#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105024.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_2105024_Fobs loop_ _publ_author_name 'Joseph, Sumy' 'Sathishkumar, Ranganathan' 'Mahapatra, Sudarshan' 'Desiraju, Gautam R.' _publ_section_title ; Crystal packing and melting temperatures of small oxalate esters: the role of C---H···O hydrogen bonding ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 525 _journal_page_last 534 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.100 _cell_angle_gamma 90.000 _cell_length_a 3.9101 _cell_length_b 11.9068 _cell_length_c 6.2208 _exptl_crystal_F_000 124.00 _reflns_d_resolution_high 0.8279 _cod_data_source_file og5050DMO323sup4.hkl _cod_data_source_block DMO323 #BEGIN Tags that were not found in dictionaries: _shelx_title ' DMO323 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 48.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 72.74 76.10 3.98 o 4 0 0 0.34 0.38 1.38 o 1 1 0 795.60 833.89 6.62 o 2 1 0 25.35 23.71 0.79 o 3 1 0 0.51 0.52 0.53 o 4 1 0 0.52 0.60 0.91 o 0 2 0 1130.60 1165.14 8.36 o 1 2 0 2322.18 2357.37 7.98 o 2 2 0 37.48 30.62 2.27 o 3 2 0 0.28 0.98 0.53 o 4 2 0 2.26 1.70 0.96 o 1 3 0 281.98 255.39 5.08 o 2 3 0 95.08 114.28 1.66 o 3 3 0 0.47 -0.27 0.57 o 4 3 0 2.55 1.50 1.01 o 0 4 0 549.20 545.42 2.64 o 1 4 0 139.48 140.29 1.24 o 2 4 0 134.34 137.13 4.88 o 3 4 0 32.29 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