#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105030.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_2105030_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 92.444 _cell_angle_gamma 90.000 _cell_length_a 4.2679 _cell_length_b 9.9469 _cell_length_c 11.2722 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.8283 _cod_data_source_file og5050DiPO90sup10.hkl _cod_data_source_block DiPO90 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9dipo_m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.94 _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 0 353.32 372.61 11.26 o 2 0 0 501.00 530.99 11.99 o 3 0 0 41.88 57.24 6.10 o 4 0 0 84.86 79.42 5.27 o 5 0 0 233.88 214.02 14.90 o 1 1 0 3204.17 3227.12 39.67 o 2 1 0 152.64 151.04 3.92 o 3 1 0 75.42 76.27 4.53 o 4 1 0 29.19 26.91 2.03 o 5 1 0 6.20 9.09 2.45 o 0 2 0 160.76 153.44 6.12 o 1 2 0 9.15 11.20 1.45 o 2 2 0 2.70 8.58 3.51 o 3 2 0 2.55 12.35 2.49 o 4 2 0 1.58 3.96 1.48 o 5 2 0 13.21 22.41 3.22 o 1 3 0 421.89 449.45 9.52 o 2 3 0 145.96 162.14 3.81 o 3 3 0 193.33 178.37 4.09 o 4 3 0 12.25 15.94 1.90 o 2 4 0 161.59 161.64 3.85 o 3 4 0 0.80 0.99 2.19 o 4 4 0 0.96 1.18 1.22 o 1 5 0 271.05 253.64 4.26 o 2 5 0 18.85 17.41 1.52 o 3 5 0 7.92 5.71 1.88 o 4 5 0 79.19 76.91 4.25 o 0 6 0 130.24 159.16 8.21 o 1 6 0 158.56 155.63 3.70 o 2 6 0 75.70 76.77 2.75 o 3 6 0 21.80 24.00 3.01 o 4 6 0 52.29 52.44 3.55 o 1 7 0 37.41 35.06 2.08 o 2 7 0 305.88 292.56 7.18 o 3 7 0 151.58 172.44 11.16 o 4 7 0 13.05 12.86 1.99 o 0 8 0 0.08 -0.56 2.69 o 1 8 0 0.04 -0.42 1.48 o 2 8 0 3.59 8.62 3.16 o 3 8 0 1.02 1.43 1.53 o 1 9 0 13.45 9.94 1.63 o 2 9 0 22.17 20.31 1.75 o 3 9 0 63.51 76.56 3.26 o 0 10 0 118.34 104.68 7.41 o 1 10 0 0.86 1.60 1.20 o 2 10 0 0.01 2.43 1.56 o 1 11 0 22.05 29.37 2.66 o 2 11 0 1.06 2.23 1.23 o 0 12 0 69.55 69.45 5.54 o -5 1 1 94.66 84.14 9.97 o -4 1 1 0.54 0.84 2.68 o -3 1 1 0.24 -0.04 1.05 o -2 1 1 2.75 5.88 2.77 o -1 1 1 1831.06 1776.76 40.96 o 0 1 1 1887.89 1862.80 34.91 o 1 1 1 0.70 -1.51 1.64 o 2 1 1 126.04 125.59 4.18 o 3 1 1 2.03 0.31 1.09 o 4 1 1 74.06 79.59 3.34 o 5 1 1 79.16 89.50 4.88 o -5 2 1 2.38 2.60 4.92 o -4 2 1 20.77 20.96 3.29 o -3 2 1 425.01 446.69 8.42 o -2 2 1 402.91 427.13 8.40 o -1 2 1 640.33 652.43 10.22 o 0 2 1 23.59 18.24 0.71 o 1 2 1 116.55 104.12 2.07 o 2 2 1 850.03 902.13 13.34 o 3 2 1 16.91 21.00 1.74 o 4 2 1 0.04 -0.86 1.35 o 5 2 1 2.13 5.37 2.34 o -4 3 1 1.64 1.29 1.65 o -3 3 1 0.04 -1.02 2.14 o -2 3 1 659.62 664.12 13.63 o -1 3 1 244.69 273.63 9.83 o 0 3 1 139.55 122.36 2.89 o 1 3 1 137.01 155.76 2.83 o 2 3 1 0.24 0.53 1.98 o 3 3 1 24.85 24.31 1.88 o 4 3 1 11.48 12.91 1.75 o -4 4 1 54.17 48.01 3.07 o -3 4 1 10.12 9.96 2.06 o -2 4 1 54.23 58.82 2.81 o -1 4 1 290.18 293.44 5.31 o 0 4 1 1100.09 1182.63 16.40 o 1 4 1 301.14 324.14 5.10 o 2 4 1 188.10 173.01 4.04 o 3 4 1 0.29 0.10 1.27 o 4 4 1 103.60 97.72 3.96 o -4 5 1 7.00 8.97 1.66 o -3 5 1 0.02 -0.99 1.25 o -2 5 1 0.01 2.48 1.64 o -1 5 1 457.28 467.28 7.96 o 0 5 1 524.81 615.84 13.81 o 1 5 1 240.70 232.24 4.06 o 2 5 1 17.59 18.27 1.63 o 3 5 1 9.99 9.70 3.76 o 4 5 1 19.97 22.19 2.00 o -4 6 1 2.66 1.98 1.81 o -3 6 1 44.03 47.50 2.41 o -2 6 1 22.94 44.64 7.88 o -1 6 1 0.00 -1.01 2.46 o 0 6 1 97.91 103.20 2.44 o 1 6 1 1.50 1.46 2.13 o 2 6 1 10.95 10.23 1.57 o 3 6 1 0.01 -0.65 1.29 o 4 6 1 10.50 9.30 1.59 o -4 7 1 26.07 28.54 3.06 o -3 7 1 7.01 4.33 1.78 o -2 7 1 214.53 214.82 5.68 o -1 7 1 1.31 3.27 1.29 o 0 7 1 0.02 -1.11 0.59 o 1 7 1 732.29 746.28 12.46 o 2 7 1 10.64 9.51 4.09 o 3 7 1 217.85 219.05 7.19 o 4 7 1 11.49 14.81 2.21 o -3 8 1 226.21 234.01 6.91 o -2 8 1 61.65 55.51 2.56 o -1 8 1 32.17 31.23 2.58 o 0 8 1 85.58 79.22 4.52 o 1 8 1 25.77 28.61 3.56 o 2 8 1 759.04 736.14 12.97 o 3 8 1 60.04 74.68 4.97 o -3 9 1 3.97 7.27 1.74 o -2 9 1 0.56 1.80 1.88 o -1 9 1 7.30 8.75 1.92 o 0 9 1 93.96 98.72 4.14 o 1 9 1 32.29 31.29 2.11 o 2 9 1 0.47 -0.99 2.43 o 3 9 1 0.14 -0.52 1.65 o -2 10 1 25.68 28.32 2.07 o -1 10 1 0.58 2.43 1.37 o 0 10 1 11.73 15.37 2.34 o 1 10 1 4.11 5.43 9.16 o 2 10 1 0.21 1.60 1.44 o -2 11 1 11.22 13.64 1.96 o -1 11 1 35.87 35.39 2.84 o 0 11 1 25.89 20.76 2.43 o 1 11 1 22.38 20.37 2.30 o 2 11 1 8.94 11.82 1.61 o -5 0 2 88.28 95.69 10.29 o -4 0 2 117.07 146.93 9.72 o -3 0 2 32.48 22.53 2.65 o -2 0 2 2.22 1.63 1.22 o -1 0 2 6074.85 6550.01 113.78 o 0 0 2 322.41 304.23 5.68 o 1 0 2 2571.90 2797.55 52.76 o 2 0 2 306.29 341.93 7.55 o 3 0 2 0.78 -2.43 1.56 o 4 0 2 619.53 646.18 15.44 o 5 0 2 55.85 56.98 6.48 o -5 1 2 74.25 66.00 8.52 o -4 1 2 80.44 75.20 3.21 o -3 1 2 25.60 24.14 1.93 o -2 1 2 9.49 63.69 10.21 o -1 1 2 66.25 66.67 2.23 o 0 1 2 1670.01 1601.36 20.43 o 1 1 2 104.83 97.34 3.89 o 2 1 2 34.35 44.31 5.64 o 3 1 2 266.16 286.67 5.96 o 4 1 2 6.50 12.36 3.17 o 5 1 2 13.35 11.50 7.17 o -5 2 2 10.06 5.27 4.53 o -4 2 2 18.67 16.92 2.06 o -3 2 2 41.23 40.90 2.41 o -2 2 2 81.38 157.77 10.26 o -1 2 2 360.29 364.93 5.36 o 0 2 2 1255.29 1183.00 14.82 o 1 2 2 11.88 42.48 9.70 o 2 2 2 146.74 148.84 2.95 o 3 2 2 2.69 1.98 0.96 o 4 2 2 2.33 5.32 1.53 o -4 3 2 13.31 12.11 1.90 o -3 3 2 146.64 147.80 5.79 o -2 3 2 22.20 19.41 1.46 o -1 3 2 13.25 12.89 1.90 o 0 3 2 34.10 31.78 1.19 o 1 3 2 508.70 536.78 8.14 o 2 3 2 437.94 467.00 7.09 o 3 3 2 49.26 45.50 2.61 o 4 3 2 41.28 42.47 2.70 o -4 4 2 1.28 2.31 2.38 o -3 4 2 59.42 53.02 2.74 o -1 4 2 1.18 -0.84 1.37 o 0 4 2 181.22 188.48 3.26 o 1 4 2 24.41 26.60 1.20 o 2 4 2 8.79 13.67 1.12 o 3 4 2 26.86 23.68 1.95 o 4 4 2 4.89 3.18 3.19 o -4 5 2 19.56 20.29 2.39 o -3 5 2 32.84 30.71 3.45 o -2 5 2 17.13 16.23 1.43 o -1 5 2 144.82 149.51 3.05 o 0 5 2 717.44 745.93 9.98 o 1 5 2 104.59 113.54 2.55 o 2 5 2 19.43 17.74 1.66 o 3 5 2 74.46 72.32 3.08 o 4 5 2 12.76 10.03 1.61 o -4 6 2 16.06 22.41 3.27 o -3 6 2 50.19 51.40 3.13 o -2 6 2 134.22 124.81 3.53 o -1 6 2 153.18 155.77 3.64 o 0 6 2 273.62 286.26 4.49 o 1 6 2 59.36 55.72 1.93 o 2 6 2 26.85 23.20 1.81 o 3 6 2 114.27 100.16 3.68 o 4 6 2 30.52 23.21 2.17 o -4 7 2 48.22 53.30 3.30 o -3 7 2 228.00 213.64 6.46 o -2 7 2 6.40 4.77 2.88 o -1 7 2 42.53 41.49 2.48 o 0 7 2 29.76 28.92 1.40 o 1 7 2 153.61 140.66 4.31 o 2 7 2 385.07 366.80 7.41 o 3 7 2 2.21 3.34 1.46 o 4 7 2 10.87 10.83 2.69 o -3 8 2 0.79 -0.53 2.92 o -1 8 2 1.19 1.89 2.76 o 0 8 2 4.11 2.95 1.03 o 1 8 2 0.01 -1.61 1.22 o 2 8 2 0.73 -0.96 1.46 o 3 8 2 16.86 16.62 1.98 o -3 9 2 40.18 44.19 2.97 o -2 9 2 38.06 33.77 2.48 o 0 9 2 47.23 45.48 6.00 o 1 9 2 112.93 116.01 5.19 o 2 9 2 72.52 63.50 2.86 o 3 9 2 8.73 12.84 1.82 o -2 10 2 2.01 7.18 1.69 o -1 10 2 163.03 137.67 4.34 o 0 10 2 94.01 88.61 4.12 o 1 10 2 27.74 26.34 2.50 o 2 10 2 1.10 3.35 2.18 o -1 11 2 0.37 1.79 2.54 o 0 11 2 0.18 0.53 1.49 o 1 11 2 20.13 25.82 2.92 o -5 1 3 1.30 22.16 11.09 o -4 1 3 8.36 9.89 5.14 o -3 1 3 5.68 5.01 2.28 o -2 1 3 200.50 229.86 7.22 o -1 1 3 1205.27 1254.52 17.42 o 0 1 3 164.02 144.20 3.23 o 1 1 3 50.29 49.18 3.14 o 2 1 3 3.47 6.31 2.04 o 3 1 3 93.35 95.63 2.93 o 4 1 3 208.82 209.17 5.62 o -4 2 3 34.16 40.18 2.98 o -3 2 3 110.14 142.73 11.27 o -2 2 3 105.03 106.36 2.94 o -1 2 3 53.84 50.16 2.35 o 0 2 3 125.62 125.11 2.19 o 1 2 3 1265.14 1310.11 18.42 o 2 2 3 593.73 615.77 10.99 o 3 2 3 3.06 6.86 3.34 o 4 2 3 3.11 5.79 2.38 o -4 3 3 7.62 10.57 2.41 o -3 3 3 80.96 77.62 5.19 o -2 3 3 55.56 48.90 2.39 o -1 3 3 236.27 220.48 3.72 o 0 3 3 36.89 37.65 1.54 o 1 3 3 602.52 597.47 9.28 o 2 3 3 122.25 126.43 2.79 o 3 3 3 43.84 41.30 2.61 o 4 3 3 4.92 6.07 1.93 o -4 4 3 46.71 47.44 2.97 o -3 4 3 43.99 39.66 3.77 o -2 4 3 88.48 73.88 2.18 o -1 4 3 47.87 51.62 1.69 o 0 4 3 235.99 247.77 3.81 o 1 4 3 72.66 63.94 1.83 o 2 4 3 22.75 19.52 1.52 o 3 4 3 214.87 197.82 5.59 o 4 4 3 1.44 6.15 3.15 o -4 5 3 9.80 13.03 2.02 o -3 5 3 9.46 8.15 1.89 o -2 5 3 4.31 6.24 1.48 o -1 5 3 212.97 230.89 3.78 o 0 5 3 7.58 8.01 0.95 o 1 5 3 7.83 12.92 1.89 o 2 5 3 26.67 27.84 1.97 o 3 5 3 109.28 91.23 3.62 o 4 5 3 96.76 83.69 3.79 o -4 6 3 0.05 2.94 1.41 o -3 6 3 0.78 1.74 3.04 o -2 6 3 0.08 1.09 1.05 o -1 6 3 5.11 4.84 1.12 o 0 6 3 54.83 49.88 1.92 o 1 6 3 6.69 8.10 1.03 o 2 6 3 137.25 131.66 3.79 o 3 6 3 5.61 6.46 1.60 o 4 6 3 43.96 44.16 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-2 5 4 28.01 28.23 4.00 o -1 5 4 204.62 210.06 3.59 o 0 5 4 371.91 381.39 5.70 o 1 5 4 127.55 122.24 3.22 o 2 5 4 2.33 1.73 1.34 o 3 5 4 77.78 78.25 4.82 o 4 5 4 4.80 4.17 2.19 o -4 6 4 23.62 30.58 3.19 o -3 6 4 92.19 86.27 3.86 o -2 6 4 42.80 48.04 3.41 o -1 6 4 98.75 100.21 2.62 o 0 6 4 18.31 19.98 1.17 o 1 6 4 61.21 54.55 1.92 o 2 6 4 157.44 144.89 4.49 o 3 6 4 54.49 58.26 6.17 o 4 6 4 14.34 12.51 2.21 o -3 7 4 6.46 9.85 2.85 o -2 7 4 47.64 45.37 2.88 o -1 7 4 6.12 4.10 1.26 o 0 7 4 38.88 38.92 1.79 o 1 7 4 504.35 493.54 8.00 o 2 7 4 3.46 3.01 2.24 o 3 7 4 69.94 61.66 3.18 o -3 8 4 5.76 6.85 1.58 o -2 8 4 1.59 1.80 1.45 o -1 8 4 0.91 -0.21 1.24 o 0 8 4 0.96 -1.17 2.11 o 1 8 4 1.00 -0.69 1.22 o 2 8 4 0.14 0.03 1.34 o 3 8 4 4.68 2.75 1.48 o -3 9 4 5.17 5.08 1.61 o -2 9 4 3.47 4.53 1.63 o -1 9 4 41.31 36.38 3.48 o 0 9 4 62.05 62.89 2.74 o 1 9 4 12.41 14.49 2.46 o 2 9 4 20.12 20.13 1.90 o -2 10 4 30.78 31.14 2.70 o -1 10 4 43.43 44.80 2.94 o 0 10 4 69.74 66.73 3.53 o 1 10 4 13.29 17.48 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