#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105027.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_2105027_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 104.062 _cell_angle_gamma 90.000 _cell_length_a 3.8083 _cell_length_b 11.7423 _cell_length_c 6.1664 _exptl_crystal_F_000 124.00 _reflns_d_resolution_high 0.8284 _cod_data_source_file og5050DMO150sup7.hkl _cod_data_source_block DMO150 #BEGIN Tags that were not found in dictionaries: _shelx_title ' DMO150 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.58 _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 0 201.10 188.43 3.22 o 4 0 0 0.55 6.40 1.89 o 1 1 0 786.08 758.19 9.47 o 2 1 0 22.54 20.95 0.87 o 3 1 0 0.94 0.50 0.62 o 4 1 0 8.27 10.30 1.34 o 0 2 0 1178.71 1103.64 2.96 o 1 2 0 2871.11 2877.07 9.66 o 2 2 0 57.17 53.30 2.93 o 3 2 0 10.87 8.27 0.91 o 4 2 0 20.50 22.86 2.52 o 1 3 0 429.89 441.21 2.48 o 2 3 0 155.64 147.79 3.14 o 3 3 0 12.23 9.01 1.36 o 4 3 0 21.29 20.93 1.73 o 0 4 0 714.41 659.06 13.80 o 1 4 0 171.44 160.56 2.42 o 2 4 0 326.97 353.40 2.49 o 3 4 0 115.18 104.16 3.06 o 4 4 0 28.58 27.27 2.31 o 1 5 0 9.05 10.35 0.39 o 2 5 0 306.85 333.22 6.53 o 3 5 0 2.77 0.97 1.09 o 4 5 0 4.51 2.50 1.68 o 0 6 0 20.85 18.32 1.07 o 1 6 0 49.33 48.95 1.43 o 2 6 0 6.63 6.36 0.68 o 3 6 0 217.59 254.46 12.78 o 4 6 0 4.19 4.52 2.10 o 1 7 0 107.52 116.19 1.81 o 2 7 0 123.05 138.42 4.49 o 3 7 0 7.53 7.56 1.32 o 0 8 0 1.90 1.10 0.73 o 1 8 0 40.18 39.80 1.59 o 2 8 0 117.33 139.49 2.27 o 3 8 0 9.79 12.75 1.41 o 1 9 0 101.01 102.60 2.66 o 2 9 0 4.13 2.24 0.91 o 3 9 0 5.87 3.80 1.65 o 0 10 0 164.27 167.05 3.20 o 1 10 0 57.54 59.85 2.75 o 2 10 0 2.64 0.11 1.04 o 3 10 0 8.54 10.97 1.97 o 1 11 0 39.59 40.28 1.81 o 2 11 0 5.53 3.71 1.07 o 0 12 0 126.53 150.98 6.75 o 1 12 0 11.87 11.68 1.21 o 2 12 0 2.15 4.08 2.35 o 1 13 0 7.93 7.46 1.50 o 0 14 0 0.86 1.02 2.56 o -3 0 1 34.95 39.11 3.52 o -1 0 1 1267.24 1077.41 10.77 o 1 0 1 109.14 114.78 1.83 o 3 0 1 77.33 59.35 3.84 o -4 1 1 5.85 5.64 1.26 o -3 1 1 0.01 5.31 1.28 o -2 1 1 132.20 130.08 1.05 o -1 1 1 0.74 0.36 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0.06 0.25 1.03 o -4 6 1 21.88 12.99 3.08 o -3 6 1 14.02 17.14 1.46 o -2 6 1 0.87 1.52 0.59 o -1 6 1 0.28 -0.07 0.44 o 0 6 1 272.91 286.17 5.33 o 1 6 1 0.08 0.06 0.46 o 2 6 1 44.82 42.90 1.93 o 3 6 1 4.32 3.40 1.19 o -3 7 1 40.50 42.56 2.11 o -2 7 1 43.70 47.03 1.75 o -1 7 1 231.08 240.57 4.55 o 0 7 1 14.94 15.88 1.05 o 1 7 1 10.11 9.05 0.61 o 2 7 1 26.58 29.11 1.44 o 3 7 1 11.97 11.97 1.33 o -3 8 1 12.40 16.50 1.74 o -2 8 1 10.77 11.59 0.76 o -1 8 1 44.15 42.18 0.96 o 0 8 1 97.53 99.83 1.70 o 1 8 1 5.73 5.49 0.63 o 2 8 1 11.15 10.79 0.91 o 3 8 1 19.71 23.46 1.84 o -3 9 1 0.39 0.77 1.67 o -2 9 1 119.75 145.55 4.62 o -1 9 1 3.24 2.43 0.67 o 0 9 1 10.65 9.92 0.80 o 1 9 1 2.53 2.43 0.70 o 2 9 1 0.56 0.22 0.99 o 3 9 1 1.64 1.27 1.50 o -3 10 1 0.23 0.24 1.87 o -2 10 1 0.01 0.41 1.11 o -1 10 1 93.83 94.78 4.78 o 0 10 1 0.25 -0.36 0.75 o 1 10 1 5.12 5.73 0.73 o 2 10 1 0.00 -0.58 1.33 o -2 11 1 23.02 22.73 1.59 o -1 11 1 28.57 29.71 1.40 o 0 11 1 3.05 3.01 0.91 o 1 11 1 6.77 6.72 0.99 o 2 11 1 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0.69 o -2 4 2 104.29 94.46 7.97 o -1 4 2 17.22 17.09 0.49 o 0 4 2 666.50 722.56 3.68 o 1 4 2 2.31 1.75 0.42 o 2 4 2 99.37 96.97 1.63 o 3 4 2 5.01 4.92 1.17 o -4 5 2 6.77 9.28 2.11 o -3 5 2 6.52 8.64 0.85 o -2 5 2 4.17 3.71 0.31 o -1 5 2 17.01 20.32 0.51 o 0 5 2 149.54 157.76 1.10 o 1 5 2 2.62 1.86 0.46 o 2 5 2 43.00 44.74 1.19 o 3 5 2 0.34 0.22 1.30 o -4 6 2 0.00 -0.44 3.76 o -3 6 2 6.98 8.24 1.03 o -2 6 2 1.07 1.18 0.41 o -1 6 2 265.32 257.34 9.04 o 0 6 2 1.60 1.08 0.44 o 1 6 2 219.72 220.03 2.19 o 2 6 2 1.45 -0.07 0.85 o 3 6 2 8.53 5.33 1.41 o -3 7 2 11.09 13.72 1.70 o -2 7 2 0.00 -0.16 0.45 o -1 7 2 22.81 17.37 1.76 o 0 7 2 10.96 10.36 0.82 o 1 7 2 59.14 62.69 1.22 o 2 7 2 2.87 3.47 0.92 o 3 7 2 0.50 -0.67 2.66 o -3 8 2 0.05 -0.19 1.43 o -2 8 2 31.49 33.28 1.10 o -1 8 2 9.58 9.91 0.58 o 0 8 2 174.92 175.94 3.09 o 1 8 2 0.19 0.06 0.70 o 2 8 2 11.73 11.51 1.04 o 3 8 2 1.79 1.58 1.67 o -3 9 2 0.50 1.59 1.64 o -2 9 2 19.85 21.73 1.08 o -1 9 2 0.00 0.67 0.74 o 0 9 2 22.65 18.82 1.07 o 1 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24.16 1.46 o 0 8 4 0.46 1.42 1.45 o 1 8 4 5.17 5.31 1.12 o 2 8 4 0.36 0.18 1.59 o -3 9 4 3.86 3.83 1.90 o -2 9 4 2.55 3.47 1.32 o -1 9 4 86.77 88.09 2.22 o 0 9 4 2.53 2.25 1.28 o 1 9 4 2.16 2.92 1.24 o -2 10 4 70.96 73.76 1.97 o -1 10 4 5.11 6.41 1.83 o 0 10 4 0.61 -0.69 1.86 o 1 10 4 6.98 7.32 1.87 o -2 11 4 3.31 0.69 1.77 o -1 11 4 10.60 7.82 2.12 o 0 11 4 5.65 6.56 1.70 o -3 0 5 176.23 188.35 3.81 o -1 0 5 36.33 40.18 1.36 o 1 0 5 79.33 79.53 5.18 o -4 1 5 64.95 79.14 3.56 o -3 1 5 34.21 73.29 8.90 o -2 1 5 0.29 2.25 0.74 o -1 1 5 17.14 17.20 0.87 o 0 1 5 0.01 -0.41 0.79 o 1 1 5 46.37 66.34 8.85 o 2 1 5 105.69 108.71 3.30 o -3 2 5 49.98 45.66 2.22 o -2 2 5 122.31 118.87 2.83 o -1 2 5 0.03 -0.17 0.78 o 0 2 5 9.04 7.91 0.73 o 1 2 5 59.25 62.86 2.37 o 2 2 5 1.19 1.04 1.65 o -3 3 5 30.32 26.06 1.58 o -2 3 5 116.06 111.89 2.49 o -1 3 5 18.83 17.94 0.80 o 0 3 5 144.22 146.14 2.89 o 1 3 5 55.43 56.97 1.90 o 2 3 5 0.49 -0.02 1.50 o -3 4 5 1.73 0.91 1.19 o -2 4 5 78.37 66.14 1.88 o -1 4 5 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1.52 o -3 3 6 0.01 -0.27 1.88 o -2 3 6 40.37 37.06 1.44 o -1 3 6 7.97 5.57 1.77 o 0 3 6 13.49 15.31 1.19 o 1 3 6 12.18 10.03 1.55 o -3 4 6 20.22 18.53 1.95 o -2 4 6 1.09 0.47 1.52 o -1 4 6 0.45 0.10 1.53 o 0 4 6 1.63 1.53 1.53 o 1 4 6 3.92 3.00 1.78 o -3 5 6 4.75 2.53 1.81 o -2 5 6 17.01 13.70 1.91 o -1 5 6 8.09 7.92 1.50 o 0 5 6 0.06 1.64 1.61 o 1 5 6 2.97 1.29 1.89 o -2 6 6 3.69 2.70 1.80 o -1 6 6 4.16 3.65 1.59 o 0 6 6 0.26 0.19 1.71 o -2 7 6 0.09 1.28 1.92 o -1 7 6 5.21 3.81 1.77 o 0 7 6 2.70 2.54 2.77 o -1 8 6 8.84 7.42 2.40 o -1 0 7 35.17 41.92 3.40 o -2 1 7 3.84 6.47 2.72 o -1 1 7 9.68 14.42 2.08 o 0 1 7 13.26 14.47 1.63 o -2 2 7 30.94 30.30 1.72 o -1 2 7 0.68 0.82 1.79 o 0 2 7 30.88 31.70 2.36 o -2 3 7 5.01 4.28 1.81 o -1 3 7 10.25 10.64 1.85 o 0 3 7 5.97 7.54 2.37 o -1 4 7 32.03 35.04 2.24 o