#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105032.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_2105032_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.486 _cell_angle_beta 81.175 _cell_angle_gamma 81.044 _cell_length_a 4.3597 _cell_length_b 4.6114 _cell_length_c 13.9540 _exptl_crystal_F_000 110.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file og5050DnBO90sup12.hkl _[local]_cod_data_source_block DnBO90 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9dbo in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 50.64 _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 1476.39 1621.38 51.49 o 2 0 0 26.65 21.58 1.01 o 3 0 0 16.45 13.20 0.67 o 4 0 0 30.97 30.12 2.18 o 5 0 0 29.81 45.86 3.03 o -5 1 0 1.74 3.94 1.21 o -4 1 0 13.85 19.64 4.30 o -3 1 0 0.00 -0.18 0.64 o -2 1 0 102.05 91.15 2.59 o -1 1 0 895.37 1078.26 74.98 o 0 1 0 186.92 234.21 6.00 o 1 1 0 31.49 30.19 1.41 o 2 1 0 19.43 20.24 0.99 o 3 1 0 4.48 3.94 0.55 o 4 1 0 80.40 87.10 4.44 o 5 1 0 61.93 71.87 4.06 o -4 2 0 55.75 53.57 3.40 o -3 2 0 0.09 -0.77 1.07 o -2 2 0 316.61 293.68 7.84 o -1 2 0 121.62 250.08 14.51 o 0 2 0 123.87 147.56 6.01 o 1 2 0 0.20 1.19 0.41 o 2 2 0 118.03 128.35 3.95 o 3 2 0 27.08 23.34 2.03 o 4 2 0 90.63 102.47 5.00 o 5 2 0 0.01 0.64 1.28 o -4 3 0 15.32 10.47 1.40 o -3 3 0 104.67 87.67 4.65 o -2 3 0 38.58 49.99 4.25 o -1 3 0 11.73 11.68 0.95 o 0 3 0 0.30 0.04 0.90 o 1 3 0 0.14 0.98 0.40 o 2 3 0 211.42 194.05 5.93 o 3 3 0 261.60 292.37 8.78 o -3 4 0 18.85 20.26 2.51 o -2 4 0 42.01 79.62 5.54 o -1 4 0 41.18 44.35 2.52 o 0 4 0 3.46 3.03 0.74 o 1 4 0 93.86 95.30 4.20 o 2 4 0 292.79 278.40 10.25 o 3 4 0 52.83 47.21 2.56 o 4 4 0 2.92 6.13 1.27 o -1 5 0 3.60 8.74 1.14 o 0 5 0 19.33 19.22 1.66 o 1 5 0 67.61 64.04 3.37 o 2 5 0 0.00 1.39 0.98 o 3 5 0 19.71 21.01 1.85 o -3 -5 1 1.20 0.36 0.86 o -2 -5 1 27.71 22.45 1.72 o -1 -5 1 88.50 84.39 4.08 o 0 -5 1 22.44 23.53 1.87 o 1 -5 1 2.99 3.97 0.76 o 2 -5 1 19.18 20.39 2.48 o -4 -4 1 2.85 3.41 1.12 o -3 -4 1 16.02 13.88 1.23 o -2 -4 1 161.31 138.23 5.63 o -1 -4 1 45.75 70.35 3.36 o 0 -4 1 9.22 12.05 1.26 o 1 -4 1 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