#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/47/2104781.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_2104781_Fobs loop_ _publ_author_name 'Budzianowski, Armand' 'Derzsi, Mariana' 'Leszczy\'nski, Piotr J.' 'Cyra\'nski, Micha\/l K.' 'Grochala, Wojciech' _publ_section_title ; Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions ; _journal_coeditor_code EB5006 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 451 _journal_page_last 457 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.484 _cell_angle_beta 88.111 _cell_angle_gamma 77.487 _cell_length_a 5.3552 _cell_length_b 7.4832 _cell_length_c 16.5055 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7401 _cod_data_source_file eb5006PHSb-100Ksup4.hkl _cod_data_source_block PHSb-100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' AFM in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.65 _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, -z' 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 0 708.19 798.75 19.58 o 2 0 0 3560.59 3629.03 41.86 o 3 0 0 3902.64 4149.56 84.64 o 4 0 0 2.97 34.38 40.78 o 5 0 0 288.86 281.47 54.45 o 6 0 0 76.61 127.81 70.96 o -6 1 0 33.93 51.41 73.13 o -5 1 0 55.98 110.72 50.76 o -4 1 0 113.82 152.54 47.10 o -3 1 0 493.66 589.29 35.41 o -2 1 0 215.45 177.38 20.13 o -1 1 0 180.81 248.11 32.63 o 1 1 0 137.49 159.73 14.94 o 2 1 0 99.64 82.07 14.63 o 3 1 0 0.01 -18.74 18.74 o 4 1 0 3.11 18.32 39.24 o 5 1 0 21.11 -2.85 47.31 o 6 1 0 36.84 153.35 58.29 o -6 2 0 36.95 46.04 56.03 o -5 2 0 1.38 124.88 55.21 o -4 2 0 17.90 115.91 53.68 o -3 2 0 323.17 334.67 30.48 o -2 2 0 1231.85 1323.35 36.00 o -1 2 0 5948.41 5801.17 68.01 o 0 2 0 21800.24 21786.65 116.44 o 1 2 0 1989.77 2031.49 40.77 o 2 2 0 1020.38 952.10 19.64 o 3 2 0 4809.80 4863.80 99.57 o 4 2 0 868.90 944.78 60.76 o 5 2 0 157.32 118.64 55.56 o 6 2 0 117.20 119.20 51.47 o 7 2 0 49.31 0.16 115.92 o -6 3 0 0.10 -3.59 84.62 o -5 3 0 17.63 21.34 55.24 o -4 3 0 105.50 112.51 53.24 o -3 3 0 431.98 375.27 44.37 o -2 3 0 166.52 162.98 24.50 o -1 3 0 599.10 586.10 29.97 o 0 3 0 323.97 356.10 26.68 o 1 3 0 5.54 29.91 17.05 o 2 3 0 105.94 107.62 24.39 o 3 3 0 59.21 49.42 24.73 o 4 3 0 0.16 11.38 59.15 o 5 3 0 177.94 160.78 56.68 o 6 3 0 1.00 43.33 59.26 o 7 3 0 2.94 -15.31 122.52 o -5 4 0 36.14 32.43 57.44 o -4 4 0 132.85 208.91 48.52 o -3 4 0 168.30 262.83 48.47 o -2 4 0 2522.98 2621.97 51.91 o -1 4 0 15.92 13.20 28.49 o 0 4 0 501.65 501.17 31.19 o 1 4 0 1.75 13.75 14.04 o 2 4 0 218.91 254.82 30.19 o 3 4 0 37.83 51.22 37.25 o 4 4 0 99.44 142.88 60.12 o 5 4 0 145.30 133.49 59.81 o 6 4 0 0.97 -29.51 59.84 o -5 5 0 0.55 -24.22 61.98 o -4 5 0 14.81 51.49 57.23 o -3 5 0 119.86 159.67 55.57 o -2 5 0 20.94 -5.21 50.15 o -1 5 0 299.59 305.85 37.97 o 0 5 0 573.46 577.19 32.39 o 1 5 0 2.06 5.81 26.83 o 2 5 0 120.31 133.79 36.73 o 3 5 0 53.96 243.56 44.09 o 4 5 0 78.22 63.93 48.21 o 5 5 0 0.45 23.68 60.96 o 6 5 0 12.38 -14.13 61.74 o -4 6 0 55.40 -2.18 72.84 o -3 6 0 0.34 88.01 71.83 o -2 6 0 585.55 525.40 61.34 o -1 6 0 857.58 845.93 64.23 o 0 6 0 547.96 554.31 41.21 o 1 6 0 430.50 422.69 45.86 o 2 6 0 525.66 590.22 45.09 o 3 6 0 141.69 113.98 40.59 o 4 6 0 6.81 -8.13 41.91 o 5 6 0 49.75 24.14 60.37 o 6 6 0 131.88 139.01 66.31 o -3 7 0 37.86 -4.02 73.73 o -2 7 0 13.96 -2.66 59.82 o -1 7 0 66.27 67.84 60.36 o 0 7 0 337.42 419.89 57.03 o 1 7 0 13.03 0.25 51.58 o 2 7 0 325.41 364.04 43.75 o 3 7 0 185.91 194.58 43.21 o 4 7 0 19.18 29.82 43.64 o 5 7 0 5.91 22.39 60.38 o 6 7 0 18.94 26.20 94.61 o -2 8 0 0.25 14.28 62.61 o -1 8 0 84.15 78.82 59.62 o 0 8 0 17.17 58.65 71.98 o 1 8 0 0.02 -15.75 57.46 o 2 8 0 559.98 612.78 57.66 o 3 8 0 1.11 40.43 52.99 o 4 8 0 1.04 -21.69 41.64 o 5 8 0 47.26 13.30 62.69 o -1 9 0 42.93 53.51 98.38 o 0 9 0 127.53 159.23 108.69 o 1 9 0 4.44 92.85 84.47 o 2 9 0 148.28 206.27 77.77 o 3 9 0 11.58 -12.41 71.21 o 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-11.63 60.96 o -5 -5 1 27.43 28.21 57.72 o -4 -5 1 59.91 56.19 39.96 o -3 -5 1 38.05 111.13 43.73 o -2 -5 1 97.93 84.81 37.95 o -1 -5 1 45.22 51.95 28.92 o 0 -5 1 245.81 281.63 42.93 o 1 -5 1 160.19 205.22 50.28 o 2 -5 1 8.74 24.37 50.26 o 3 -5 1 318.42 308.56 47.60 o 4 -5 1 55.93 12.71 55.94 o 5 -5 1 7.29 1.06 61.10 o -6 -4 1 207.06 178.13 59.22 o -5 -4 1 83.84 78.18 57.06 o -4 -4 1 740.95 719.87 60.85 o -3 -4 1 362.05 348.22 38.66 o -2 -4 1 0.60 25.55 30.18 o -1 -4 1 13.86 -21.68 22.29 o 0 -4 1 15.51 0.74 31.74 o 1 -4 1 2434.28 2483.23 69.62 o 2 -4 1 9.46 93.19 40.70 o 3 -4 1 428.68 462.60 49.27 o 4 -4 1 302.30 383.78 50.45 o 5 -4 1 54.79 53.79 49.53 o -7 -3 1 14.63 26.79 122.73 o -6 -3 1 0.85 -38.20 59.50 o -5 -3 1 41.92 48.76 55.26 o -4 -3 1 46.23 27.10 57.66 o -3 -3 1 34.86 50.76 35.10 o -2 -3 1 10.19 50.59 26.95 o -1 -3 1 10.95 63.52 17.94 o 0 -3 1 2.77 1.54 25.68 o 1 -3 1 46.24 77.04 19.49 o 2 -3 1 246.02 200.47 25.93 o 3 -3 1 0.10 -0.51 54.93 o 4 -3 1 38.18 62.45 53.17 o 5 -3 1 12.51 3.85 54.16 o 6 -3 1 4.88 0.14 87.56 o -7 -2 1 149.07 67.53 117.24 o -6 -2 1 125.98 126.48 50.91 o -5 -2 1 96.11 94.92 54.83 o -4 -2 1 207.60 264.25 55.63 o -3 -2 1 1.23 1.67 21.44 o -2 -2 1 209.28 166.79 15.82 o -1 -2 1 66.17 33.63 14.26 o 0 -2 1 149.34 163.03 24.65 o 1 -2 1 5216.42 4947.75 57.64 o 2 -2 1 3.75 -6.62 22.60 o 3 -2 1 534.94 609.69 39.75 o 4 -2 1 1135.57 1229.61 58.74 o 5 -2 1 223.73 238.79 55.00 o 6 -2 1 127.21 85.31 56.30 o -6 -1 1 0.41 23.28 56.71 o -5 -1 1 0.49 -12.79 47.32 o -4 -1 1 51.49 21.33 39.87 o -3 -1 1 10.02 0.85 21.78 o -2 -1 1 344.07 399.13 16.44 o -1 -1 1 65.16 38.91 15.13 o 0 -1 1 91.13 85.58 8.83 o 1 -1 1 68.06 76.67 19.44 o 2 -1 1 239.70 312.40 25.90 o 3 -1 1 833.46 874.30 32.87 o 4 -1 1 502.67 506.61 46.94 o 5 -1 1 254.51 238.09 51.51 o 6 -1 1 633.12 637.70 78.27 o -6 0 1 201.09 235.95 71.88 o -5 0 1 668.24 649.79 62.20 o -4 0 1 1081.76 1008.47 49.07 o -3 0 1 104.43 88.60 22.35 o -2 0 1 61.33 59.22 16.17 o -1 0 1 610.60 602.47 13.08 o 1 0 1 1620.65 1644.37 17.45 o 2 0 1 229.67 314.43 21.45 o 3 0 1 38.16 39.65 16.36 o 4 0 1 500.42 467.75 39.38 o 5 0 1 80.10 128.97 52.79 o 6 0 1 106.27 100.58 69.32 o -6 1 1 49.48 38.66 72.16 o -5 1 1 276.17 259.05 52.48 o -4 1 1 491.82 502.16 47.24 o -3 1 1 592.03 625.54 35.09 o -2 1 1 79.85 125.55 15.32 o -1 1 1 432.44 422.22 19.99 o 0 1 1 51.01 55.52 10.33 o 1 1 1 625.51 676.22 14.09 o 2 1 1 10.46 -2.29 14.28 o 3 1 1 357.38 287.07 18.36 o 4 1 1 737.76 699.66 46.39 o 5 1 1 101.23 73.63 47.83 o 6 1 1 763.82 834.53 76.09 o -6 2 1 3.03 -36.24 57.33 o -5 2 1 82.97 98.20 54.90 o -4 2 1 663.85 701.01 56.46 o -3 2 1 456.12 464.46 31.62 o -2 2 1 10.59 20.60 17.00 o -1 2 1 3766.25 3635.47 42.43 o 0 2 1 24.94 79.74 16.85 o 1 2 1 237.22 180.94 15.62 o 2 2 1 323.46 335.74 18.09 o 3 2 1 120.92 181.95 18.41 o 4 2 1 201.02 267.13 44.23 o 5 2 1 8.95 43.18 56.80 o 6 2 1 42.93 70.38 56.06 o 7 2 1 91.64 85.27 111.90 o -6 3 1 7.24 3.88 87.25 o -5 3 1 293.01 296.35 57.06 o -4 3 1 286.04 354.34 54.42 o -3 3 1 315.92 350.45 44.54 o -2 3 1 1242.42 1210.45 26.60 o -1 3 1 782.46 742.42 28.03 o 0 3 1 256.68 262.08 14.81 o 1 3 1 119.46 96.04 12.69 o 2 3 1 10.48 -5.16 20.10 o 3 3 1 760.71 755.19 27.78 o 4 3 1 830.96 868.89 63.16 o 5 3 1 124.26 127.32 58.61 o 6 3 1 186.74 226.00 60.19 o 7 3 1 183.28 219.55 124.90 o -5 4 1 40.04 95.58 58.63 o -4 4 1 3.16 12.33 57.07 o -3 4 1 58.87 64.24 39.85 o -2 4 1 314.59 346.42 40.19 o -1 4 1 695.83 755.07 31.68 o 0 4 1 80.88 54.41 17.90 o 1 4 1 0.76 35.72 33.46 o 2 4 1 461.61 490.07 30.61 o 3 4 1 65.43 52.77 36.42 o 4 4 1 36.69 22.39 60.90 o 5 4 1 28.10 41.28 59.39 o 6 4 1 38.80 20.20 61.59 o -5 5 1 251.46 228.74 75.40 o -4 5 1 182.91 212.45 58.48 o -3 5 1 16.13 39.92 54.63 o -2 5 1 307.06 322.63 61.24 o -1 5 1 87.76 87.80 37.14 o 0 5 1 116.53 136.12 28.21 o 1 5 1 32.95 41.44 24.76 o 2 5 1 1.95 -10.59 36.73 o 3 5 1 1217.57 1301.87 46.85 o 4 5 1 597.96 640.80 50.70 o 5 5 1 480.31 487.14 63.69 o 6 5 1 338.97 319.81 66.00 o -4 6 1 20.86 46.53 72.86 o -3 6 1 80.14 96.22 71.55 o -2 6 1 115.26 110.02 58.38 o -1 6 1 1.95 39.91 43.67 o 0 6 1 11.19 89.41 45.84 o 1 6 1 10.36 31.33 44.75 o 2 6 1 128.09 143.10 42.87 o 3 6 1 13.88 -1.65 40.55 o 4 6 1 51.73 75.73 50.20 o 5 6 1 0.01 15.51 59.85 o 6 6 1 0.24 27.00 54.37 o -3 7 1 5.47 30.82 72.55 o -2 7 1 131.46 121.96 60.15 o -1 7 1 140.35 168.07 60.17 o 0 7 1 303.98 385.06 50.97 o 1 7 1 183.55 172.00 55.13 o 2 7 1 0.13 -11.75 51.46 o 3 7 1 971.79 940.20 43.27 o 4 7 1 211.61 205.52 46.56 o 5 7 1 111.66 107.52 54.00 o 6 7 1 302.94 209.50 72.95 o -2 8 1 7.31 49.09 60.90 o -1 8 1 1.29 11.52 58.93 o 0 8 1 21.28 78.89 73.19 o 1 8 1 0.47 -6.55 58.79 o 2 8 1 29.78 34.95 55.58 o 3 8 1 38.20 30.67 54.01 o 4 8 1 24.45 -4.47 52.78 o 5 8 1 0.73 18.11 54.10 o -1 9 1 200.16 82.69 97.63 o 0 9 1 5.67 40.76 105.98 o 1 9 1 101.93 244.91 82.55 o 2 9 1 2.88 90.38 77.61 o 3 9 1 318.65 335.02 74.90 o -4 -9 2 39.90 0.00 111.28 o -3 -9 2 10.79 41.82 70.81 o -2 -9 2 0.91 -13.54 73.57 o -1 -9 2 8.20 -56.19 100.91 o 0 -9 2 1.50 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35.04 o 0 -5 2 1527.91 1606.88 49.67 o 1 -5 2 1434.95 1472.51 55.33 o 2 -5 2 64.02 22.94 50.87 o 3 -5 2 585.78 532.00 49.24 o 4 -5 2 48.26 31.92 48.84 o 5 -5 2 45.63 36.94 75.15 o -6 -4 2 2.13 2.93 58.01 o -5 -4 2 0.06 -24.22 54.94 o -4 -4 2 0.24 8.78 45.36 o -3 -4 2 185.25 173.25 38.89 o -2 -4 2 100.66 72.25 30.42 o -1 -4 2 176.06 203.81 26.86 o 0 -4 2 929.59 908.58 36.01 o 1 -4 2 1378.74 1333.24 30.92 o 2 -4 2 12.52 -18.97 40.60 o 3 -4 2 501.95 486.73 48.77 o 4 -4 2 11.20 23.90 48.58 o 5 -4 2 23.53 38.62 49.39 o -6 -3 2 84.34 91.84 57.95 o -5 -3 2 7.60 -26.27 54.14 o -4 -3 2 55.08 77.84 55.87 o -3 -3 2 138.93 108.79 36.58 o -2 -3 2 1761.55 1906.26 39.74 o -1 -3 2 1215.05 1183.10 48.35 o 0 -3 2 6.06 3.41 19.15 o 1 -3 2 1750.11 1659.89 31.77 o 2 -3 2 856.43 843.28 27.04 o 3 -3 2 248.31 217.21 49.58 o 4 -3 2 314.24 284.77 53.75 o 5 -3 2 16.64 12.94 54.70 o 6 -3 2 14.38 0.00 87.35 o -7 -2 2 0.19 -4.17 115.49 o -6 -2 2 0.06 -1.83 50.51 o -5 -2 2 3.60 30.69 53.93 o -4 -2 2 15.65 36.07 52.98 o -3 -2 2 230.58 225.79 22.12 o -2 -2 2 334.88 330.59 17.27 o -1 -2 2 413.45 342.39 19.31 o 0 -2 2 1709.38 1545.58 28.64 o 1 -2 2 3884.57 3889.56 39.80 o 2 -2 2 204.16 206.52 26.12 o 3 -2 2 1129.65 1153.36 40.65 o 4 -2 2 276.14 288.67 53.48 o 5 -2 2 0.23 10.59 53.48 o 6 -2 2 1.01 1.43 74.59 o -6 -1 2 5.59 -1.08 50.51 o -5 -1 2 0.46 -0.95 46.72 o -4 -1 2 844.51 871.84 43.27 o -3 -1 2 1200.11 1114.82 25.00 o -2 -1 2 10979.51 10947.14 51.13 o -1 -1 2 10610.61 9919.21 66.49 o 0 -1 2 812.36 774.81 16.58 o 1 -1 2 14027.04 13498.72 92.67 o 2 -1 2 158.25 245.94 25.93 o 3 -1 2 77.16 50.18 31.11 o 4 -1 2 0.11 18.53 41.46 o 5 -1 2 26.34 7.78 43.01 o 6 -1 2 261.22 246.61 70.37 o -6 0 2 27.95 -13.48 70.29 o -5 0 2 1.18 25.28 39.16 o -4 0 2 4.35 19.72 39.10 o -3 0 2 21.45 26.28 22.80 o -2 0 2 127.46 156.78 16.92 o -1 0 2 528.59 522.00 18.68 o 1 0 2 816.19 856.22 18.02 o 2 0 2 36.08 39.47 14.69 o 3 0 2 189.15 194.19 27.97 o 4 0 2 44.93 16.60 38.48 o 5 0 2 89.90 187.71 65.08 o 6 0 2 19.02 15.93 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