#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207940.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_2207940_Fobs loop_ _publ_author_name 'Rafizadeh, M.' 'Amani, V.' _publ_section_title ; Dihydronium bis(2,6-diaminopyridinium) tris(pyridine-2,6-dicarboxylato-\k^3^O,O',N)dysprosate(III) dihydrate ; _journal_coeditor_code XU6059 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m90 _journal_page_last m91 _journal_volume 62 _journal_year 2006 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.483 _cell_angle_gamma 90.000 _cell_length_a 9.6543 _cell_length_b 10.5794 _cell_length_c 17.9725 _exptl_crystal_F_000 954.00 _reflns_d_resolution_high 0.7447 _[local]_cod_data_source_file xu6059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dyam in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.52 _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+1/2' '-x, -y, -z' 'x-1/2, -y, 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 5577.18 5093.23 79.86 o 4 0 0 2418.80 2220.19 202.19 o 6 0 0 3320.65 2827.24 295.84 o 8 0 0 4681.53 4569.35 332.03 o 10 0 0 2040.52 1959.45 206.70 o 12 0 0 1215.91 1258.06 115.59 o 1 1 0 540.18 624.02 56.20 o 2 1 0 13562.96 13964.31 655.98 o 3 1 0 4.18 -8.25 10.00 o 4 1 0 13620.90 12511.73 648.73 o 5 1 0 54.95 38.74 17.14 o 6 1 0 3839.71 3508.13 126.40 o 7 1 0 966.54 788.52 41.23 o 8 1 0 2665.47 2765.29 102.32 o 9 1 0 146.89 95.25 38.40 o 10 1 0 1844.30 1979.77 168.38 o 11 1 0 68.85 58.02 47.60 o 12 1 0 1372.70 1586.44 224.61 o 0 2 0 10022.26 9821.16 158.40 o 1 2 0 11624.00 12886.27 405.19 o 3 2 0 7388.27 8018.47 578.71 o 4 2 0 5792.72 6340.54 337.10 o 5 2 0 62.66 15.34 16.75 o 6 2 0 1645.77 1426.01 55.21 o 7 2 0 4039.53 3683.29 248.26 o 8 2 0 1178.66 1069.36 65.65 o 9 2 0 117.15 134.46 38.26 o 10 2 0 1961.47 1854.18 109.66 o 11 2 0 215.15 152.73 61.94 o 12 2 0 799.75 807.44 77.61 o 0 3 0 12478.80 14405.35 638.45 o 1 3 0 2399.81 2301.47 166.28 o 3 3 0 6258.02 6859.05 296.58 o 4 3 0 6159.42 5697.84 263.22 o 5 3 0 56.11 49.82 16.05 o 6 3 0 2381.59 2060.73 118.19 o 7 3 0 1542.05 1454.13 59.32 o 8 3 0 1743.63 1743.86 103.20 o 9 3 0 1103.83 951.58 78.94 o 10 3 0 1888.18 1732.10 81.32 o 11 3 0 636.63 579.91 73.41 o 12 3 0 580.50 665.07 74.38 o 0 4 0 15948.17 16537.52 359.10 o 1 4 0 58.39 103.66 13.15 o 2 4 0 8910.66 9600.10 281.62 o 5 4 0 3267.96 3762.76 144.05 o 6 4 0 1565.26 1619.11 155.79 o 7 4 0 3211.17 3109.42 123.86 o 8 4 0 1385.95 1250.17 71.57 o 9 4 0 1492.23 1280.31 70.23 o 10 4 0 921.70 806.47 77.50 o 11 4 0 442.73 455.04 61.30 o 12 4 0 737.36 662.03 77.48 o 0 5 0 13757.00 14804.89 906.12 o 1 5 0 755.97 843.34 88.33 o 2 5 0 4908.45 5038.65 141.08 o 3 5 0 1849.11 1733.81 128.38 o 4 5 0 2897.29 2646.39 85.67 o 5 5 0 6191.60 6164.61 341.28 o 6 5 0 2814.37 2727.62 228.61 o 7 5 0 2216.13 2234.84 197.68 o 8 5 0 1308.03 1269.60 70.16 o 9 5 0 1006.78 945.71 69.96 o 10 5 0 770.26 660.66 74.30 o 11 5 0 723.05 659.76 67.72 o 12 5 0 433.73 549.21 124.17 o 0 6 0 1145.13 969.93 33.15 o 1 6 0 333.71 296.16 26.89 o 2 6 0 6479.16 7001.03 219.72 o 3 6 0 4864.04 5150.95 336.29 o 4 6 0 1320.29 1216.26 67.22 o 5 6 0 5168.32 5967.05 425.63 o 6 6 0 2104.30 2016.55 89.22 o 7 6 0 4309.76 4190.39 100.87 o 8 6 0 345.02 310.96 52.56 o 9 6 0 896.41 841.45 98.76 o 10 6 0 529.14 508.62 57.14 o 11 6 0 773.36 741.86 72.41 o 0 7 0 649.85 608.92 48.54 o 1 7 0 825.18 783.19 24.36 o 2 7 0 3836.51 3870.43 44.99 o 3 7 0 4518.39 5001.70 333.45 o 4 7 0 14.44 34.74 23.47 o 5 7 0 2968.59 2924.60 265.49 o 6 7 0 192.05 147.00 40.04 o 7 7 0 4577.82 5260.13 178.39 o 8 7 0 914.17 935.52 61.39 o 9 7 0 1718.76 1759.93 117.66 o 10 7 0 35.97 57.63 52.20 o 11 7 0 947.49 868.43 78.75 o 0 8 0 1144.36 1114.83 43.27 o 1 8 0 2634.58 2640.78 130.33 o 2 8 0 575.11 532.94 24.53 o 3 8 0 4308.35 4088.13 147.64 o 4 8 0 7.10 -13.23 25.53 o 5 8 0 7006.07 7621.62 213.11 o 6 8 0 28.65 -9.12 30.42 o 7 8 0 2326.30 2514.34 124.52 o 8 8 0 309.01 243.68 46.53 o 9 8 0 1741.12 1642.16 76.27 o 10 8 0 209.17 200.54 58.10 o 0 9 0 135.41 165.12 30.58 o 1 9 0 3138.76 3121.80 54.42 o 2 9 0 81.40 70.64 22.73 o 3 9 0 1094.06 1030.99 73.22 o 4 9 0 126.31 85.77 30.85 o 5 9 0 3771.61 3743.14 274.60 o 6 9 0 241.03 183.79 38.21 o 7 9 0 2506.38 2205.99 83.62 o 8 9 0 32.55 -4.80 42.21 o 9 9 0 2678.29 2694.33 100.65 o 0 10 0 1.40 0.41 27.06 o 1 10 0 2948.97 3065.86 59.11 o 2 10 0 1.48 -2.39 23.69 o 3 10 0 2848.40 2639.63 123.03 o 4 10 0 49.32 83.09 39.01 o 5 10 0 3090.36 3060.40 160.19 o 6 10 0 5.33 -30.44 34.56 o 7 10 0 1121.76 1040.78 70.30 o 8 10 0 10.83 23.56 44.49 o 9 10 0 1452.46 1805.02 168.42 o 0 11 0 181.80 138.17 52.11 o 1 11 0 1577.25 1762.30 68.11 o 2 11 0 289.80 197.15 40.51 o 3 11 0 1418.90 1447.65 78.88 o 4 11 0 9.39 -9.22 32.91 o 5 11 0 1114.65 988.01 56.35 o 6 11 0 149.67 117.37 43.00 o 7 11 0 1224.04 1228.30 68.59 o 8 11 0 53.53 133.36 112.84 o 0 12 0 247.01 214.66 78.09 o 1 12 0 1476.67 1571.54 80.40 o 2 12 0 677.44 605.58 48.34 o 3 12 0 2025.23 2026.91 102.96 o 4 12 0 370.14 397.25 56.49 o 5 12 0 1883.22 2168.73 106.72 o 6 12 0 52.64 44.92 44.94 o 0 13 0 780.38 665.42 120.65 o 1 13 0 1023.00 1164.25 125.09 o 2 13 0 360.68 257.06 59.31 o 3 13 0 764.42 760.25 62.87 o 4 13 0 249.47 677.91 359.30 o 5 13 0 1279.96 1075.91 150.20 o -11 0 1 2439.21 2187.78 117.61 o -9 0 1 8106.51 7613.47 712.18 o -7 0 1 1485.73 1197.64 203.83 o -5 0 1 7841.75 7657.12 490.46 o -3 0 1 319.12 165.98 33.53 o -1 0 1 12947.76 10707.05 964.58 o 5 0 1 8310.44 8547.48 436.04 o 7 0 1 3546.64 3434.60 316.94 o 11 0 1 1859.45 1864.48 320.54 o -12 1 1 0.81 15.21 67.21 o -11 1 1 2199.13 2192.83 133.54 o -10 1 1 24.20 9.81 31.01 o -9 1 1 4269.35 3999.03 278.39 o -8 1 1 154.89 86.30 30.37 o -7 1 1 2026.22 1847.09 105.29 o -6 1 1 133.83 96.84 21.43 o -5 1 1 7038.25 6070.19 376.84 o -4 1 1 729.72 658.48 45.88 o -3 1 1 8441.45 7141.98 480.21 o -2 1 1 581.09 591.36 47.13 o 0 1 1 1252.76 1384.17 96.18 o 2 1 1 11700.84 12801.14 634.62 o 3 1 1 715.78 602.53 26.99 o 4 1 1 2700.77 2753.05 299.00 o 5 1 1 7103.68 6506.70 303.46 o 6 1 1 980.15 793.17 37.74 o 7 1 1 1808.13 1717.86 64.07 o 8 1 1 93.44 63.56 29.11 o 9 1 1 2816.70 2932.38 109.43 o 10 1 1 194.87 166.02 44.83 o 11 1 1 2187.59 2496.32 84.91 o 12 1 1 11.35 9.16 68.91 o -12 2 1 205.34 197.24 52.92 o -11 2 1 2233.51 2234.68 160.52 o -10 2 1 280.18 224.05 36.90 o -9 2 1 1790.93 1732.55 128.39 o -8 2 1 6.24 37.81 43.80 o -7 2 1 4752.31 5327.13 203.14 o -6 2 1 447.59 259.39 29.44 o -5 2 1 3328.66 2894.16 131.17 o -4 2 1 763.73 492.58 20.88 o -3 2 1 2367.07 2041.68 213.62 o -2 2 1 15953.59 15150.70 597.75 o -1 2 1 92.25 109.26 13.64 o 0 2 1 1779.09 1811.01 95.73 o 2 2 1 8151.56 9197.84 206.72 o 4 2 1 921.95 1086.46 67.99 o 6 2 1 11.10 27.94 20.95 o 7 2 1 2991.47 3043.16 238.46 o 9 2 1 1890.88 1576.24 119.93 o 10 2 1 774.17 678.87 54.82 o 11 2 1 1340.15 1563.11 131.74 o 12 2 1 41.63 95.27 78.16 o -12 3 1 358.52 356.02 91.21 o -11 3 1 1261.71 1338.23 71.18 o -10 3 1 21.39 -12.56 37.38 o -9 3 1 2401.23 2478.32 69.87 o -8 3 1 461.59 449.45 44.21 o -7 3 1 4719.65 4909.60 256.43 o -6 3 1 2283.20 2227.12 161.04 o -5 3 1 2686.92 2391.41 205.16 o -4 3 1 3372.10 3076.98 226.12 o -3 3 1 2770.19 2493.25 184.51 o -2 3 1 9029.52 10523.95 748.82 o -1 3 1 1161.27 1316.70 68.31 o 0 3 1 16.01 10.40 21.39 o 1 3 1 7060.56 8519.11 697.23 o 2 3 1 10573.18 11672.52 340.08 o 4 3 1 45.63 5.79 15.01 o 5 3 1 777.76 668.08 30.42 o 6 3 1 5040.40 4825.73 240.27 o 7 3 1 1539.93 1512.40 78.89 o 9 3 1 2103.44 2062.92 75.62 o 10 3 1 432.69 463.74 54.10 o 11 3 1 865.53 851.65 87.78 o 12 3 1 483.76 512.66 78.00 o -12 4 1 598.88 571.94 155.06 o -11 4 1 789.04 656.96 60.96 o -10 4 1 115.28 89.72 40.64 o -9 4 1 3699.79 3935.09 147.82 o -8 4 1 1353.04 1333.86 85.66 o -7 4 1 2283.72 2322.15 94.83 o -6 4 1 898.26 1031.54 106.68 o -5 4 1 2729.02 2778.05 185.65 o -3 4 1 141.54 71.02 21.57 o -2 4 1 10496.34 12058.91 451.26 o -1 4 1 14596.52 15292.00 551.17 o 0 4 1 4821.81 4758.14 141.45 o 1 4 1 6941.05 7394.23 223.97 o 2 4 1 7743.95 8484.71 288.94 o 3 4 1 12271.48 13295.49 727.00 o 4 4 1 1681.76 1883.68 112.50 o 5 4 1 11156.54 12662.26 473.08 o 6 4 1 2380.66 2066.88 115.07 o 7 4 1 2494.37 2369.65 106.16 o 8 4 1 2121.91 2162.14 101.18 o 9 4 1 968.13 999.10 72.06 o 10 4 1 1333.71 1289.83 116.18 o 11 4 1 842.31 1014.54 161.72 o 12 4 1 376.24 400.50 67.95 o -12 5 1 141.85 284.33 121.88 o -11 5 1 614.80 505.19 59.02 o -10 5 1 79.44 161.77 44.41 o -9 5 1 1445.04 1211.32 78.19 o -8 5 1 1675.22 1903.63 87.20 o -7 5 1 3194.75 2949.67 215.88 o -6 5 1 3033.24 2863.95 187.63 o -5 5 1 1452.54 1384.43 75.99 o -4 5 1 7269.10 6942.27 455.36 o -3 5 1 1469.36 1392.35 79.84 o -2 5 1 3777.06 3553.47 134.45 o -1 5 1 1766.60 1776.47 53.37 o 0 5 1 198.17 99.39 18.01 o 1 5 1 8329.61 8666.74 225.84 o 2 5 1 7075.24 7885.20 234.01 o 3 5 1 3991.55 4149.42 119.53 o 4 5 1 9705.73 10695.01 735.97 o 5 5 1 6153.07 6711.73 378.08 o 6 5 1 1279.23 1210.77 86.71 o 7 5 1 2070.30 1841.02 69.79 o 8 5 1 2037.42 2165.75 164.73 o 9 5 1 316.54 294.05 57.42 o 10 5 1 746.17 770.13 87.61 o 11 5 1 835.26 909.83 76.86 o -11 6 1 436.30 382.04 104.09 o -10 6 1 940.85 1042.11 83.34 o -9 6 1 251.47 254.72 47.58 o -8 6 1 376.58 463.71 53.26 o -7 6 1 3001.50 3148.19 83.29 o -6 6 1 6444.44 6238.76 331.55 o -5 6 1 44.64 43.37 24.56 o -4 6 1 2780.84 2875.60 277.18 o -3 6 1 1826.07 2006.82 123.25 o -2 6 1 7250.75 7524.37 284.78 o -1 6 1 1159.14 985.34 26.48 o 0 6 1 7654.77 7900.80 171.78 o 1 6 1 6412.66 6609.34 170.13 o 2 6 1 2551.25 2609.60 113.66 o 3 6 1 2648.49 2658.72 193.01 o 4 6 1 4189.80 4302.39 213.92 o 5 6 1 2005.32 1851.83 83.14 o 6 6 1 5466.27 5403.09 336.34 o 7 6 1 2800.78 2843.86 102.56 o 8 6 1 1846.39 1822.39 144.44 o 9 6 1 9.89 8.12 50.49 o 10 6 1 857.83 846.28 90.92 o 11 6 1 371.01 323.67 60.41 o -11 7 1 429.85 338.01 62.86 o -10 7 1 574.96 470.65 57.08 o -9 7 1 292.74 213.85 45.90 o -8 7 1 1686.06 1663.89 84.40 o -7 7 1 93.52 44.60 33.80 o -6 7 1 4493.30 4786.82 268.24 o -5 7 1 7.84 7.00 27.35 o -4 7 1 1650.71 1613.60 81.59 o -3 7 1 460.73 446.89 32.51 o -2 7 1 6203.64 6717.55 90.76 o -1 7 1 2025.23 2285.47 42.31 o 0 7 1 8213.55 8785.13 279.60 o 1 7 1 896.32 875.82 40.68 o 2 7 1 3290.57 3633.31 86.15 o 3 7 1 779.46 727.66 38.33 o 4 7 1 1033.35 940.74 45.64 o 5 7 1 213.50 242.87 50.41 o 6 7 1 7081.08 8248.04 585.70 o 7 7 1 1232.11 1284.38 103.62 o 8 7 1 1678.97 1865.79 83.41 o 9 7 1 436.38 485.50 76.98 o 10 7 1 860.36 827.86 89.89 o 11 7 1 174.09 67.06 116.21 o -10 8 1 425.79 549.33 72.32 o -9 8 1 147.26 101.02 44.01 o -8 8 1 3065.46 3091.95 86.97 o -7 8 1 85.53 67.82 35.75 o -6 8 1 1716.78 1822.81 135.91 o -5 8 1 5.03 -13.45 27.00 o -4 8 1 6122.31 6774.67 200.69 o -3 8 1 1070.06 929.79 64.50 o -2 8 1 6402.49 6570.35 185.15 o -1 8 1 543.41 606.15 25.56 o 0 8 1 4875.33 4838.71 134.11 o 1 8 1 19.81 33.57 15.35 o 2 8 1 4092.98 4229.54 112.89 o 3 8 1 1754.79 1571.51 115.63 o 4 8 1 5688.63 6355.05 187.16 o 5 8 1 103.32 95.19 36.64 o 6 8 1 5762.29 6569.73 331.96 o 7 8 1 27.28 28.97 44.55 o 8 8 1 2524.36 2537.35 270.32 o 9 8 1 237.08 89.38 49.16 o 10 8 1 697.69 724.13 74.04 o -9 9 1 79.39 29.75 45.93 o -8 9 1 1121.27 1657.21 234.72 o -7 9 1 2.92 -25.57 34.96 o -6 9 1 1091.26 956.46 54.65 o -5 9 1 55.78 38.87 30.98 o -4 9 1 6878.95 7469.34 573.29 o -3 9 1 615.50 481.18 51.63 o -2 9 1 4307.74 4419.17 170.24 o -1 9 1 76.07 35.87 17.98 o 0 9 1 5217.64 5783.60 167.99 o 1 9 1 226.16 228.14 22.00 o 2 9 1 1344.09 1145.80 38.56 o 3 9 1 616.49 521.64 37.13 o 4 9 1 4505.46 3961.92 128.86 o 5 9 1 48.05 57.63 31.56 o 6 9 1 1007.48 940.65 61.33 o 7 9 1 27.57 17.87 36.68 o 8 9 1 2691.31 2600.38 132.90 o 9 9 1 131.76 93.10 53.63 o -9 10 1 343.56 229.51 117.74 o -8 10 1 643.21 688.51 61.83 o -7 10 1 4.57 25.37 40.90 o -6 10 1 1328.11 1277.72 72.35 o -5 10 1 323.60 203.36 52.76 o -4 10 1 1978.53 1950.98 89.19 o -3 10 1 6.92 -0.05 29.42 o -2 10 1 4535.55 4501.05 227.65 o -1 10 1 154.03 116.15 23.93 o 0 10 1 4824.03 4822.14 184.25 o 1 10 1 289.99 189.33 30.68 o 2 10 1 1380.48 1345.50 89.10 o 3 10 1 23.32 -20.53 26.57 o 4 10 1 3254.38 3028.41 147.70 o 5 10 1 7.84 -14.26 31.78 o 6 10 1 1723.11 1714.81 212.08 o 7 10 1 43.96 3.19 40.05 o 8 10 1 2509.00 2650.54 98.61 o 9 10 1 2.19 -65.53 101.82 o -8 11 1 364.06 500.21 124.17 o -7 11 1 14.84 43.40 46.89 o -6 11 1 2448.52 2479.94 149.13 o -5 11 1 48.74 55.94 37.72 o -4 11 1 2788.59 2496.37 73.33 o -3 11 1 292.70 240.55 41.40 o -2 11 1 1579.19 1654.75 76.64 o -1 11 1 9.66 4.29 27.90 o 0 11 1 1516.79 1678.42 122.59 o 1 11 1 51.11 19.89 26.03 o 2 11 1 2094.99 2187.91 114.48 o 3 11 1 55.74 25.64 29.09 o 4 11 1 1116.64 1094.50 84.42 o 5 11 1 12.11 20.78 34.13 o 6 11 1 937.76 810.09 56.87 o 7 11 1 6.46 7.92 45.70 o 8 11 1 835.00 832.77 144.38 o -6 12 1 992.32 1114.09 69.92 o -5 12 1 127.56 107.50 44.03 o -4 12 1 2387.55 2477.16 246.39 o -3 12 1 291.70 282.26 43.16 o -2 12 1 1081.43 1093.92 55.38 o -1 12 1 226.87 167.51 47.43 o 0 12 1 2390.11 2447.83 215.00 o 1 12 1 574.34 434.76 85.04 o 2 12 1 1716.10 1569.44 60.14 o 3 12 1 165.12 125.49 38.92 o 4 12 1 847.05 860.11 68.27 o 5 12 1 89.23 69.91 41.77 o 6 12 1 1399.91 1331.04 87.18 o -5 13 1 94.34 125.40 120.96 o -4 13 1 1191.53 1163.37 67.42 o -3 13 1 319.61 263.22 46.08 o -2 13 1 1167.83 1287.38 85.62 o -1 13 1 252.49 193.71 72.81 o 0 13 1 707.60 784.89 87.04 o 1 13 1 612.97 591.09 98.76 o 2 13 1 657.11 603.77 112.69 o 3 13 1 216.23 183.27 59.09 o 4 13 1 1206.40 1175.51 104.16 o -12 0 2 1071.69 834.76 199.35 o -10 0 2 6175.67 6228.13 877.08 o -8 0 2 2426.18 2392.53 66.04 o -6 0 2 7710.97 7524.55 108.57 o -4 0 2 7338.25 6980.22 229.36 o 0 0 2 26573.45 26841.30 347.85 o 2 0 2 1703.30 1687.04 39.06 o 8 0 2 8899.93 10377.62 150.57 o 10 0 2 2567.50 2919.07 104.66 o 12 0 2 1073.18 1318.13 143.62 o -12 1 2 774.62 896.57 140.59 o -11 1 2 165.72 224.66 51.47 o -10 1 2 1720.40 1886.15 95.05 o -9 1 2 117.44 58.51 23.94 o -8 1 2 2314.77 2196.86 130.30 o -7 1 2 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