#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018799.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_2018799_Fobs loop_ _publ_author_name 'Fonrouge, Ana' 'Cecchi, Florencia' 'Albor\'es, Pablo' 'Baggio, Ricardo' 'Cukiernik, Fabio D.' _publ_section_title ; Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes ; _journal_coeditor_code UK3060 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 204 _journal_page_last 208 _journal_volume 69 _journal_year 2013 _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 94.136 _cell_angle_gamma 90.000 _cell_length_a 50.1580 _cell_length_b 8.3600 _cell_length_c 9.2480 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file uk3060IIIsup3.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_1_monoc in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 480.02 _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 -17 1 -11 4.66 14.65 70.67 o -15 1 -11 8.71 -16.13 69.19 o -13 1 -11 19.73 1.54 69.86 o -11 1 -11 26.42 38.47 68.85 o -9 1 -11 80.89 107.64 70.02 o -7 1 -11 124.43 193.77 71.65 o -5 1 -11 229.95 297.19 73.55 o -3 1 -11 284.13 366.78 71.32 o -1 1 -11 120.74 152.06 71.93 o 1 1 -11 269.89 325.27 74.83 o 3 1 -11 227.84 305.79 77.59 o 5 1 -11 50.50 114.49 72.64 o 7 1 -11 199.39 207.41 72.50 o 9 1 -11 292.19 350.88 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