#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208108.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_2208108_Fobs loop_ _publ_author_name 'Luo, Yan-Ping' 'Zhou, Hong-Bin' _publ_section_title ; 1,3,5-Tris(4-chlorophenyl)-1,3,5-triazinane-2,4,6-trione acetone solvate ; _journal_coeditor_code KP6070 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o538 _journal_page_last o539 _journal_volume 62 _journal_year 2006 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.7911 _cell_length_b 12.7911 _cell_length_c 26.4030 _exptl_crystal_F_000 1650.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file kp6070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050914bm in R3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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 -10 12 -19 97.26 191.51 100.41 o -9 9 -18 887.77 749.24 119.37 o -10 11 -18 205.98 216.17 88.94 o -5 6 -17 229.35 243.43 54.64 o -6 8 -17 26.86 8.68 26.50 o -8 9 -17 162.85 179.47 63.52 o -9 11 -17 111.88 120.57 63.08 o -11 12 -17 8.80 0.00 34.37 o -9 10 -16 186.26 133.95 61.74 o -11 11 -16 149.02 202.54 84.44 o -8 11 -16 143.79 140.99 63.52 o -10 12 -16 21.37 4.31 32.16 o -2 4 -15 42.44 40.63 18.64 o -3 6 -15 187.22 185.80 44.12 o -7 8 -15 94.50 69.29 43.11 o -4 8 -15 677.54 743.35 93.25 o -8 10 -15 372.34 454.72 92.93 o -10 11 -15 205.25 275.19 65.02 o -7 11 -15 9.17 10.08 36.58 o -9 12 -15 76.61 76.90 51.09 o -11 13 -15 4.80 0.00 35.55 o -1 4 -14 1125.30 1147.29 86.40 o -2 6 -14 1785.20 1735.19 136.42 o -3 8 -14 1457.58 1343.49 132.05 o -9 11 -14 95.29 74.99 52.62 o -6 11 -14 183.80 122.03 53.00 o -11 12 -14 34.45 36.39 39.80 o -8 12 -14 38.48 42.22 41.90 o -9 14 -14 42.82 60.54 50.59 o -2 5 -13 1060.63 1336.83 109.35 o -4 6 -13 89.90 94.77 35.56 o -1 6 -13 406.91 439.12 60.35 o -3 7 -13 232.07 227.14 53.25 o -2 8 -13 174.56 215.09 55.22 o -7 9 -13 244.72 189.55 62.25 o -4 9 -13 180.36 225.93 60.29 o -9 10 -13 413.16 341.12 90.21 o -6 10 -13 155.29 91.35 49.00 o -8 11 -13 191.84 140.61 63.01 o -5 11 -13 141.32 12.49 29.22 o -10 12 -13 82.55 100.48 50.53 o -12 13 -13 34.79 41.93 43.74 o -9 13 -13 150.47 153.85 70.11 o -11 14 -13 66.88 122.35 163.68 o -8 14 -13 193.03 169.83 75.12 o 0 3 -12 6533.66 7064.46 393.86 o -1 5 -12 1333.43 1432.42 76.12 o -5 7 -12 394.71 417.44 62.32 o -4 8 -12 3817.06 3741.58 269.23 o -1 8 -12 614.31 561.73 80.64 o -3 9 -12 1982.27 2250.71 192.08 o -8 10 -12 742.74 666.45 107.64 o -5 10 -12 263.95 274.37 71.95 o -10 11 -12 207.41 245.92 65.80 o -7 11 -12 370.15 355.70 89.19 o -12 12 -12 149.97 178.20 96.04 o -9 12 -12 54.74 62.38 48.62 o -6 12 -12 79.14 73.85 50.65 o -11 13 -12 72.34 73.71 55.33 o -8 13 -12 164.41 131.86 63.90 o -10 14 -12 82.97 86.79 59.72 o -7 14 -12 127.24 149.73 73.03 o -9 15 -12 126.18 131.22 71.76 o -1 4 -11 814.63 744.34 44.27 o -3 5 -11 3853.41 3889.73 227.01 o -5 6 -11 1124.16 1086.18 114.11 o -4 7 -11 318.06 348.72 47.64 o -1 7 -11 646.17 623.37 54.78 o -6 8 -11 35.79 62.19 30.37 o -3 8 -11 705.13 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