#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237023.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_2237023_Fobs loop_ _publ_author_name 'Smith, Graham' _publ_section_title ; Isopropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate ; _journal_coeditor_code SJ5277 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3276 _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 83.775 _cell_angle_beta 73.346 _cell_angle_gamma 72.937 _cell_length_a 10.2036 _cell_length_b 10.2166 _cell_length_c 17.6687 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sj5277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BRPROP_TWIN' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.43 _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 -2 0 0 19210.22 21016.34 151.32 o 3 0 0 2380.67 2402.91 34.71 o 4 0 0 9053.35 8902.46 81.74 o 5 0 0 2730.57 2442.73 49.50 o 6 0 0 2409.12 2563.69 63.05 o 7 0 0 1495.01 1253.07 49.34 o 8 0 0 523.87 511.01 33.15 o 9 0 0 88.57 83.91 25.96 o 10 0 0 547.85 558.60 96.72 o 11 0 0 23.37 -61.44 45.15 o -11 1 0 96.17 40.00 25.43 o -10 1 0 162.98 195.07 46.77 o 9 -1 0 20.37 91.81 37.50 o -8 1 0 142.94 134.76 19.71 o -7 1 0 482.64 404.93 30.91 o -6 1 0 5160.07 4384.68 102.42 o -5 1 0 22.84 16.79 10.21 o -4 1 0 1205.84 1100.87 42.44 o -3 1 0 9620.92 10089.54 96.07 o -2 1 0 7569.74 6698.91 50.89 o -1 1 0 2317.56 2342.51 33.85 o 2 1 0 10281.40 12070.08 89.89 o 3 1 0 400.43 537.29 18.03 o 4 1 0 51.71 53.59 7.66 o 5 1 0 4746.50 4654.15 76.41 o 6 1 0 1639.83 1743.51 51.25 o 7 1 0 3493.11 3410.45 76.04 o 8 1 0 87.83 72.30 15.32 o 9 1 0 277.25 259.19 37.95 o 10 1 0 25.75 28.33 25.82 o 11 1 0 561.74 636.68 113.62 o -10 2 0 192.89 186.73 49.48 o -9 2 0 1172.56 1351.78 88.07 o -8 2 0 8.35 21.15 13.41 o -7 2 0 1228.28 1212.74 50.74 o -6 2 0 1521.36 1582.77 64.25 o -5 2 0 31.99 21.06 11.22 o -4 2 0 30.03 31.57 9.31 o -3 2 0 5039.13 5056.52 72.06 o -2 2 0 2292.52 2194.24 33.07 o -1 2 0 19771.74 19302.48 84.31 o 0 2 0 34086.12 29886.40 136.92 o 1 2 0 18852.29 19001.28 135.17 o 2 2 0 1905.91 1680.85 46.51 o 3 2 0 1458.19 1439.53 32.70 o 4 2 0 2109.12 2694.91 56.02 o 5 2 0 4882.41 4844.80 74.86 o 6 2 0 91.73 106.14 14.61 o 7 2 0 607.82 712.69 36.19 o 8 2 0 397.52 516.04 35.80 o 9 2 0 293.77 316.35 41.98 o 10 2 0 136.18 172.41 45.21 o 11 2 0 251.95 202.05 50.78 o -10 3 0 0.93 -22.92 25.86 o -9 3 0 37.00 56.97 29.92 o -8 3 0 7.22 43.37 18.08 o -7 3 0 89.47 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27.08 45.46 21.22 o 0 10 0 14.75 60.68 25.69 o 1 10 0 19.95 37.92 20.86 o 2 10 0 2192.03 2246.75 107.39 o 3 10 0 384.04 316.41 46.14 o 4 10 0 1291.67 1313.82 109.93 o 5 10 0 306.15 369.37 59.92 o 6 10 0 1266.08 1239.74 106.75 o 7 10 0 541.95 696.67 84.09 o 8 10 0 1023.83 985.00 99.34 o 9 10 0 1046.21 1052.91 106.30 o -2 11 0 46.94 60.57 26.76 o -1 11 0 173.05 130.71 41.20 o 0 11 0 709.80 910.30 74.02 o 1 11 0 19.00 37.60 24.41 o 2 11 0 801.92 899.12 72.57 o 3 11 0 513.93 540.50 58.47 o 4 11 0 102.82 170.00 44.68 o 5 11 0 35.66 43.82 36.64 o 6 11 0 530.65 486.81 73.50 o 7 11 0 83.02 125.08 44.59 o 8 11 0 27.78 5.08 36.92 o 0 12 0 200.12 181.62 45.15 o 1 12 0 5.26 8.57 29.18 o 2 12 0 814.48 870.63 76.21 o 3 12 0 300.41 334.03 51.76 o 4 12 0 381.10 499.89 77.60 o 5 12 0 52.83 106.14 51.53 o 6 12 0 68.98 120.38 41.07 o -6 -12 1 33.63 129.58 40.66 o -5 -12 1 282.17 336.72 63.17 o -4 -12 1 39.16 99.30 35.21 o -3 -12 1 1194.27 1177.58 91.08 o -2 -12 1 134.48 210.26 44.00 o -1 -12 1 95.59 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