#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233072.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_2233072_Fobs loop_ _publ_author_name 'Fang, Sin-Kai' 'Lin, Hong-Yi' 'Chen, Kew-Yu' _publ_section_title ; 1,2-Bis(dibromomethyl)benzene ; _journal_coeditor_code AA2031 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5 _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 108.473 _cell_angle_beta 97.108 _cell_angle_gamma 90.394 _cell_length_a 7.0222 _cell_length_b 7.7313 _cell_length_c 10.5927 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7293 _[local]_cod_data_source_file aa2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tbo in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.75 _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 1140.55 1242.15 25.35 o 2 0 0 1274.95 1195.93 24.94 o 3 0 0 4189.92 3710.81 28.09 o 4 0 0 1318.57 1465.84 70.40 o 5 0 0 1173.11 1156.78 61.61 o 6 0 0 870.33 1053.57 319.95 o 7 0 0 217.66 442.12 98.99 o 8 0 0 3.84 -39.32 123.57 o -9 1 0 439.63 741.46 119.62 o -8 1 0 1.02 64.42 106.35 o -7 1 0 2428.62 3358.22 109.56 o -6 1 0 785.73 1063.74 106.56 o -5 1 0 270.65 310.35 40.62 o -4 1 0 493.23 659.30 100.04 o -3 1 0 556.53 595.77 14.10 o -2 1 0 1054.26 1160.81 35.21 o -1 1 0 1074.04 1381.32 11.31 o 0 1 0 456.79 604.56 18.12 o 1 1 0 728.82 868.74 12.10 o 2 1 0 17767.86 16029.19 82.02 o 3 1 0 3664.47 3607.60 45.61 o 4 1 0 353.90 368.63 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