#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105028.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_2105028_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 104.586 _cell_angle_gamma 90.000 _cell_length_a 3.7844 _cell_length_b 11.7510 _cell_length_c 6.1753 _exptl_crystal_F_000 124.00 _reflns_d_resolution_high 0.8286 _cod_data_source_file og5050DMO100sup8.hkl _cod_data_source_block DMO100 #BEGIN Tags that were not found in dictionaries: _shelx_title ' DMO100SMTBG in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 54.88 _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 0 243.35 228.69 5.26 o 4 0 0 0.20 6.79 2.35 o 1 1 0 815.36 780.07 6.37 o 2 1 0 25.08 27.05 2.60 o 3 1 0 0.96 1.37 0.65 o 4 1 0 16.81 20.84 3.50 o 0 2 0 1184.37 1173.35 2.48 o 1 2 0 3011.39 2871.40 9.93 o 2 2 0 65.55 58.50 1.94 o 3 2 0 20.35 17.48 1.99 o 4 2 0 34.46 34.84 4.41 o 1 3 0 470.17 478.09 3.43 o 2 3 0 182.51 173.88 4.38 o 3 3 0 20.77 20.94 2.10 o 4 3 0 38.67 33.08 4.29 o 0 4 0 759.32 778.78 7.50 o 1 4 0 178.87 170.70 1.21 o 2 4 0 416.36 422.48 2.98 o 3 4 0 161.60 149.47 10.65 o 4 4 0 59.47 55.39 7.11 o 1 5 0 10.41 12.75 0.43 o 2 5 0 400.25 406.65 8.44 o 3 5 0 3.62 4.56 1.44 o 4 5 0 5.34 1.79 1.89 o 0 6 0 17.83 17.04 0.63 o 1 6 0 61.60 57.47 0.89 o 2 6 0 8.82 7.63 0.81 o 3 6 0 350.50 357.19 7.15 o 4 6 0 7.86 6.68 1.89 o 1 7 0 139.79 131.84 1.83 o 2 7 0 156.26 175.02 2.25 o 3 7 0 17.33 15.92 1.61 o 0 8 0 4.25 2.95 0.74 o 1 8 0 54.91 55.36 2.19 o 2 8 0 173.64 183.36 3.22 o 3 8 0 15.29 15.54 1.55 o 1 9 0 126.60 141.50 2.74 o 2 9 0 3.73 2.59 0.94 o 3 9 0 8.16 9.02 1.88 o 0 10 0 235.93 228.77 3.57 o 1 10 0 90.18 98.19 1.81 o 2 10 0 3.13 1.55 1.33 o 3 10 0 18.44 24.00 2.02 o 1 11 0 54.84 59.13 2.52 o 2 11 0 6.92 10.30 1.78 o 0 12 0 211.08 235.25 26.67 o 1 12 0 22.50 19.94 2.25 o 2 12 0 5.11 8.37 2.21 o 1 13 0 15.40 15.68 1.87 o -3 0 1 51.58 43.80 5.94 o -1 0 1 1242.27 1074.17 11.56 o 1 0 1 130.25 133.48 3.68 o 3 0 1 102.43 106.21 5.37 o -4 1 1 11.55 10.10 1.41 o -3 1 1 0.01 1.61 1.45 o -2 1 1 150.55 143.79 1.57 o -1 1 1 1.35 0.16 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