#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018633.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_2018633_Fobs loop_ _publ_author_name 'Wang, Yi' 'Stoeckli-Evans, Helen' _publ_section_title ; The inner-salt zwitterion, the dihydrochloride dihydrate and the dimethyl sulfoxide disolvate of 3,6-bis(pyridin-2-yl)pyrazine-2,5-dicarboxylic acid ; _journal_coeditor_code FG3272 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o431 _journal_page_last o435 _journal_volume 68 _journal_year 2012 _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 103.590 _cell_angle_gamma 90.000 _cell_length_a 13.0670 _cell_length_b 6.1380 _cell_length_c 14.4530 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fg3272Icsup4.hkl _cod_data_source_block Ic #BEGIN Tags that were not found in dictionaries: _shelx_title ' H2L2 DMSO STADI4 -60DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.42 _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 1955.43 2144.75 17.26 o 4 0 0 746.37 751.14 14.06 o 6 0 0 2.08 4.47 7.03 o 8 0 0 843.09 870.05 23.65 o 10 0 0 144.83 152.15 15.98 o 12 0 0 610.72 620.73 29.41 o 14 0 0 2.09 -1.28 17.26 o 1 1 0 2001.19 1991.97 17.90 o 2 1 0 2.37 2.56 5.11 o 3 1 0 1181.00 1110.41 17.26 o 4 1 0 10.26 1.92 6.39 o 5 1 0 314.23 296.62 12.15 o 6 1 0 163.93 177.08 11.51 o 7 1 0 1862.39 2017.54 33.88 o 8 1 0 0.07 11.51 8.31 o 9 1 0 755.65 773.52 24.93 o 10 1 0 93.58 85.66 15.34 o 11 1 0 3.59 1.28 14.06 o 12 1 0 162.95 190.50 19.82 o 13 1 0 22.76 4.47 17.26 o 14 1 0 28.72 35.16 17.90 o 0 2 0 18.92 17.26 6.39 o 1 2 0 2605.12 2571.78 27.49 o 2 2 0 798.86 816.35 16.62 o 3 2 0 3109.42 3172.70 33.88 o 4 2 0 95.22 94.61 8.95 o 5 2 0 487.25 527.40 17.90 o 6 2 0 82.32 113.79 10.23 o 7 2 0 30.04 7.67 10.87 o 8 2 0 402.66 377.81 18.54 o 9 2 0 0.16 3.84 12.15 o 10 2 0 246.96 239.73 20.46 o 11 2 0 312.23 328.58 23.65 o 12 2 0 0.35 16.62 14.06 o 13 2 0 2.67 18.54 15.34 o 14 2 0 0.10 1.92 16.62 o 1 3 0 1055.17 1091.87 22.37 o 2 3 0 345.73 325.39 14.06 o 3 3 0 99.30 146.39 9.59 o 4 3 0 44.77 54.98 8.95 o 5 3 0 1231.01 1111.05 28.13 o 6 3 0 610.40 600.91 23.01 o 7 3 0 436.34 420.00 20.46 o 8 3 0 145.67 136.80 16.62 o 9 3 0 878.92 835.53 30.68 o 10 3 0 97.84 98.45 17.26 o 11 3 0 105.54 106.76 16.62 o 12 3 0 78.91 84.38 17.90 o 13 3 0 2.18 17.90 17.90 o 0 4 0 177.51 173.24 12.79 o 1 4 0 7.00 30.68 8.95 o 2 4 0 14.33 -5.11 10.87 o 3 4 0 196.01 189.22 14.06 o 4 4 0 84.65 92.05 12.15 o 5 4 0 138.77 159.82 14.70 o 6 4 0 1.62 -10.23 13.42 o 7 4 0 498.48 476.90 23.65 o 8 4 0 84.28 83.74 15.98 o 9 4 0 0.01 -1.28 15.98 o 10 4 0 17.62 21.10 15.34 o 11 4 0 32.40 24.93 18.54 o 12 4 0 37.61 30.05 18.54 o 1 5 0 1.56 -1.28 11.51 o 2 5 0 425.37 430.23 21.74 o 3 5 0 30.41 24.29 12.15 o 4 5 0 0.01 20.46 11.51 o 5 5 0 162.44 142.56 17.90 o 6 5 0 815.97 840.00 30.68 o 7 5 0 244.50 167.49 20.46 o 8 5 0 206.04 209.68 21.74 o 9 5 0 9.39 23.01 15.34 o 10 5 0 64.94 70.32 21.10 o 11 5 0 4.89 3.84 19.18 o 0 6 0 563.63 593.88 28.13 o 1 6 0 547.88 495.43 26.85 o 2 6 0 79.81 56.90 17.90 o 3 6 0 138.65 138.72 17.90 o 4 6 0 0.34 12.79 14.06 o 5 6 0 6.66 15.98 14.70 o 6 6 0 16.85 -3.20 18.54 o 7 6 0 60.45 48.58 19.18 o 8 6 0 16.98 -13.42 20.46 o 1 7 0 14.45 3.20 19.82 o 2 7 0 9.15 23.65 16.62 o 3 7 0 0.13 -12.15 18.54 o 4 7 0 1.59 10.23 19.18 o -15 0 1 258.27 266.58 26.85 o -13 0 1 34.15 51.14 14.06 o -11 0 1 1457.98 1452.42 37.72 o -9 0 1 1708.18 1721.55 34.52 o -7 0 1 1731.15 1707.49 28.77 o -5 0 1 6311.95 6217.54 47.31 o -3 0 1 5077.99 5171.69 33.88 o 3 0 1 5371.65 5256.08 35.80 o 5 0 1 2112.45 2269.41 28.77 o 7 0 1 1752.97 1738.81 30.68 o 9 0 1 692.30 711.51 24.29 o 11 0 1 24.55 16.62 14.06 o 13 0 1 408.53 469.22 29.41 o -15 1 1 0.06 15.34 17.26 o -14 1 1 223.85 260.82 23.65 o -13 1 1 40.67 42.19 15.34 o -12 1 1 137.53 148.31 19.18 o -11 1 1 64.93 74.79 13.42 o -10 1 1 181.14 202.01 15.98 o -9 1 1 6.90 -6.39 12.79 o -8 1 1 76.89 81.83 10.87 o -7 1 1 51.29 29.41 10.23 o -6 1 1 809.34 808.04 19.18 o -5 1 1 0.04 3.84 6.39 o -4 1 1 1.26 9.59 5.75 o -3 1 1 18069.89 17137.55 80.55 o -2 1 1 16652.94 16419.65 73.52 o -1 1 1 2017.49 1990.69 17.90 o 0 1 1 399.99 435.98 8.31 o 1 1 1 33.90 35.80 5.11 o 2 1 1 1999.93 2091.05 21.74 o 3 1 1 139.57 164.93 8.95 o 4 1 1 373.47 423.20 12.79 o 5 1 1 6.97 18.54 7.03 o 6 1 1 58.46 59.45 9.59 o 7 1 1 452.27 459.64 17.90 o 8 1 1 673.49 707.67 22.37 o 9 1 1 344.28 392.51 19.82 o 10 1 1 115.16 118.90 15.98 o 11 1 1 5.34 2.56 13.42 o 12 1 1 0.76 10.87 14.70 o 13 1 1 182.93 180.91 21.10 o 14 1 1 6.37 -8.31 17.90 o -14 2 1 43.21 44.11 19.82 o -13 2 1 2.61 -8.95 17.90 o -12 2 1 20.50 25.57 14.70 o -11 2 1 198.33 205.84 17.26 o -10 2 1 2.11 23.01 9.59 o -9 2 1 177.11 193.06 15.34 o -8 2 1 1241.19 1260.00 30.68 o -7 2 1 295.36 261.46 15.98 o -6 2 1 699.20 748.59 20.46 o -5 2 1 144.94 164.29 10.87 o -4 2 1 7.42 -1.28 7.03 o -3 2 1 7.59 -4.47 6.39 o -2 2 1 112.70 102.92 8.31 o -1 2 1 185.13 156.62 8.95 o 0 2 1 940.79 937.81 16.62 o 1 2 1 880.39 861.74 15.98 o 2 2 1 550.43 580.46 14.70 o 3 2 1 17.52 29.41 7.67 o 4 2 1 3889.41 3939.18 42.83 o 5 2 1 103.29 118.26 12.15 o 6 2 1 409.39 474.98 17.26 o 7 2 1 294.03 291.51 16.62 o 8 2 1 134.91 123.38 15.34 o 9 2 1 241.50 212.24 18.54 o 10 2 1 287.08 274.89 20.46 o 11 2 1 17.70 23.01 14.06 o 12 2 1 1.37 11.51 14.06 o 13 2 1 61.37 68.40 17.26 o 14 2 1 2.33 12.15 18.54 o -13 3 1 137.47 116.99 24.29 o -12 3 1 3.09 -15.98 15.98 o -11 3 1 68.30 50.50 17.26 o -10 3 1 544.17 535.71 25.57 o -9 3 1 73.41 93.97 14.70 o -8 3 1 0.68 17.26 10.23 o -7 3 1 5.59 16.62 10.23 o -6 3 1 0.13 15.98 8.95 o -5 3 1 552.31 537.63 19.18 o -4 3 1 1198.08 1187.12 24.93 o -3 3 1 336.35 330.50 14.06 o -2 3 1 998.92 1038.81 22.37 o -1 3 1 177.82 204.57 11.51 o 0 3 1 680.11 661.64 18.54 o 1 3 1 1614.31 1594.34 26.21 o 2 3 1 2594.77 2746.94 35.80 o 3 3 1 0.06 0.64 8.31 o 4 3 1 63.23 54.34 9.59 o 5 3 1 211.27 235.89 14.06 o 6 3 1 6.33 15.98 9.59 o 7 3 1 43.79 41.55 11.51 o 8 3 1 32.48 19.18 13.42 o 9 3 1 55.69 81.19 15.34 o 10 3 1 75.85 66.48 16.62 o 11 3 1 0.70 -16.62 16.62 o 12 3 1 52.49 72.24 16.62 o 13 3 1 87.45 104.20 20.46 o -12 4 1 211.67 226.94 27.49 o -11 4 1 38.63 13.42 19.82 o -10 4 1 101.77 97.17 17.90 o -9 4 1 253.40 203.29 21.74 o -8 4 1 346.68 329.22 22.37 o -7 4 1 13.82 15.34 12.15 o -6 4 1 0.13 7.03 11.51 o -5 4 1 150.10 148.95 17.26 o -4 4 1 198.88 180.27 15.34 o -3 4 1 151.14 154.06 14.06 o -2 4 1 150.94 146.39 12.79 o -1 4 1 379.96 373.97 17.26 o 0 4 1 1.90 3.20 8.95 o 1 4 1 77.23 71.60 11.51 o 2 4 1 772.95 756.90 23.65 o 3 4 1 27.21 28.13 10.87 o 4 4 1 11.71 26.21 10.23 o 5 4 1 69.48 68.40 12.79 o 6 4 1 450.29 434.70 22.37 o 7 4 1 5.78 12.79 11.51 o 8 4 1 40.76 7.67 15.98 o 9 4 1 8.41 6.39 14.70 o 10 4 1 97.01 125.94 20.46 o 11 4 1 17.17 20.46 15.98 o 12 4 1 78.50 127.85 20.46 o -11 5 1 86.89 124.02 20.46 o -10 5 1 61.25 74.16 19.18 o -9 5 1 123.45 126.58 19.82 o -8 5 1 13.84 5.75 17.26 o -7 5 1 15.76 44.11 14.70 o -6 5 1 5.56 5.11 15.34 o -5 5 1 293.93 276.16 21.74 o -4 5 1 115.14 129.13 14.70 o -3 5 1 103.59 118.90 15.34 o -2 5 1 32.10 36.44 12.79 o -1 5 1 179.64 184.75 17.26 o 0 5 1 179.69 192.42 16.62 o 1 5 1 361.75 341.37 20.46 o 2 5 1 244.35 264.66 18.54 o 3 5 1 54.81 60.73 13.42 o 4 5 1 129.11 122.74 17.26 o 5 5 1 145.73 148.31 17.26 o 6 5 1 43.95 23.01 16.62 o 7 5 1 17.24 24.93 16.62 o 8 5 1 7.48 -4.47 17.26 o 9 5 1 15.89 31.32 17.26 o 10 5 1 1.48 -1.92 18.54 o -8 6 1 167.63 199.45 23.65 o -7 6 1 0.14 6.39 14.06 o -6 6 1 1.02 7.67 15.34 o -5 6 1 2.93 -10.23 17.90 o -4 6 1 180.18 171.32 21.10 o -3 6 1 124.83 118.90 16.62 o -2 6 1 18.26 14.70 14.70 o -1 6 1 239.25 226.30 23.01 o 0 6 1 69.11 88.22 15.98 o 1 6 1 17.41 35.16 14.70 o 2 6 1 10.32 27.49 14.70 o 3 6 1 219.04 229.50 21.10 o 4 6 1 246.60 253.79 20.46 o 5 6 1 273.87 247.40 25.57 o 6 6 1 21.37 12.79 18.54 o 7 6 1 1.01 16.62 14.70 o 8 6 1 0.99 -15.34 19.18 o -4 7 1 58.69 31.32 24.29 o -3 7 1 210.22 233.97 25.57 o -2 7 1 4.58 13.42 16.62 o -1 7 1 53.08 14.70 21.74 o 0 7 1 119.70 125.30 21.74 o 1 7 1 35.98 44.75 19.82 o 2 7 1 35.02 42.19 20.46 o 3 7 1 51.06 17.26 18.54 o -14 0 2 145.48 136.80 21.10 o -12 0 2 17.98 15.98 14.70 o -10 0 2 2.12 5.75 10.87 o -8 0 2 589.88 615.62 20.46 o -6 0 2 1041.79 1081.01 20.46 o -4 0 2 1672.69 1740.73 21.74 o -2 0 2 1020.32 941.01 12.15 o 0 0 2 998.82 908.40 10.23 o 2 0 2 4324.16 4045.94 29.41 o 4 0 2 2526.52 2583.93 28.77 o 6 0 2 416.99 411.69 15.98 o 8 0 2 89.10 83.74 13.42 o 10 0 2 17.45 15.34 12.15 o 12 0 2 7.93 -14.70 15.98 o 14 0 2 343.67 367.58 28.13 o -15 1 2 4.31 3.20 17.26 o -14 1 2 14.73 8.95 17.26 o -13 1 2 20.40 17.90 16.62 o -12 1 2 549.75 506.30 27.49 o -11 1 2 484.68 491.60 24.93 o -10 1 2 31.98 19.82 14.70 o -9 1 2 51.85 59.45 11.51 o -8 1 2 1091.89 1149.41 26.21 o -7 1 2 199.15 182.19 12.15 o -6 1 2 148.18 145.75 10.87 o -5 1 2 352.22 398.90 14.06 o -4 1 2 9.61 0.64 6.39 o -3 1 2 1788.64 2091.69 23.01 o -2 1 2 2715.79 2652.33 23.65 o -1 1 2 1307.91 1301.55 15.34 o 0 1 2 5248.30 5023.38 32.60 o 1 1 2 7316.47 6972.52 41.55 o 2 1 2 336.08 327.31 10.87 o 3 1 2 2561.63 2557.72 27.49 o 4 1 2 719.52 715.98 16.62 o 5 1 2 49.45 40.27 8.95 o 6 1 2 243.44 232.69 12.79 o 7 1 2 1466.92 1448.59 30.68 o 8 1 2 43.81 38.36 11.51 o 9 1 2 15.51 -1.92 12.15 o 10 1 2 196.04 223.74 17.90 o 11 1 2 895.42 887.95 33.88 o 12 1 2 1.33 -5.75 15.34 o 13 1 2 13.96 23.01 16.62 o 14 1 2 182.37 184.11 25.57 o -14 2 2 78.26 64.57 19.18 o -13 2 2 89.46 71.60 17.90 o -12 2 2 4.77 2.56 14.70 o -11 2 2 9.10 2.56 14.70 o -10 2 2 56.92 59.45 12.79 o -9 2 2 48.92 48.58 13.42 o -8 2 2 6.27 12.79 10.23 o -7 2 2 11.34 3.84 8.95 o -6 2 2 27.51 26.21 9.59 o -5 2 2 2772.40 2940.00 37.08 o -4 2 2 334.47 303.65 12.15 o -3 2 2 1021.52 1079.09 19.82 o -2 2 2 2630.16 2574.98 28.77 o -1 2 2 233.12 211.60 9.59 o 0 2 2 152.54 154.70 8.95 o 1 2 2 180.09 217.35 9.59 o 2 2 2 199.55 163.65 10.23 o 3 2 2 127.26 104.84 10.23 o 4 2 2 1379.95 1458.81 26.21 o 5 2 2 132.99 134.25 10.87 o 6 2 2 457.88 443.65 18.54 o 7 2 2 10.43 18.54 10.23 o 8 2 2 124.43 140.64 14.06 o 9 2 2 385.26 368.22 22.37 o 10 2 2 593.40 572.15 26.21 o 11 2 2 25.80 37.08 14.70 o 12 2 2 113.86 113.79 20.46 o 13 2 2 146.92 187.31 22.37 o -14 3 2 53.67 65.84 19.18 o -13 3 2 114.85 117.63 19.18 o -12 3 2 28.52 42.19 14.70 o -11 3 2 0.16 6.39 14.70 o -10 3 2 479.39 450.05 25.57 o -9 3 2 659.04 658.45 27.49 o -8 3 2 228.77 224.38 17.90 o -7 3 2 335.36 283.84 17.26 o -6 3 2 17.07 8.95 10.23 o -5 3 2 259.56 271.05 15.34 o -4 3 2 15.92 17.90 8.31 o -3 3 2 63.10 65.21 9.59 o -2 3 2 192.01 204.57 12.15 o -1 3 2 33.52 30.05 8.31 o 0 3 2 19.82 8.31 8.31 o 1 3 2 908.05 1073.97 22.37 o 2 3 2 310.37 322.19 14.06 o 3 3 2 27.77 17.90 10.23 o 4 3 2 707.08 714.70 21.10 o 5 3 2 311.57 315.80 16.62 o 6 3 2 15.25 14.70 11.51 o 7 3 2 126.71 130.41 14.70 o 8 3 2 139.00 152.79 17.26 o 9 3 2 50.60 65.84 14.70 o 10 3 2 154.92 160.46 18.54 o 11 3 2 52.54 67.76 15.98 o 12 3 2 16.22 26.85 15.98 o 13 3 2 0.64 3.20 19.18 o -12 4 2 6.70 -21.10 21.10 o -11 4 2 9.14 -1.28 16.62 o -10 4 2 30.25 46.67 15.34 o -9 4 2 3.61 7.67 15.34 o -8 4 2 0.45 19.82 12.15 o -7 4 2 71.90 83.74 14.06 o -6 4 2 165.31 150.87 16.62 o -5 4 2 318.11 310.69 17.26 o -4 4 2 0.28 13.42 10.23 o -3 4 2 1173.04 1171.78 28.77 o -2 4 2 38.19 47.31 10.87 o -1 4 2 758.55 774.80 23.01 o 0 4 2 14.39 8.95 10.23 o 1 4 2 1201.52 1166.03 28.77 o 2 4 2 4.57 0.00 10.23 o 3 4 2 3.71 6.39 11.51 o 4 4 2 241.82 239.09 17.26 o 5 4 2 832.84 840.64 28.77 o 6 4 2 44.52 33.88 14.06 o 7 4 2 15.35 8.31 14.06 o 8 4 2 7.62 19.18 14.06 o 9 4 2 869.58 907.12 34.52 o 10 4 2 0.73 3.20 14.70 o 11 4 2 76.34 109.95 17.90 o 12 4 2 61.36 42.19 23.01 o -11 5 2 0.01 5.11 18.54 o -10 5 2 83.02 89.50 19.18 o -9 5 2 38.82 26.85 17.90 o -8 5 2 7.42 -16.62 16.62 o -7 5 2 66.79 70.32 14.70 o -6 5 2 94.03 123.38 16.62 o -5 5 2 5.69 4.47 13.42 o -4 5 2 405.35 416.16 21.74 o -3 5 2 117.14 102.28 16.62 o -2 5 2 265.65 247.40 18.54 o -1 5 2 156.02 161.10 17.26 o 0 5 2 303.98 286.39 20.46 o 1 5 2 5.11 -4.47 12.79 o 2 5 2 0.04 5.75 12.15 o 3 5 2 0.01 -11.51 13.42 o 4 5 2 136.69 152.79 16.62 o 5 5 2 2.92 6.39 12.79 o 6 5 2 22.83 19.82 15.98 o 7 5 2 17.35 30.68 14.06 o 8 5 2 407.38 418.08 26.85 o 9 5 2 29.39 42.83 15.98 o 10 5 2 51.44 44.11 18.54 o -8 6 2 30.01 26.85 18.54 o -7 6 2 1.58 -6.39 17.26 o -6 6 2 28.83 27.49 18.54 o -5 6 2 88.64 92.69 19.18 o -4 6 2 7.23 -4.47 17.26 o -3 6 2 22.54 34.52 15.34 o -2 6 2 122.93 91.42 20.46 o -1 6 2 88.37 106.76 14.70 o 0 6 2 68.34 63.29 15.98 o 1 6 2 67.79 104.84 14.70 o 2 6 2 4.19 20.46 12.15 o 3 6 2 33.19 55.62 15.34 o 4 6 2 34.49 35.16 14.70 o 5 6 2 59.65 68.40 19.82 o 6 6 2 75.46 82.47 19.18 o 7 6 2 16.86 0.00 19.82 o -4 7 2 13.04 31.32 21.10 o -3 7 2 262.97 226.30 28.77 o -2 7 2 12.35 11.51 18.54 o -1 7 2 3.26 11.51 16.62 o 0 7 2 14.54 41.55 16.62 o 1 7 2 9.65 23.65 18.54 o 2 7 2 76.33 79.91 18.54 o 3 7 2 0.33 -1.92 19.18 o -15 0 3 400.25 387.40 28.13 o -13 0 3 127.58 103.56 19.18 o -11 0 3 19.78 32.60 13.42 o -9 0 3 370.31 340.73 17.90 o -7 0 3 756.73 731.32 20.46 o -5 0 3 2.60 18.54 6.39 o -3 0 3 10603.97 9713.07 54.34 o -1 0 3 7236.30 7000.01 39.63 o 1 0 3 2.19 -1.28 5.75 o 3 0 3 5.76 7.67 6.39 o 5 0 3 1.13 1.28 7.03 o 7 0 3 9.33 12.79 9.59 o 9 0 3 932.93 947.40 30.68 o 11 0 3 1058.47 1132.79 35.80 o 13 0 3 220.65 194.98 21.74 o -15 1 3 57.00 28.77 20.46 o -14 1 3 45.93 1.28 18.54 o -13 1 3 17.39 14.06 15.34 o -12 1 3 27.17 40.91 15.98 o -11 1 3 50.53 59.45 13.42 o -10 1 3 75.75 62.65 14.06 o -9 1 3 118.91 132.33 13.42 o -8 1 3 2850.76 3019.27 42.19 o -7 1 3 1618.09 1643.56 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