#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:13:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223101.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_2223101_Fobs loop_ _publ_author_name 'Seo, Pil Ja' 'Choi, Hong Dae' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-2,7-dimethyl-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code HG2560 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2302 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.962 _cell_angle_gamma 90.000 _cell_length_a 16.9290 _cell_length_b 5.1001 _cell_length_c 13.8000 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7831 _cod_data_source_file hg2560Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09S IN CC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.12 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 -5 3 -13 85.89 104.24 28.38 o -3 3 -13 212.84 301.02 34.23 o -8 2 -12 172.14 183.53 29.93 o -6 2 -12 332.23 342.47 33.54 o -4 2 -12 706.98 788.83 40.08 o -7 3 -12 483.51 559.03 42.83 o -5 3 -12 134.57 123.67 27.52 o -3 3 -12 254.51 246.32 29.24 o -10 2 -11 153.20 186.11 30.96 o -8 2 -11 299.04 308.58 33.03 o -6 2 -11 206.70 214.84 26.83 o -4 2 -11 390.07 373.26 30.10 o -2 2 -11 577.49 591.54 31.82 o -9 3 -11 90.83 140.19 28.90 o -7 3 -11 484.83 492.63 37.84 o -5 3 -11 435.47 459.95 34.23 o -3 3 -11 699.90 720.72 36.47 o -1 3 -11 493.28 538.22 32.17 o -6 4 -11 272.05 283.13 33.71 o -4 4 -11 93.20 73.10 24.60 o -13 1 -10 285.67 313.40 36.47 o -11 1 -10 26.60 20.30 22.36 o -9 1 -10 1546.15 1574.57 52.46 o -7 1 -10 417.32 428.13 31.65 o -5 1 -10 835.54 815.32 35.78 o -12 2 -10 303.11 326.47 37.67 o -10 2 -10 394.63 379.97 35.26 o -8 2 -10 736.22 773.52 40.08 o -6 2 -10 522.13 502.27 32.17 o -4 2 -10 153.72 150.51 21.50 o -2 2 -10 958.69 965.66 35.61 o 0 2 -10 522.76 481.45 25.97 o -9 3 -10 188.65 208.65 30.62 o -7 3 -10 550.70 479.56 35.61 o -5 3 -10 607.76 615.79 36.29 o -3 3 -10 174.18 148.79 22.02 o -1 3 -10 306.45 283.13 25.46 o -6 4 -10 482.55 478.36 37.84 o -4 4 -10 932.89 876.04 42.66 o -13 1 -9 19.26 1.03 22.71 o -11 1 -9 259.87 265.75 31.65 o -9 1 -9 229.12 212.26 25.11 o -7 1 -9 43.96 49.37 17.89 o -5 1 -9 203.40 189.90 23.05 o -3 1 -9 849.62 780.06 30.79 o -12 2 -9 388.14 396.65 36.81 o -10 2 -9 568.58 574.68 37.84 o -8 2 -9 429.56 448.43 32.34 o -6 2 -9 873.12 881.55 37.67 o -4 2 -9 1504.03 1405.14 41.11 o -2 2 -9 1933.08 1804.55 42.66 o 0 2 -9 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