#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181277 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/55/2235514.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_2235514_Fobs loop_ _publ_author_name 'Li, Chuan-Hui' 'Wu, Wen-Shi' 'Huang, Yu-Min' _publ_section_title ; Diethyl pyrazine-2,5-dicarboxylate ; _journal_coeditor_code IS5143 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2236 _journal_volume 68 _journal_year 2012 _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 108.713 _cell_angle_gamma 90.000 _cell_length_a 12.2837 _cell_length_b 5.6397 _cell_length_c 7.8806 _exptl_crystal_F_000 118.00 _reflns_d_resolution_high 0.7448 _cod_data_source_file is5143Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.53 _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 3 0 0 268.09 255.88 5.09 o 4 0 0 320.51 330.65 6.57 o 5 0 0 1103.42 1104.03 20.50 o 6 0 0 547.87 563.30 11.08 o 7 0 0 1191.61 1302.08 24.39 o 8 0 0 24.26 24.61 1.30 o 9 0 0 45.19 40.69 3.17 o 10 0 0 1.25 0.35 0.70 o 11 0 0 62.80 58.48 4.23 o 12 0 0 22.80 20.08 2.99 o 13 0 0 0.00 0.88 0.70 o 14 0 0 28.82 29.59 3.88 o 1 1 0 1.42 5.08 0.33 o 2 1 0 1649.74 1708.96 20.33 o 3 1 0 787.53 799.98 9.86 o 4 1 0 127.80 117.27 4.14 o 5 1 0 6.92 7.72 0.36 o 6 1 0 163.91 156.93 2.93 o 7 1 0 281.46 282.98 5.26 o 8 1 0 9.43 7.66 0.76 o 9 1 0 0.02 0.08 0.27 o 10 1 0 36.80 36.21 2.20 o 11 1 0 124.15 130.54 10.39 o 12 1 0 100.66 100.29 8.37 o 13 1 0 0.33 0.16 0.55 o 14 1 0 19.23 20.71 2.37 o 0 2 0 534.00 603.11 16.38 o 1 2 0 220.33 167.90 33.38 o 2 2 0 611.98 628.78 8.76 o 3 2 0 13.46 12.92 0.66 o 4 2 0 306.23 355.27 4.99 o 5 2 0 704.69 768.20 13.80 o 6 2 0 27.25 23.49 1.03 o 7 2 0 7.13 5.33 0.53 o 8 2 0 0.59 0.65 0.36 o 9 2 0 60.72 63.16 5.37 o 10 2 0 0.90 1.01 0.88 o 11 2 0 126.22 124.64 6.78 o 12 2 0 101.90 99.43 5.55 o 13 2 0 0.41 0.84 0.55 o 14 2 0 0.54 0.74 0.68 o 1 3 0 255.48 269.30 6.22 o 2 3 0 39.55 41.53 1.80 o 3 3 0 731.08 786.60 12.83 o 4 3 0 62.14 63.97 1.96 o 5 3 0 171.43 155.06 23.16 o 6 3 0 75.29 76.29 2.83 o 7 3 0 1.56 1.87 0.49 o 8 3 0 25.74 22.18 1.32 o 9 3 0 406.51 373.44 13.04 o 10 3 0 281.08 266.30 17.51 o 11 3 0 13.54 13.57 1.80 o 12 3 0 2.38 4.85 1.05 o 13 3 0 0.84 2.25 0.80 o 0 4 0 29.11 23.43 2.11 o 1 4 0 21.65 16.88 1.59 o 2 4 0 290.33 211.44 56.01 o 3 4 0 157.01 142.86 3.69 o 4 4 0 7.07 5.28 0.77 o 5 4 0 1.72 2.30 0.59 o 6 4 0 0.27 1.24 0.41 o 7 4 0 5.87 7.37 1.07 o 8 4 0 0.83 1.19 0.47 o 9 4 0 0.06 1.20 0.43 o 10 4 0 2.12 2.65 0.67 o 11 4 0 9.13 11.75 1.74 o 12 4 0 2.35 2.38 0.93 o 1 5 0 3.35 2.47 0.87 o 2 5 0 142.32 137.48 4.73 o 3 5 0 99.77 86.14 2.94 o 4 5 0 65.72 58.26 2.41 o 5 5 0 88.53 76.14 2.77 o 6 5 0 6.27 7.19 1.23 o 7 5 0 0.41 0.24 0.79 o 8 5 0 5.90 7.19 1.25 o 9 5 0 0.61 0.30 0.43 o 10 5 0 3.39 4.65 0.84 o 11 5 0 6.14 6.69 1.76 o 0 6 0 85.36 79.79 5.28 o 1 6 0 0.81 1.29 0.80 o 2 6 0 20.49 20.96 2.18 o 3 6 0 0.78 1.18 0.57 o 4 6 0 20.11 17.26 1.66 o 5 6 0 20.69 18.97 2.11 o 6 6 0 2.45 3.69 0.97 o 7 6 0 0.18 1.85 0.75 o 8 6 0 8.90 6.94 1.30 o 1 7 0 0.66 2.20 1.00 o 2 7 0 0.01 0.18 0.64 o 3 7 0 23.83 27.47 2.19 o 4 7 0 8.23 8.45 2.11 o 5 7 0 2.68 5.11 1.76 o -15 1 1 0.07 0.46 0.79 o -14 1 1 2.48 2.73 0.87 o -13 1 1 21.30 20.96 2.24 o -12 1 1 14.72 14.86 2.91 o -11 1 1 133.35 132.40 11.63 o -10 1 1 11.74 10.96 0.98 o -9 1 1 6.31 5.72 0.58 o -8 1 1 45.82 45.39 1.54 o -7 1 1 209.69 229.18 5.99 o -6 1 1 219.80 226.24 3.36 o -5 1 1 18.87 24.92 0.83 o -4 1 1 81.18 95.28 2.56 o -3 1 1 108.43 118.59 2.07 o -2 1 1 22.50 23.55 0.97 o -1 1 1 144.31 149.29 8.72 o 0 1 1 2424.80 2387.12 36.87 o 1 1 1 3736.82 3857.98 45.35 o 2 1 1 6.90 4.94 0.25 o 3 1 1 101.73 107.30 1.69 o 4 1 1 69.83 66.91 1.54 o 5 1 1 7.91 10.18 0.56 o 6 1 1 16.51 17.66 0.77 o 7 1 1 85.26 79.80 7.49 o 8 1 1 122.08 120.84 3.32 o 9 1 1 2.86 2.43 0.68 o 10 1 1 0.15 0.70 0.50 o 11 1 1 4.28 4.85 1.05 o 12 1 1 44.71 46.50 6.08 o 13 1 1 17.48 16.01 2.05 o 14 1 1 4.26 5.70 1.18 o -14 2 1 1.45 2.71 0.97 o -13 2 1 3.62 4.11 1.05 o -12 2 1 35.06 36.16 7.75 o -11 2 1 186.66 189.92 12.55 o -10 2 1 15.99 16.26 1.32 o -9 2 1 397.23 378.55 18.89 o -8 2 1 1.95 1.37 0.35 o -7 2 1 217.49 187.04 15.23 o -6 2 1 0.05 0.28 0.31 o -5 2 1 165.84 187.59 5.85 o -4 2 1 609.25 683.23 9.62 o -3 2 1 217.13 232.93 5.19 o -2 2 1 657.55 698.75 19.20 o -1 2 1 103.79 122.31 3.52 o 0 2 1 162.57 173.75 4.40 o 1 2 1 56.49 58.35 1.88 o 2 2 1 360.20 386.08 5.29 o 3 2 1 415.86 427.13 5.81 o 4 2 1 158.80 162.67 2.69 o 5 2 1 186.14 213.43 3.37 o 6 2 1 103.42 103.96 2.38 o 7 2 1 8.70 7.71 0.62 o 8 2 1 103.76 91.50 4.17 o 9 2 1 2.20 1.92 0.68 o 10 2 1 169.37 161.73 5.54 o 11 2 1 0.01 1.15 0.68 o 12 2 1 76.42 78.47 14.62 o 13 2 1 30.01 34.24 2.55 o -14 3 1 1.95 2.64 1.23 o -13 3 1 3.44 4.40 1.05 o -12 3 1 23.14 26.23 2.43 o -11 3 1 0.49 1.35 0.50 o -10 3 1 16.18 19.60 1.69 o -9 3 1 122.08 119.07 3.86 o -8 3 1 99.83 93.18 2.88 o -7 3 1 2.40 3.39 0.52 o -6 3 1 98.93 93.41 2.66 o -5 3 1 2.72 1.05 0.46 o -4 3 1 10.76 17.46 0.96 o -3 3 1 98.93 104.29 2.71 o -2 3 1 9.02 9.40 1.41 o -1 3 1 538.70 541.00 11.09 o 0 3 1 6.54 8.31 0.93 o 1 3 1 16.35 19.71 1.76 o 2 3 1 285.55 267.67 7.66 o 3 3 1 30.79 34.84 1.22 o 4 3 1 59.63 64.61 2.13 o 5 3 1 3.18 3.86 0.45 o 6 3 1 0.93 1.67 0.37 o 7 3 1 26.40 27.11 1.50 o 8 3 1 0.09 0.23 0.41 o 9 3 1 24.43 22.38 1.34 o 10 3 1 67.54 67.82 8.28 o 11 3 1 11.90 14.09 1.87 o 12 3 1 0.71 2.21 1.50 o 13 3 1 10.92 11.10 2.47 o -13 4 1 15.55 16.91 2.99 o -12 4 1 39.01 43.26 6.25 o -11 4 1 4.79 6.54 1.04 o -10 4 1 1.43 1.94 0.47 o -9 4 1 105.50 91.31 3.72 o -8 4 1 173.19 147.22 7.22 o -7 4 1 3.79 6.90 0.80 o -6 4 1 19.68 22.09 1.20 o -5 4 1 35.25 32.93 1.74 o -4 4 1 31.62 26.53 1.38 o -3 4 1 35.39 27.97 3.37 o -2 4 1 201.18 197.85 5.90 o -1 4 1 278.74 273.09 6.91 o 0 4 1 11.69 10.44 1.18 o 1 4 1 15.92 10.91 2.20 o 2 4 1 195.73 179.31 7.40 o 3 4 1 226.91 221.56 4.93 o 4 4 1 1.31 1.24 0.62 o 5 4 1 8.91 7.27 1.84 o 6 4 1 20.47 18.73 1.59 o 7 4 1 18.28 17.85 1.47 o 8 4 1 0.68 2.23 0.61 o 9 4 1 65.40 62.41 2.57 o 10 4 1 85.42 75.82 4.67 o 11 4 1 14.04 16.63 2.29 o 12 4 1 4.40 7.05 1.76 o -12 5 1 16.65 17.79 2.64 o -11 5 1 0.06 0.64 0.47 o -10 5 1 1.97 1.75 0.59 o -9 5 1 41.02 38.90 3.35 o -8 5 1 53.09 48.14 2.73 o -7 5 1 3.93 6.18 1.10 o -6 5 1 96.77 90.44 4.00 o -5 5 1 18.87 15.18 1.39 o -4 5 1 190.72 161.84 4.34 o -3 5 1 4.85 7.34 1.05 o -2 5 1 344.10 321.13 9.60 o -1 5 1 519.47 491.62 11.52 o 0 5 1 37.69 38.28 2.23 o 1 5 1 71.08 67.93 3.03 o 2 5 1 284.68 261.43 7.15 o 3 5 1 331.09 311.86 6.82 o 4 5 1 45.18 40.40 1.95 o 5 5 1 121.15 105.40 9.42 o 6 5 1 34.93 30.15 2.16 o 7 5 1 36.07 30.98 4.05 o 8 5 1 0.02 0.36 0.43 o 9 5 1 14.38 15.73 2.54 o 10 5 1 29.34 32.42 2.55 o -9 6 1 5.24 7.33 1.59 o -8 6 1 24.66 28.36 2.36 o -7 6 1 0.02 0.88 0.62 o -6 6 1 66.61 69.49 4.67 o -5 6 1 0.03 0.53 0.50 o -4 6 1 7.14 5.39 0.97 o -3 6 1 61.39 50.75 2.44 o -2 6 1 33.59 32.46 2.53 o -1 6 1 10.39 10.26 1.62 o 0 6 1 6.45 6.06 1.25 o 1 6 1 2.98 3.58 2.03 o 2 6 1 29.00 27.09 2.20 o 3 6 1 20.44 19.68 1.78 o 4 6 1 41.09 35.74 2.82 o 5 6 1 7.39 6.36 1.32 o 6 6 1 4.29 3.96 1.23 o 7 6 1 45.30 50.61 7.75 o 8 6 1 1.96 1.76 1.23 o -6 7 1 0.96 3.52 1.41 o -5 7 1 0.31 0.91 0.85 o -4 7 1 3.37 5.38 1.35 o -3 7 1 15.09 17.94 1.82 o -2 7 1 10.35 11.48 1.48 o -1 7 1 16.20 19.77 2.28 o 0 7 1 22.50 25.87 2.66 o 1 7 1 31.55 35.57 2.86 o 2 7 1 15.96 20.82 2.00 o 3 7 1 7.12 10.22 2.29 o -15 0 2 20.47 20.43 3.35 o -14 0 2 0.05 0.00 0.53 o -13 0 2 55.37 47.56 4.05 o -12 0 2 0.99 0.35 0.70 o -11 0 2 19.59 14.28 4.76 o -10 0 2 87.94 80.49 3.00 o -9 0 2 56.07 59.24 2.36 o -8 0 2 35.06 29.76 1.55 o -7 0 2 74.40 75.47 2.55 o -6 0 2 2571.22 2893.72 52.62 o -5 0 2 1553.75 1682.26 30.92 o -4 0 2 1340.50 1377.10 25.39 o -3 0 2 207.26 232.17 4.17 o -2 0 2 791.03 783.36 12.67 o -1 0 2 532.82 552.54 11.38 o 0 0 2 236.58 278.02 4.77 o 1 0 2 21764.84 17358.40 269.22 o 2 0 2 3061.76 3214.54 57.72 o 3 0 2 49.02 41.95 1.17 o 4 0 2 17.98 16.03 1.41 o 5 0 2 194.67 197.46 7.05 o 6 0 2 364.07 376.95 12.33 o 8 0 2 306.78 315.83 11.27 o 9 0 2 67.68 67.75 3.11 o 10 0 2 5.77 7.96 1.94 o 11 0 2 2.74 3.52 1.23 o 12 0 2 17.10 22.37 3.17 o 13 0 2 14.26 20.43 3.35 o -15 1 2 0.15 1.68 1.06 o -14 1 2 33.25 32.77 2.49 o -13 1 2 41.97 38.43 5.20 o -12 1 2 5.12 8.61 1.85 o -11 1 2 105.26 101.46 3.03 o -10 1 2 198.36 194.10 8.97 o -9 1 2 200.00 208.02 6.94 o -8 1 2 0.50 1.60 0.39 o -7 1 2 60.23 49.58 1.60 o -6 1 2 437.24 479.43 11.62 o -5 1 2 180.68 195.48 3.30 o -4 1 2 177.99 173.43 4.30 o -3 1 2 123.68 103.74 1.91 o -2 1 2 934.33 932.52 18.81 o -1 1 2 1193.86 1247.40 19.68 o 0 1 2 47.21 51.13 1.91 o 1 1 2 52.84 58.08 1.11 o 2 1 2 0.43 0.25 0.17 o 3 1 2 382.43 401.63 6.18 o 4 1 2 104.63 100.91 2.27 o 5 1 2 57.97 59.36 1.56 o 6 1 2 8.45 8.81 0.60 o 7 1 2 37.92 33.73 1.56 o 8 1 2 102.53 98.59 3.05 o 9 1 2 0.01 0.53 0.36 o 10 1 2 0.32 0.97 0.62 o 11 1 2 2.10 2.23 0.72 o 12 1 2 40.42 41.09 2.74 o 13 1 2 60.34 64.03 3.61 o -15 2 2 3.79 3.79 1.00 o -14 2 2 0.04 1.23 0.55 o -13 2 2 4.00 6.10 1.18 o -12 2 2 4.46 4.19 0.73 o -11 2 2 176.00 161.59 13.59 o -10 2 2 336.74 323.96 7.19 o -9 2 2 1.73 3.97 0.61 o -8 2 2 100.27 100.82 6.18 o -7 2 2 12.63 13.10 1.47 o -6 2 2 3.05 5.38 0.58 o -5 2 2 62.44 65.79 1.69 o -4 2 2 545.02 620.02 8.90 o -3 2 2 476.43 554.10 9.08 o -2 2 2 95.57 104.79 10.30 o -1 2 2 181.15 185.33 3.87 o 0 2 2 256.64 250.26 4.78 o 1 2 2 384.05 403.95 6.16 o 2 2 2 31.11 28.32 0.84 o 3 2 2 346.55 349.51 4.97 o 4 2 2 18.37 21.48 0.73 o 5 2 2 65.03 63.70 7.95 o 6 2 2 292.48 305.26 11.27 o 7 2 2 0.07 0.80 0.38 o 8 2 2 8.33 6.63 0.82 o 9 2 2 0.37 0.79 0.50 o 10 2 2 23.49 24.10 2.38 o 11 2 2 0.02 -0.02 0.55 o 12 2 2 37.57 38.75 2.74 o 13 2 2 37.62 35.76 3.70 o -14 3 2 2.46 2.81 0.93 o -13 3 2 18.03 21.64 2.30 o -12 3 2 3.74 4.92 0.82 o -11 3 2 0.33 0.81 0.97 o -10 3 2 75.05 68.23 2.92 o -9 3 2 306.00 309.31 14.03 o -8 3 2 792.81 738.95 15.69 o -7 3 2 4.26 4.63 0.59 o -6 3 2 3.05 5.36 0.74 o -5 3 2 72.18 73.88 2.01 o -4 3 2 304.03 328.55 9.02 o -3 3 2 114.34 119.79 3.41 o -2 3 2 406.51 456.87 9.84 o -1 3 2 98.53 102.50 5.28 o 0 3 2 87.59 87.16 2.96 o 1 3 2 81.35 81.50 2.78 o 2 3 2 155.98 151.68 3.14 o 3 3 2 1.60 3.03 0.41 o 4 3 2 470.72 471.69 9.92 o 5 3 2 8.52 7.10 0.81 o 6 3 2 44.57 46.30 1.91 o 7 3 2 30.48 27.52 1.92 o 8 3 2 4.81 4.93 1.05 o 9 3 2 15.78 16.15 1.86 o 10 3 2 133.24 131.68 5.28 o 11 3 2 150.22 150.67 19.38 o 12 3 2 0.04 0.12 0.55 o -13 4 2 0.28 0.18 0.88 o -12 4 2 0.05 0.73 0.45 o -11 4 2 6.02 6.71 0.97 o -10 4 2 19.48 20.66 1.51 o -9 4 2 0.79 1.86 0.51 o -8 4 2 0.38 0.79 0.41 o -7 4 2 0.42 0.98 0.47 o -6 4 2 1.14 2.57 0.57 o -5 4 2 0.00 1.31 0.93 o -4 4 2 0.22 0.89 0.54 o -3 4 2 30.91 27.94 1.80 o -2 4 2 84.07 80.57 3.16 o -1 4 2 272.12 250.94 6.59 o 0 4 2 40.58 32.46 5.99 o 1 4 2 20.10 21.84 2.82 o 2 4 2 3.10 2.40 0.53 o 3 4 2 183.09 172.99 4.22 o 4 4 2 121.14 110.53 4.21 o 5 4 2 0.04 0.29 0.41 o 6 4 2 0.75 1.08 0.47 o 7 4 2 3.15 3.61 0.70 o 8 4 2 5.55 6.37 0.93 o 9 4 2 1.69 2.64 0.80 o 10 4 2 0.06 0.00 0.53 o 11 4 2 1.26 3.35 1.23 o -12 5 2 0.70 1.50 0.75 o -11 5 2 0.41 1.80 0.63 o -10 5 2 11.30 14.90 1.73 o -9 5 2 0.67 1.22 0.68 o -8 5 2 3.63 3.23 0.80 o -7 5 2 9.22 11.06 1.32 o -6 5 2 3.87 3.36 1.12 o -5 5 2 1.68 1.58 0.66 o -4 5 2 91.84 80.68 2.83 o -3 5 2 84.87 71.78 2.66 o -2 5 2 79.05 65.38 4.67 o -1 5 2 186.37 186.88 5.84 o 0 5 2 0.39 0.53 0.61 o 1 5 2 0.71 1.01 0.68 o 2 5 2 8.86 7.90 1.09 o 3 5 2 65.36 67.98 3.42 o 4 5 2 72.03 68.09 4.14 o 5 5 2 42.82 38.57 2.55 o 6 5 2 49.80 45.68 2.78 o 7 5 2 9.53 10.39 1.55 o 8 5 2 0.00 0.64 0.49 o 9 5 2 1.09 1.14 1.59 o 10 5 2 0.01 0.18 0.88 o -8 6 2 3.74 6.17 1.76 o -7 6 2 15.85 15.13 1.49 o -6 6 2 0.16 1.24 1.58 o -5 6 2 0.40 0.57 0.86 o -4 6 2 15.87 14.74 1.51 o -3 6 2 17.14 16.44 2.13 o -2 6 2 2.71 2.75 1.14 o -1 6 2 19.07 16.74 1.98 o 0 6 2 1.91 2.50 0.88 o 1 6 2 65.73 57.05 3.21 o 2 6 2 7.72 10.46 1.31 o 3 6 2 12.49 12.68 1.94 o 4 6 2 0.07 1.23 0.75 o 5 6 2 14.20 16.18 2.12 o 6 6 2 17.09 15.05 2.05 o 7 6 2 4.47 4.23 1.59 o -6 7 2 120.27 140.03 8.10 o -5 7 2 44.69 50.91 4.76 o -4 7 2 1.62 4.40 1.76 o -3 7 2 4.03 4.02 1.10 o -2 7 2 27.79 31.24 2.83 o -1 7 2 1.15 1.11 0.85 o 0 7 2 0.43 0.93 0.85 o 1 7 2 0.12 0.00 1.06 o -16 1 3 3.01 5.46 1.76 o -15 1 3 4.76 5.51 1.23 o -14 1 3 0.04 0.74 0.55 o -13 1 3 0.64 0.79 0.50 o -12 1 3 43.98 35.03 1.70 o -11 1 3 0.27 0.54 0.32 o -10 1 3 255.59 251.68 6.18 o -9 1 3 2.99 6.02 0.66 o -8 1 3 42.48 43.32 2.01 o -7 1 3 73.92 85.21 3.79 o -6 1 3 110.01 119.45 2.57 o -5 1 3 305.67 346.67 4.82 o -4 1 3 43.00 43.27 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