#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105029.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_2105029_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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.483 _cell_angle_gamma 90.000 _cell_length_a 4.3575 _cell_length_b 9.9486 _cell_length_c 11.3835 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.8280 _[local]_cod_data_source_file og5050DiPO210sup9.hkl _[local]_cod_data_source_block DiPO210 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 21depo_m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.66 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 361.79 392.32 9.92 o 2 0 0 412.07 423.20 6.26 o 3 0 0 14.51 19.56 3.31 o 4 0 0 28.57 25.86 2.18 o 5 0 0 71.96 67.11 3.70 o 1 1 0 2998.44 2895.93 25.83 o 2 1 0 124.23 129.41 1.79 o 3 1 0 51.93 43.69 1.17 o 4 1 0 16.37 13.55 1.28 o 5 1 0 0.67 0.34 1.74 o 0 2 0 160.32 149.43 2.18 o 1 2 0 0.26 -0.06 0.40 o 2 2 0 3.47 2.03 1.45 o 3 2 0 0.02 1.31 1.15 o 4 2 0 1.06 1.30 0.82 o 5 2 0 2.62 3.22 2.38 o 1 3 0 398.06 408.63 4.73 o 2 3 0 127.37 120.97 2.01 o 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336.44 347.95 3.64 o 0 5 1 371.50 408.10 4.41 o 1 5 1 132.85 128.92 1.86 o 2 5 1 11.45 11.00 0.81 o 3 5 1 3.94 4.17 0.87 o 4 5 1 11.56 10.60 1.24 o -4 6 1 0.61 1.07 1.09 o -3 6 1 13.10 13.80 1.11 o -2 6 1 12.18 15.62 1.54 o -1 6 1 0.16 -0.08 0.59 o 0 6 1 53.26 56.89 1.14 o 1 6 1 0.01 -0.76 0.80 o 2 6 1 5.38 5.06 0.82 o 3 6 1 0.76 0.94 0.86 o 4 6 1 2.73 1.93 1.04 o -4 7 1 13.33 15.24 1.53 o -3 7 1 1.61 -0.89 0.91 o -2 7 1 144.29 146.19 2.71 o -1 7 1 4.15 5.67 0.76 o 0 7 1 0.01 -0.43 0.45 o 1 7 1 454.61 454.55 5.70 o 2 7 1 4.78 3.40 0.99 o 3 7 1 95.86 100.50 2.38 o 4 7 1 4.92 6.54 1.14 o -3 8 1 98.01 94.87 3.02 o -2 8 1 43.34 38.52 1.55 o -1 8 1 21.54 20.12 1.08 o 0 8 1 33.75 32.62 1.29 o 1 8 1 22.42 23.56 1.26 o 2 8 1 361.91 362.81 5.13 o 3 8 1 18.77 20.52 1.29 o -3 9 1 0.20 1.18 1.13 o -2 9 1 0.06 -1.16 0.90 o -1 9 1 8.57 8.50 1.01 o 0 9 1 40.62 39.96 1.68 o 1 9 1 13.05 12.14 1.02 o 2 9 1 1.15 1.48 0.80 o 3 9 1 0.00 -0.33 1.39 o -2 10 1 7.68 7.54 1.12 o -1 10 1 0.56 -0.03 0.97 o 0 10 1 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