1 22.77 51.06 40.32 o -4 -13 1 326.40 374.18 45.96 o -3 -13 1 256.48 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