#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/56/2235621.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_2235621_Fobs loop_ _publ_author_name 'Vallejos, Javier' 'Brito, Iv\'an' 'C\'ardenas, Alejandro' 'Bolte, Michael' _publ_section_title ; Butane-1,4-diyl bis(pyridine-3-carboxylate) ; _journal_coeditor_code SU2433 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2007 _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 65.290 _cell_angle_beta 75.499 _cell_angle_gamma 68.207 _cell_length_a 6.7186 _cell_length_b 7.6942 _cell_length_c 8.2462 _exptl_crystal_F_000 158.00 _reflns_d_resolution_high 0.8214 _[local]_cod_data_source_file su2433Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib34 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.35 _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 1560.52 1526.45 9.74 o 2 0 0 17.76 29.03 1.34 o 3 0 0 257.18 268.94 4.06 o 4 0 0 0.18 4.88 0.67 o 5 0 0 0.04 0.76 0.63 o 6 0 0 18.44 19.79 0.69 o 7 0 0 10.41 14.53 0.79 o -7 1 0 0.55 1.17 0.70 o -6 1 0 4.32 5.66 0.76 o -5 1 0 149.19 143.11 2.24 o -4 1 0 360.88 346.90 3.32 o -3 1 0 324.85 313.60 4.37 o -2 1 0 412.54 405.00 7.86 o -1 1 0 14.65 15.78 1.11 o 1 1 0 202.48 192.15 3.05 o 2 1 0 2.29 1.37 0.95 o 3 1 0 737.44 734.24 14.75 o 4 1 0 112.36 120.38 1.41 o 5 1 0 18.64 16.19 0.67 o 6 1 0 7.86 8.66 0.63 o 7 1 0 0.50 0.54 0.69 o -6 2 0 33.95 35.30 0.94 o -5 2 0 151.93 154.68 1.89 o -4 2 0 78.00 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