#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012255.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_2012255_Fobs loop_ _publ_author_name 'Alfonso, Montserrat' 'Wang, Yi' 'Stoeckli-Evans, Helen' _publ_section_title ; Hydrogen bonding in the inner-salt zwitterion and in two different charged forms of 5,6-bis(2-pyridyl)pyrazine-2,3-dicarboxylic acid ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1184 _journal_page_last 1188 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.559 _cell_angle_gamma 90.000 _cell_length_a 19.5883 _cell_length_b 8.0623 _cell_length_c 22.9364 _exptl_crystal_F_000 1652.00 _reflns_d_resolution_high 0.8126 _[local]_cod_data_source_file gd1159IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' compound 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.06 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 48054.04 40222.37 808.12 o 4 0 0 100.68 20.86 88.45 o 6 0 0 2735.28 3100.99 117.69 o 8 0 0 18537.01 19051.74 665.20 o 10 0 0 2547.83 2624.50 76.34 o 12 0 0 9286.40 9453.19 209.67 o 14 0 0 1586.75 1754.67 86.77 o 16 0 0 6568.04 6739.94 307.46 o 18 0 0 661.64 501.56 95.60 o 20 0 0 641.10 602.29 97.78 o 22 0 0 830.51 1022.17 145.98 o 24 0 0 396.33 388.67 153.71 o 1 1 0 1614.85 1438.22 145.34 o 3 1 0 690.86 920.85 66.66 o 5 1 0 12391.29 12707.52 169.73 o 7 1 0 13589.41 13006.28 174.67 o 9 1 0 28972.17 32158.47 645.33 o 11 1 0 2298.70 2377.95 53.11 o 13 1 0 2.18 4.76 54.09 o 15 1 0 754.73 660.84 58.66 o 17 1 0 680.28 662.30 80.45 o 19 1 0 0.16 -5.49 70.55 o 21 1 0 10.88 -37.36 73.86 o 23 1 0 71.46 123.97 91.40 o 0 2 0 15639.75 15247.21 389.10 o 2 2 0 20566.98 20296.70 403.29 o 4 2 0 69349.59 73318.37 1692.43 o 6 2 0 2196.42 2056.32 66.58 o 8 2 0 2709.05 2974.76 67.96 o 10 2 0 3492.95 3586.39 70.09 o 12 2 0 6909.13 7326.83 107.23 o 14 2 0 0.01 26.51 49.93 o 16 2 0 66.96 40.34 59.20 o 18 2 0 120.58 126.22 70.91 o 20 2 0 245.21 249.51 67.55 o 22 2 0 18.01 60.00 95.80 o 1 3 0 68.52 6.32 74.83 o 3 3 0 3689.35 3531.67 95.34 o 5 3 0 104.53 68.24 52.89 o 7 3 0 1575.62 1600.33 59.88 o 9 3 0 3655.72 3646.26 76.59 o 11 3 0 192.08 91.79 55.59 o 13 3 0 9611.22 9596.48 224.08 o 15 3 0 522.18 561.28 80.15 o 17 3 0 177.61 99.54 72.24 o 19 3 0 100.52 72.93 67.16 o 21 3 0 0.33 -31.77 90.38 o 0 4 0 3242.74 3294.30 135.64 o 2 4 0 2293.89 2110.83 250.85 o 4 4 0 7035.32 7630.79 119.60 o 6 4 0 1226.98 1178.35 60.47 o 8 4 0 8267.75 9174.91 179.43 o 10 4 0 8.95 3.89 55.01 o 12 4 0 3680.47 3629.64 93.05 o 14 4 0 817.54 786.00 81.79 o 16 4 0 644.53 593.03 74.31 o 18 4 0 7.94 -15.48 81.47 o 20 4 0 12.64 -18.87 102.04 o 22 4 0 0.05 125.05 148.74 o 1 5 0 3881.30 4018.40 108.89 o 3 5 0 13433.46 14093.19 658.50 o 5 5 0 1012.77 989.90 97.89 o 7 5 0 208.92 211.31 73.28 o 9 5 0 422.95 426.07 70.43 o 11 5 0 885.40 818.95 62.59 o 13 5 0 54.26 66.21 79.47 o 15 5 0 1023.75 1062.74 78.36 o 17 5 0 545.21 465.22 77.22 o 19 5 0 35.58 111.30 102.94 o 0 6 0 1619.90 1569.20 152.25 o 2 6 0 391.65 346.55 101.09 o 4 6 0 18.90 22.87 86.22 o 6 6 0 16.25 -8.79 86.76 o 8 6 0 204.48 219.57 109.68 o 10 6 0 363.12 384.86 91.18 o 12 6 0 182.09 175.96 78.74 o 14 6 0 451.16 481.95 86.95 o 16 6 0 184.13 137.34 102.37 o 18 6 0 44.39 59.37 108.77 o 1 7 0 501.88 523.12 152.06 o 3 7 0 18.68 10.08 122.87 o 5 7 0 1322.46 1343.87 123.91 o 7 7 0 298.23 231.12 113.02 o 9 7 0 121.09 137.60 92.16 o 11 7 0 49.14 137.06 113.48 o 13 7 0 3.70 21.65 98.34 o 15 7 0 28.88 17.37 88.42 o 17 7 0 75.73 58.28 211.54 o 2 8 0 2830.52 3028.15 200.76 o 4 8 0 39.86 27.90 125.92 o 6 8 0 218.60 134.19 127.37 o 8 8 0 660.95 682.64 123.31 o 10 8 0 3.99 32.49 142.61 o 12 8 0 31.24 63.33 144.09 o 14 8 0 15.44 -56.81 209.44 o 3 9 0 70.50 92.11 202.76 o 5 9 0 34.60 60.48 175.95 o 7 9 0 155.54 46.36 146.61 o 9 9 0 278.10 205.77 151.39 o -22 1 1 6.90 33.87 81.87 o -20 1 1 538.82 526.35 68.05 o -18 1 1 181.96 265.53 78.98 o -16 1 1 8.59 -3.88 50.04 o -14 1 1 27.86 43.67 40.77 o -12 1 1 6130.47 6248.08 144.98 o -10 1 1 34.22 28.84 43.11 o -8 1 1 6001.78 6120.63 87.15 o -6 1 1 336.77 321.15 59.40 o -4 1 1 378.18 224.69 65.16 o -2 1 1 1627.23 2105.93 116.50 o 2 1 1 5010.35 3359.56 134.44 o 4 1 1 14.90 132.19 56.51 o 6 1 1 1472.87 1666.08 61.86 o 8 1 1 159.24 192.63 51.42 o 10 1 1 5585.48 5976.23 111.41 o 12 1 1 1475.69 1369.38 67.63 o 14 1 1 119.69 100.39 54.14 o 16 1 1 2094.30 1933.25 71.17 o 18 1 1 11.72 -2.53 59.17 o 20 1 1 2.47 30.41 71.84 o 22 1 1 26.60 -29.10 83.18 o -23 2 1 77.28 63.70 93.74 o -21 2 1 23.84 24.63 69.78 o -19 2 1 132.52 128.35 62.09 o -17 2 1 45.95 76.76 55.35 o -15 2 1 1098.53 1115.08 50.18 o -13 2 1 4876.19 4878.30 101.61 o -11 2 1 0.94 -8.79 37.09 o -9 2 1 137.34 76.31 50.89 o -7 2 1 4222.19 4721.72 78.98 o -5 2 1 1432.47 1194.51 70.51 o -3 2 1 22967.53 24949.89 359.46 o -1 2 1 2011.89 1501.24 110.22 o 1 2 1 67770.03 67664.41 616.90 o 3 2 1 103720.68 116295.98 2404.83 o 5 2 1 4735.12 4420.60 86.52 o 7 2 1 3243.68 3162.73 65.44 o 9 2 1 1453.45 1515.82 50.37 o 11 2 1 832.26 749.81 59.65 o 13 2 1 94.29 54.21 55.63 o 15 2 1 993.81 959.07 60.91 o 17 2 1 3.49 -4.25 70.18 o 19 2 1 114.11 68.39 66.75 o 21 2 1 197.32 292.17 79.70 o 23 2 1 4.57 111.67 84.26 o -22 3 1 0.27 39.63 78.13 o -20 3 1 6.55 56.19 73.52 o -18 3 1 1581.56 1475.25 84.64 o -16 3 1 1.40 19.75 63.96 o -14 3 1 20.96 -13.98 50.62 o -12 3 1 60.03 54.27 50.56 o -10 3 1 97.59 98.39 50.34 o -8 3 1 7749.61 8407.99 186.05 o -6 3 1 6940.76 7286.36 132.61 o -4 3 1 23807.61 24888.09 552.35 o -2 3 1 65365.66 70299.41 1144.50 o 0 3 1 11745.69 11225.09 195.74 o 2 3 1 2968.17 2733.56 129.98 o 4 3 1 469.79 599.41 58.28 o 6 3 1 4086.69 4239.78 118.48 o 8 3 1 43.79 92.00 50.31 o 10 3 1 580.97 528.42 49.48 o 12 3 1 487.01 488.68 54.26 o 14 3 1 29.41 11.45 50.84 o 16 3 1 1640.14 1736.71 78.38 o 18 3 1 135.91 192.94 65.76 o 20 3 1 87.93 127.20 82.29 o 22 3 1 88.89 77.87 84.96 o -21 4 1 104.44 95.40 85.28 o -19 4 1 0.39 11.69 73.12 o -17 4 1 388.78 384.92 82.02 o -15 4 1 1203.28 1239.83 66.75 o -13 4 1 1567.48 1586.53 64.35 o -11 4 1 3865.78 3912.55 77.02 o -9 4 1 0.45 9.40 49.21 o -7 4 1 3022.82 2793.52 86.24 o -5 4 1 634.11 623.13 73.46 o -3 4 1 9331.95 9424.89 151.18 o -1 4 1 1124.82 1037.35 86.47 o 1 4 1 1010.80 734.35 87.20 o 3 4 1 2355.50 2338.55 94.27 o 5 4 1 5229.25 5478.58 103.01 o 7 4 1 727.77 683.02 54.41 o 9 4 1 1756.23 1748.25 67.14 o 11 4 1 1124.93 1204.27 69.88 o 13 4 1 2184.11 2100.57 69.26 o 15 4 1 24.85 30.41 64.36 o 17 4 1 134.53 193.94 81.61 o 19 4 1 111.44 165.68 74.51 o 21 4 1 65.42 194.57 102.84 o -20 5 1 84.11 92.78 104.55 o -18 5 1 136.11 155.40 101.56 o -16 5 1 194.91 179.52 82.40 o -14 5 1 223.48 169.78 74.60 o -12 5 1 845.46 779.38 70.55 o -10 5 1 646.82 577.54 59.99 o -8 5 1 208.56 183.26 62.50 o -6 5 1 456.49 395.07 73.74 o -4 5 1 1355.74 1313.72 93.36 o -2 5 1 5568.61 5513.10 129.02 o 0 5 1 7291.55 7515.57 138.08 o 2 5 1 47.82 13.28 76.63 o 4 5 1 1136.46 1056.48 81.18 o 6 5 1 996.81 914.68 77.54 o 8 5 1 853.43 764.44 61.29 o 10 5 1 363.38 319.10 62.33 o 12 5 1 1055.63 1104.44 79.89 o 14 5 1 1119.36 1051.32 86.34 o 16 5 1 277.98 208.97 82.74 o 18 5 1 231.86 91.36 91.49 o 20 5 1 53.27 16.04 93.87 o -19 6 1 4.93 27.68 93.64 o -17 6 1 170.40 223.00 85.79 o -15 6 1 422.76 369.59 85.53 o -13 6 1 518.86 625.15 84.53 o -11 6 1 2031.49 2143.63 100.47 o -9 6 1 299.44 226.78 92.48 o -7 6 1 651.74 682.52 85.09 o -5 6 1 1636.46 1648.28 105.13 o -3 6 1 105.16 111.43 106.56 o -1 6 1 8.16 11.05 74.98 o 1 6 1 1246.13 1204.43 96.16 o 3 6 1 2727.16 2709.23 102.82 o 5 6 1 2301.82 2236.22 110.66 o 7 6 1 402.40 366.14 92.01 o 9 6 1 795.53 754.07 116.85 o 11 6 1 8.37 74.21 89.97 o 13 6 1 595.54 675.47 92.64 o 15 6 1 0.41 -44.93 73.93 o 17 6 1 32.12 58.34 111.38 o 19 6 1 10.51 146.11 109.41 o -16 7 1 492.47 534.83 117.85 o -14 7 1 25.23 10.21 88.03 o -12 7 1 0.67 -23.67 98.70 o -10 7 1 140.01 224.63 115.68 o -8 7 1 0.08 19.91 112.11 o -6 7 1 19.40 61.40 111.18 o -4 7 1 592.91 563.21 117.54 o -2 7 1 1663.99 1704.80 158.92 o 0 7 1 496.85 596.72 155.25 o 2 7 1 852.19 890.28 133.30 o 4 7 1 3543.61 3449.36 145.89 o 6 7 1 910.52 943.74 120.79 o 8 7 1 116.89 94.62 113.29 o 10 7 1 4.83 88.78 91.33 o 12 7 1 485.04 445.11 98.95 o 14 7 1 65.98 66.81 116.85 o 16 7 1 8.31 25.89 101.33 o -13 8 1 17.86 118.18 145.39 o -11 8 1 45.02 -29.16 144.87 o -9 8 1 45.23 9.25 117.92 o -7 8 1 142.77 109.77 117.16 o -5 8 1 320.82 309.48 118.06 o -3 8 1 1416.03 1575.61 161.67 o 1 8 1 375.28 444.32 167.41 o 3 8 1 172.72 166.68 116.78 o 5 8 1 451.88 429.01 131.14 o 7 8 1 635.79 610.14 121.98 o 9 8 1 0.06 8.22 115.74 o 11 8 1 37.16 34.94 142.01 o 13 8 1 78.18 20.75 120.98 o -8 9 1 152.23 187.26 149.33 o -6 9 1 50.35 78.56 158.23 o -4 9 1 39.72 10.98 188.62 o 2 9 1 10.84 9.90 212.12 o 4 9 1 0.31 -13.73 174.77 o 6 9 1 314.97 366.04 159.98 o 8 9 1 129.45 27.20 149.54 o -24 0 2 265.32 182.73 155.79 o -22 0 2 0.30 -35.95 115.57 o -20 0 2 233.22 159.18 94.36 o -18 0 2 69.74 83.89 78.32 o -16 0 2 328.60 310.42 72.30 o -14 0 2 1458.24 1382.89 70.54 o -12 0 2 6417.68 6660.47 126.84 o -10 0 2 20173.77 23915.21 428.67 o -8 0 2 81.51 117.39 73.47 o -6 0 2 8818.01 10101.15 273.31 o -4 0 2 16272.34 12881.92 232.86 o -2 0 2 25462.12 18738.79 360.95 o 2 0 2 3630.57 4845.59 215.73 o 4 0 2 41460.55 37155.45 671.34 o 6 0 2 7350.95 8025.41 239.59 o 8 0 2 0.58 23.85 71.75 o 10 0 2 24544.81 25409.73 671.43 o 12 0 2 7.79 -2.05 69.63 o 14 0 2 42.46 50.99 71.28 o 16 0 2 84.09 67.43 87.50 o 18 0 2 1347.82 1133.23 119.16 o 20 0 2 48.69 54.47 114.44 o 22 0 2 196.21 327.84 117.75 o -23 1 2 18.39 3.82 83.96 o -21 1 2 15.84 16.19 66.48 o -19 1 2 108.85 58.82 56.25 o -17 1 2 413.72 395.08 53.68 o -15 1 2 0.48 3.69 38.73 o -13 1 2 95.13 101.15 46.51 o -11 1 2 1227.98 1143.29 49.44 o -9 1 2 5005.26 5208.90 73.55 o -7 1 2 2146.42 1947.63 65.48 o -5 1 2 16814.50 17044.33 168.50 o -3 1 2 12949.36 10891.54 286.32 o -1 1 2 16821.78 14559.42 240.73 o 1 1 2 11005.52 10527.67 221.13 o 3 1 2 12926.13 10939.15 168.00 o 5 1 2 82.65 118.04 65.75 o 7 1 2 1336.72 1431.80 56.56 o 9 1 2 6900.65 7388.20 133.34 o 11 1 2 900.28 859.09 58.13 o 13 1 2 1.45 17.19 49.44 o 15 1 2 867.78 790.94 51.38 o 17 1 2 35.97 66.24 64.41 o 19 1 2 154.67 189.61 71.56 o 21 1 2 3.74 50.78 73.37 o 23 1 2 9.41 -42.28 84.59 o -22 2 2 185.54 146.36 91.15 o -20 2 2 594.01 559.55 84.10 o -18 2 2 164.28 160.46 59.72 o -16 2 2 3074.44 3101.43 80.74 o 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o 7 3 2 3736.34 3933.02 87.63 o 9 3 2 3662.44 3850.47 69.83 o 11 3 2 9.89 14.47 43.28 o 13 3 2 724.35 661.59 55.15 o 15 3 2 840.61 797.61 73.90 o 17 3 2 468.90 516.05 72.38 o 19 3 2 27.96 27.09 66.22 o 21 3 2 76.79 152.98 92.19 o -20 4 2 62.23 124.29 83.12 o -18 4 2 3.97 40.94 61.67 o -16 4 2 571.74 571.24 73.32 o -14 4 2 2264.65 2267.74 74.19 o -12 4 2 122.79 88.35 55.55 o -10 4 2 629.39 582.64 52.18 o -8 4 2 396.91 328.15 57.86 o -6 4 2 131.21 93.24 64.72 o -4 4 2 14331.85 15579.04 266.17 o -2 4 2 218.91 133.14 69.39 o 0 4 2 3.69 4.91 72.47 o 2 4 2 333.17 348.91 91.13 o 4 4 2 2031.66 2209.06 143.07 o 6 4 2 2930.81 2874.50 70.59 o 8 4 2 0.32 5.41 51.19 o 10 4 2 1810.61 1864.82 61.24 o 12 4 2 586.91 614.69 65.75 o 14 4 2 16.63 0.73 78.39 o 16 4 2 754.20 751.18 83.30 o 18 4 2 208.30 226.86 73.68 o 20 4 2 2.24 -58.72 90.01 o -19 5 2 110.63 193.60 83.93 o -17 5 2 91.36 129.02 74.26 o -15 5 2 385.85 412.27 74.49 o -13 5 2 506.60 505.73 63.42 o -11 5 2 340.64 351.64 59.73 o -9 5 2 472.12 432.10 51.97 o -7 5 2 624.25 513.07 71.91 o -5 5 2 2051.97 1993.29 86.77 o -3 5 2 847.66 893.19 81.36 o -1 5 2 1553.67 1584.86 93.24 o 1 5 2 7573.52 7525.40 172.17 o 3 5 2 4847.93 4880.87 145.24 o 5 5 2 7886.80 8006.74 174.67 o 7 5 2 219.90 212.51 72.11 o 9 5 2 921.83 881.04 65.39 o 11 5 2 1.53 5.97 71.70 o 13 5 2 3470.06 3645.65 98.29 o 15 5 2 222.02 210.71 75.84 o 17 5 2 426.61 469.11 69.28 o 19 5 2 2.80 -15.92 92.65 o -18 6 2 6.82 8.64 108.46 o -16 6 2 52.09 110.82 101.01 o -14 6 2 109.85 117.89 73.42 o -12 6 2 10.94 8.52 74.31 o -10 6 2 2177.50 2311.24 85.11 o -8 6 2 151.83 112.08 82.17 o -6 6 2 970.13 906.48 83.11 o -4 6 2 136.99 101.08 75.10 o -2 6 2 0.64 16.29 73.23 o 0 6 2 1348.71 1362.94 92.75 o 2 6 2 274.54 277.71 74.39 o 4 6 2 123.97 144.07 72.99 o 6 6 2 62.07 37.56 70.99 o 8 6 2 328.36 280.68 92.07 o 10 6 2 234.59 212.62 85.35 o 12 6 2 644.72 620.08 91.89 o 14 6 2 270.85 270.61 76.81 o 16 6 2 23.77 59.82 97.21 o 18 6 2 18.63 -8.54 84.60 o -15 7 2 454.81 334.33 104.61 o -13 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