#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105026.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_2105026_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 104.311 _cell_angle_gamma 90.000 _cell_length_a 3.8507 _cell_length_b 11.8398 _cell_length_c 6.2272 _exptl_crystal_F_000 124.00 _reflns_d_resolution_high 0.8280 _[local]_cod_data_source_file og5050DMO200sup6.hkl _[local]_cod_data_source_block DMO200 #BEGIN Tags that were not found in dictionaries: _shelx_title ' dmo200 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 52.39 _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 0 159.14 151.64 2.81 o 4 0 0 0.67 2.18 1.06 o 1 1 0 808.08 777.66 9.87 o 2 1 0 27.32 25.16 1.13 o 3 1 0 1.10 1.04 0.34 o 4 1 0 4.60 7.00 0.79 o 0 2 0 1169.66 1061.33 7.05 o 1 2 0 2744.48 2754.29 20.48 o 2 2 0 52.84 47.19 1.03 o 3 2 0 5.51 4.30 0.46 o 4 2 0 13.16 13.90 2.04 o 1 3 0 381.30 372.98 5.71 o 2 3 0 143.92 138.76 2.73 o 3 3 0 6.51 5.17 0.60 o 4 3 0 13.48 13.68 1.60 o 0 4 0 674.76 648.38 9.18 o 1 4 0 162.71 154.01 2.68 o 2 4 0 266.75 250.32 7.47 o 3 4 0 89.58 82.87 5.92 o 4 4 0 16.26 16.39 2.52 o 1 5 0 6.72 6.60 0.27 o 2 5 0 241.89 239.15 9.40 o 3 5 0 1.90 1.28 0.55 o 4 5 0 4.14 2.71 0.89 o 0 6 0 23.97 22.05 0.96 o 1 6 0 39.24 37.41 0.70 o 2 6 0 5.92 4.55 0.48 o 3 6 0 149.76 161.68 9.48 o 4 6 0 2.47 1.65 1.09 o 1 7 0 87.97 89.72 1.19 o 2 7 0 95.37 96.20 3.95 o 3 7 0 3.08 2.57 0.65 o 0 8 0 0.50 0.39 0.71 o 1 8 0 29.73 31.14 1.42 o 2 8 0 85.75 96.30 4.24 o 3 8 0 6.57 7.24 1.05 o 1 9 0 80.27 90.76 2.68 o 2 9 0 4.47 3.78 0.56 o 3 9 0 3.18 4.02 0.91 o 0 10 0 119.15 121.09 4.29 o 1 10 0 38.57 46.58 1.82 o 2 10 0 2.49 1.82 0.61 o 3 10 0 4.47 5.02 1.01 o 1 11 0 30.78 36.07 1.85 o 2 11 0 3.66 4.01 0.77 o 0 12 0 80.30 102.37 3.10 o 1 12 0 6.63 6.68 0.96 o 2 12 0 0.91 1.05 1.07 o 1 13 0 4.71 3.84 1.16 o 0 14 0 0.77 2.49 2.26 o -3 0 1 26.58 31.02 1.05 o -1 0 1 1232.25 1127.84 14.58 o 1 0 1 98.09 108.27 4.10 o 3 0 1 61.91 57.83 5.43 o -4 1 1 3.08 2.40 0.80 o -3 1 1 0.04 5.37 0.98 o -2 1 1 123.93 116.19 3.17 o -1 1 1 1.29 0.37 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