#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/84/2218412.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_2218412_Fobs loop_ _publ_author_name 'Liu, Yun' 'Li, Jie' _publ_section_title ; 3-Aminopyridinium 4-hydroxy-3-iodonaphthalene-1-sulfonate dihydrate ; _journal_coeditor_code HB2719 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1109 _journal_volume 64 _journal_year 2008 _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 110.868 _cell_angle_gamma 90.000 _cell_length_a 15.0219 _cell_length_b 6.9917 _cell_length_c 18.0729 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb2719Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZL in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 237.22 _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 9097.80 9067.57 274.78 o 4 0 0 498.54 420.89 9.23 o 6 0 0 13924.63 12756.70 206.23 o 8 0 0 0.56 3.39 5.33 o 10 0 0 8237.09 8024.93 134.76 o 12 0 0 2055.06 1827.63 56.52 o 14 0 0 87.89 113.71 17.34 o 16 0 0 2664.21 2760.67 84.00 o 1 1 0 56.64 65.06 1.95 o 2 1 0 22822.51 21445.86 336.83 o 3 1 0 12534.38 12489.36 125.55 o 4 1 0 3380.72 3571.80 41.36 o 5 1 0 1016.74 1223.06 15.07 o 6 1 0 7360.81 8869.84 85.61 o 7 1 0 624.71 772.90 16.25 o 8 1 0 12961.33 11999.83 115.56 o 9 1 0 585.94 634.62 12.47 o 10 1 0 1173.55 1157.39 21.27 o 11 1 0 102.53 112.20 7.72 o 12 1 0 420.05 435.36 18.18 o 13 1 0 1019.88 957.41 37.45 o 14 1 0 2817.78 2893.25 59.85 o 15 1 0 82.30 71.00 13.65 o 16 1 0 1.10 0.00 7.91 o 17 1 0 62.41 50.93 11.33 o 1 2 0 7012.18 7439.41 76.18 o 2 2 0 2566.95 2944.61 30.08 o 3 2 0 1461.62 1807.45 19.89 o 4 2 0 4477.71 4484.85 44.84 o 5 2 0 8440.61 8780.73 91.30 o 6 2 0 13566.74 12917.17 144.13 o 7 2 0 3581.61 3637.70 42.20 o 8 2 0 5.69 4.74 3.43 o 9 2 0 63.20 97.30 6.73 o 10 2 0 1670.57 1616.75 27.45 o 11 2 0 5494.89 5379.49 76.74 o 12 2 0 3092.34 2921.19 44.01 o 13 2 0 166.34 125.05 10.61 o 14 2 0 77.37 84.18 9.69 o 15 2 0 135.64 171.75 15.27 o 16 2 0 1804.47 1887.42 46.77 o 1 3 0 453.79 501.60 8.40 o 2 3 0 6152.51 5730.91 60.73 o 3 3 0 15136.45 14813.05 139.84 o 4 3 0 4240.50 4352.25 44.77 o 5 3 0 805.41 989.75 13.54 o 6 3 0 1.68 4.60 2.28 o 7 3 0 3245.21 3569.55 47.11 o 8 3 0 2437.15 2264.96 34.45 o 9 3 0 6649.84 6512.78 105.51 o 10 3 0 48.78 57.13 8.15 o 11 3 0 70.22 79.65 7.70 o 12 3 0 36.86 29.01 6.02 o 13 3 0 2049.90 2012.30 35.63 o 14 3 0 2170.49 2145.79 42.60 o 15 3 0 355.30 320.67 16.94 o 16 3 0 2.91 4.42 8.68 o 0 4 0 1075.81 980.34 20.46 o 1 4 0 2742.46 2462.63 30.74 o 2 4 0 129.74 106.32 5.43 o 3 4 0 65.67 80.40 4.24 o 4 4 0 439.46 456.27 10.35 o 5 4 0 7638.82 7473.91 80.83 o 6 4 0 1220.56 1225.54 21.79 o 7 4 0 1661.77 1705.87 27.96 o 8 4 0 4.21 0.00 3.88 o 9 4 0 647.69 655.17 16.46 o 10 4 0 255.29 238.66 11.27 o 11 4 0 6071.01 5960.81 78.23 o 12 4 0 898.69 836.00 21.20 o 13 4 0 7.84 0.00 5.47 o 14 4 0 81.87 67.91 9.39 o 15 4 0 74.30 62.43 10.22 o 1 5 0 103.52 90.71 5.06 o 2 5 0 104.00 98.87 5.47 o 3 5 0 6301.51 6173.25 64.17 o 4 5 0 211.96 196.99 7.79 o 5 5 0 33.34 23.83 6.48 o 6 5 0 52.60 44.12 5.38 o 7 5 0 1695.44 1660.08 28.53 o 8 5 0 386.94 384.21 15.44 o 9 5 0 4049.07 3969.39 55.89 o 10 5 0 0.24 0.00 4.70 o 11 5 0 0.56 3.72 5.22 o 12 5 0 5.90 8.01 6.14 o 13 5 0 1041.63 1054.16 28.86 o 14 5 0 28.82 30.84 9.92 o 0 6 0 20.65 31.81 17.52 o 1 6 0 1861.86 1766.91 29.64 o 2 6 0 128.98 124.01 8.27 o 3 6 0 0.15 0.00 4.47 o 4 6 0 82.09 81.35 13.52 o 5 6 0 4140.96 4137.01 72.51 o 6 6 0 274.67 236.67 15.05 o 7 6 0 282.13 284.02 16.52 o 8 6 0 1.62 0.00 5.73 o 9 6 0 40.40 21.35 7.94 o 10 6 0 9.47 1.61 7.81 o 11 6 0 1878.00 2001.69 48.30 o 12 6 0 23.55 23.64 11.07 o 1 7 0 38.45 31.18 7.78 o 2 7 0 357.64 358.21 15.29 o 3 7 0 1707.47 1736.52 40.05 o 4 7 0 298.40 286.21 16.77 o 5 7 0 68.66 61.80 9.83 o 6 7 0 68.47 53.75 9.72 o 7 7 0 84.28 91.59 11.61 o 8 7 0 133.37 125.94 13.68 o 9 7 0 668.29 720.21 27.34 o 10 7 0 7.25 0.00 7.29 o 0 8 0 578.79 614.76 45.21 o 1 8 0 232.98 270.49 20.19 o 2 8 0 30.66 28.54 8.73 o 3 8 0 16.76 11.79 7.90 o 4 8 0 57.42 42.90 10.27 o 5 8 0 286.75 316.04 19.43 o 6 8 0 292.02 299.80 19.86 o -17 0 1 2431.72 2387.60 142.83 o -15 0 1 552.22 526.69 31.64 o -13 0 1 682.91 664.96 32.01 o -11 0 1 9357.42 8774.80 147.59 o -9 0 1 1071.86 1142.98 33.19 o -7 0 1 2791.18 2107.84 34.04 o -5 0 1 47024.84 44224.29 765.64 o -3 0 1 1857.11 2154.11 31.34 o 1 0 1 22773.14 21774.76 330.98 o 3 0 1 3542.08 3747.46 76.85 o 5 0 1 56271.95 55428.38 974.54 o 7 0 1 2301.92 2591.46 48.77 o 9 0 1 220.84 219.78 10.43 o 11 0 1 14432.25 14068.51 284.58 o 13 0 1 1536.04 1323.60 48.03 o 15 0 1 346.32 517.28 31.60 o 17 0 1 2193.58 2403.25 105.19 o -17 1 1 156.11 154.77 15.82 o -16 1 1 5.50 0.00 7.96 o -15 1 1 791.53 833.54 37.92 o -14 1 1 408.71 487.54 27.64 o -13 1 1 1921.31 1962.79 37.18 o -12 1 1 130.98 131.80 9.66 o -11 1 1 802.84 765.11 17.17 o -10 1 1 239.95 256.00 9.65 o -9 1 1 7313.52 6812.31 74.78 o -8 1 1 2589.00 2792.98 35.88 o -7 1 1 11189.40 11251.42 107.77 o -6 1 1 99.15 135.23 9.25 o -5 1 1 4531.22 4567.10 49.37 o -4 1 1 518.61 653.69 11.32 o -3 1 1 54544.18 45061.16 1611.42 o -2 1 1 7.72 6.02 1.06 o -1 1 1 3089.88 3582.77 34.47 o 0 1 1 47.22 37.95 1.52 o 1 1 1 3621.79 3932.45 40.09 o 2 1 1 2266.61 2195.86 25.95 o 3 1 1 47783.20 45052.27 1126.11 o 4 1 1 122.19 107.35 4.41 o 5 1 1 2643.50 2797.19 29.61 o 6 1 1 5.77 10.86 2.68 o 7 1 1 100.85 96.47 4.22 o 8 1 1 2911.11 2860.17 34.34 o 9 1 1 7246.95 7130.48 85.45 o 10 1 1 204.88 165.82 9.71 o 11 1 1 1030.10 981.72 21.84 o 12 1 1 104.23 101.01 8.96 o 13 1 1 6505.44 6388.40 104.02 o 14 1 1 106.18 116.05 12.59 o 15 1 1 973.89 988.50 31.59 o 16 1 1 2.00 0.00 7.62 o -17 2 1 1809.88 1735.29 45.48 o -16 2 1 1207.70 1385.82 40.38 o -15 2 1 48.56 59.78 12.24 o -14 2 1 458.55 391.29 19.47 o -13 2 1 4.33 1.81 5.80 o -12 2 1 846.97 866.51 19.78 o -11 2 1 6859.49 6342.80 79.72 o -10 2 1 2625.41 2726.23 39.69 o -9 2 1 14.80 16.35 6.08 o -8 2 1 493.10 582.62 18.23 o -7 2 1 1179.23 1042.60 15.94 o -6 2 1 6228.65 6811.97 72.75 o -5 2 1 9699.17 8898.71 92.28 o -4 2 1 69.59 100.95 3.37 o -3 2 1 1.60 0.00 1.71 o -2 2 1 190.93 240.89 4.91 o -1 2 1 32393.79 29931.88 275.74 o 0 2 1 47269.25 41649.23 382.92 o 1 2 1 44822.46 39214.54 532.18 o 2 2 1 1283.85 1493.25 16.88 o 3 2 1 913.47 1009.02 12.54 o 4 2 1 128.22 85.39 5.16 o 5 2 1 9713.12 9693.50 108.09 o 6 2 1 7948.79 7363.11 84.28 o 7 2 1 2206.47 2310.01 31.15 o 8 2 1 2004.46 2102.81 31.40 o 9 2 1 904.91 888.59 22.30 o 10 2 1 1731.04 1641.00 27.94 o 11 2 1 9680.45 9269.97 111.26 o 12 2 1 320.65 311.98 12.49 o 13 2 1 216.08 203.15 12.74 o 14 2 1 300.57 268.53 17.76 o 15 2 1 7.27 15.25 14.21 o 16 2 1 591.07 494.67 24.19 o -16 3 1 26.05 33.82 10.06 o -15 3 1 61.23 70.81 9.95 o -14 3 1 2806.19 2862.10 52.80 o -13 3 1 519.88 532.76 18.54 o -12 3 1 402.88 406.90 14.08 o -11 3 1 2.11 5.00 6.02 o -10 3 1 170.68 210.32 11.77 o -9 3 1 6498.23 6268.31 77.82 o -8 3 1 6481.36 6378.99 77.92 o -7 3 1 520.82 482.49 12.12 o -6 3 1 1007.13 1125.99 15.85 o -5 3 1 400.05 460.95 11.39 o -4 3 1 3912.77 4348.02 44.75 o -3 3 1 6969.25 6678.23 65.78 o -2 3 1 3852.84 3919.34 42.64 o -1 3 1 2.32 2.24 1.79 o 0 3 1 465.22 549.38 9.44 o 1 3 1 8109.98 8393.32 81.21 o 2 3 1 11002.20 10335.51 99.01 o 3 3 1 997.84 839.51 12.03 o 4 3 1 3184.17 3163.04 33.94 o 5 3 1 4.67 5.50 2.42 o 6 3 1 410.10 403.82 9.07 o 7 3 1 29.14 50.30 5.15 o 8 3 1 7057.47 6822.34 83.21 o 9 3 1 5270.32 4982.10 64.62 o 10 3 1 336.12 326.22 12.02 o 11 3 1 101.69 93.66 8.00 o 12 3 1 100.65 80.62 9.19 o 13 3 1 493.85 463.87 16.16 o 14 3 1 1137.66 1174.93 29.91 o 15 3 1 217.43 212.77 22.71 o -15 4 1 14.74 5.97 7.77 o -14 4 1 354.52 338.86 19.78 o -13 4 1 0.65 0.00 5.49 o -12 4 1 2859.74 2821.79 44.72 o -11 4 1 904.34 885.57 22.99 o -10 4 1 4074.92 3992.56 60.84 o -9 4 1 98.66 89.26 7.72 o -8 4 1 373.62 410.09 12.33 o -7 4 1 8.90 7.19 5.49 o -6 4 1 9866.63 9733.82 113.03 o -5 4 1 641.12 587.86 10.77 o -4 4 1 846.87 865.97 13.39 o -3 4 1 0.97 2.13 2.24 o -2 4 1 105.73 99.37 6.06 o -1 4 1 2787.45 2869.62 32.17 o 0 4 1 14549.00 14408.03 137.48 o 1 4 1 9248.33 9495.08 92.76 o 2 4 1 35.15 25.18 3.10 o 3 4 1 490.59 448.42 9.98 o 4 4 1 3343.53 3215.10 35.70 o 5 4 1 554.08 509.92 11.20 o 6 4 1 9015.10 8692.04 102.37 o 7 4 1 352.50 343.74 15.70 o 8 4 1 23.29 28.15 5.10 o 9 4 1 173.73 156.87 9.19 o 10 4 1 995.57 950.38 21.37 o 11 4 1 1359.61 1311.31 26.73 o 12 4 1 831.77 880.34 26.86 o 13 4 1 87.77 91.59 9.45 o 14 4 1 332.19 295.59 14.85 o 15 4 1 23.19 23.33 8.91 o -14 5 1 1755.92 1780.94 43.16 o -13 5 1 0.23 0.00 7.98 o -12 5 1 144.03 157.06 11.16 o -11 5 1 64.57 72.70 8.08 o -10 5 1 186.75 206.57 11.15 o -9 5 1 1.30 8.52 5.10 o -8 5 1 4633.35 4511.52 60.79 o -7 5 1 29.88 30.83 5.23 o -6 5 1 629.48 617.39 16.66 o -5 5 1 384.60 415.50 22.89 o -4 5 1 589.57 575.60 11.52 o -3 5 1 26.51 42.94 4.29 o -2 5 1 5372.79 5365.35 59.92 o -1 5 1 7.13 5.50 2.91 o 0 5 1 29.54 24.28 3.77 o 1 5 1 3.02 0.17 3.18 o 2 5 1 6796.47 6507.88 72.52 o 3 5 1 80.86 68.85 6.13 o 4 5 1 2536.99 2647.54 38.01 o 5 5 1 0.58 0.00 3.55 o 6 5 1 298.28 309.08 13.39 o 7 5 1 194.86 211.52 11.51 o 8 5 1 4495.36 4426.17 67.22 o 9 5 1 65.79 68.38 8.60 o 10 5 1 15.10 9.51 6.32 o 11 5 1 11.41 14.29 6.96 o 12 5 1 483.63 463.13 24.62 o 13 5 1 21.05 3.68 7.38 o -12 6 1 1182.71 1179.40 48.83 o -11 6 1 53.75 38.95 11.07 o -10 6 1 1759.68 1665.28 41.73 o -9 6 1 4.88 5.67 6.74 o -8 6 1 154.88 167.83 13.58 o -7 6 1 160.99 161.55 13.61 o -6 6 1 2479.51 2443.40 49.78 o -5 6 1 102.49 124.80 11.41 o -4 6 1 375.14 332.61 15.82 o -3 6 1 120.43 95.64 9.85 o -2 6 1 55.92 48.33 7.78 o -1 6 1 367.45 346.76 15.45 o 0 6 1 5614.26 5559.95 71.28 o 1 6 1 3.61 0.00 5.30 o 2 6 1 47.28 47.25 6.50 o 3 6 1 1.74 4.21 4.59 o 4 6 1 483.58 454.94 18.04 o 5 6 1 1.33 0.00 8.10 o 6 6 1 2530.73 2483.00 50.60 o 7 6 1 22.28 37.23 8.19 o 8 6 1 3.57 0.00 5.99 o 9 6 1 243.36 231.64 16.54 o 10 6 1 549.19 603.48 26.08 o 11 6 1 65.57 57.87 11.51 o 12 6 1 466.88 467.25 24.44 o -10 7 1 31.80 42.87 10.11 o -9 7 1 193.90 180.16 15.66 o -8 7 1 1589.91 1573.43 40.75 o -7 7 1 180.46 176.40 15.01 o -6 7 1 96.56 86.21 10.97 o -5 7 1 1.60 0.00 5.70 o -4 7 1 20.16 30.33 8.06 o -3 7 1 631.59 629.16 22.51 o -2 7 1 995.52 1047.56 25.30 o -1 7 1 76.24 66.17 10.29 o 0 7 1 108.50 102.26 8.52 o 1 7 1 85.15 57.24 7.77 o 2 7 1 892.10 883.44 26.58 o 3 7 1 93.91 87.93 11.75 o 4 7 1 375.83 415.69 19.16 o 5 7 1 14.41 9.21 7.28 o 6 7 1 42.38 53.84 9.59 o 7 7 1 87.05 79.81 11.61 o 8 7 1 1159.86 1179.13 35.04 o 9 7 1 148.18 137.20 14.64 o -6 8 1 423.14 516.96 24.41 o -5 8 1 621.05 569.51 23.88 o -4 8 1 11.77 14.11 8.36 o -3 8 1 20.39 17.26 8.13 o -2 8 1 0.33 2.92 7.15 o -1 8 1 246.59 241.57 31.01 o 0 8 1 789.25 858.76 27.82 o 1 8 1 326.03 331.09 18.59 o 2 8 1 9.62 8.43 10.51 o 3 8 1 10.92 8.61 7.83 o 4 8 1 35.41 38.54 10.32 o 5 8 1 310.06 306.15 19.62 o 6 8 1 241.31 285.43 19.68 o -16 0 2 3517.23 3969.44 107.72 o -14 0 2 634.97 597.65 31.73 o -12 0 2 3301.44 3234.45 64.85 o -10 0 2 13172.08 13348.85 182.58 o -8 0 2 9265.86 9122.12 144.09 o -6 0 2 15469.63 15239.71 416.98 o -4 0 2 2793.50 3450.39 49.20 o -2 0 2 1833.28 1929.97 27.82 o 0 0 2 10622.24 10844.40 191.76 o 2 0 2 6496.80 7339.13 98.16 o 4 0 2 918.92 897.17 16.45 o 6 0 2 36335.10 33868.77 1040.60 o 8 0 2 1005.41 1088.01 29.88 o 10 0 2 12252.53 12523.61 229.97 o 12 0 2 5547.45 5493.76 128.78 o 14 0 2 572.37 655.64 63.92 o 16 0 2 868.18 835.93 41.58 o -17 1 2 1.51 5.70 8.55 o -16 1 2 651.64 668.77 26.95 o -15 1 2 32.95 53.45 9.80 o -14 1 2 4299.36 4263.58 76.00 o -13 1 2 394.43 402.98 15.43 o -12 1 2 69.73 69.80 7.61 o -11 1 2 730.44 725.51 26.37 o -10 1 2 1193.15 1224.54 19.58 o -9 1 2 151.97 132.69 5.96 o -8 1 2 37928.94 36810.14 668.01 o -7 1 2 10.94 55.60 2.89 o -6 1 2 10.47 0.00 1.50 o -5 1 2 4635.06 5083.56 54.47 o -4 1 2 8741.58 8907.32 84.70 o -3 1 2 1818.63 1914.86 20.20 o -2 1 2 20458.05 19902.64 183.71 o -1 1 2 853.00 822.97 12.36 o 0 1 2 22122.83 21453.25 238.58 o 1 1 2 136.27 125.38 3.23 o 2 1 2 44682.00 40364.59 1056.17 o 3 1 2 5104.81 5565.10 62.27 o 4 1 2 14.08 59.77 4.53 o 5 1 2 69.99 42.73 2.67 o 6 1 2 1224.72 1382.29 19.55 o 7 1 2 6.47 5.58 3.18 o 8 1 2 17246.63 17034.63 161.90 o 9 1 2 706.11 709.82 19.29 o 10 1 2 459.69 376.24 13.44 o 11 1 2 493.30 489.31 16.29 o 12 1 2 1500.89 1366.26 36.64 o 13 1 2 462.29 430.90 19.75 o 14 1 2 3969.06 3774.25 81.98 o 15 1 2 25.07 31.27 9.08 o 16 1 2 45.48 55.17 11.09 o -17 2 2 438.71 415.00 22.73 o -16 2 2 2438.22 2455.89 54.55 o -15 2 2 99.98 109.63 12.54 o -14 2 2 721.27 757.51 29.95 o -13 2 2 265.79 282.43 13.92 o -12 2 2 1775.89 1717.58 29.90 o -11 2 2 4150.00 4006.95 54.52 o -10 2 2 7114.79 6983.39 85.22 o -9 2 2 0.55 1.75 3.56 o -8 2 2 158.90 151.76 7.85 o -7 2 2 259.04 242.83 7.01 o -6 2 2 18136.51 17250.79 174.55 o -5 2 2 7234.22 6944.99 67.84 o -4 2 2 4.95 10.48 1.86 o -3 2 2 251.11 390.41 6.58 o -2 2 2 145.31 202.76 4.58 o -1 2 2 39609.39 37764.63 347.86 o 0 2 2 4997.22 4610.59 45.32 o 1 2 2 21348.53 21670.44 200.71 o 2 2 2 500.49 478.93 8.34 o 3 2 2 677.78 633.62 9.75 o 4 2 2 10948.86 11147.38 114.08 o 5 2 2 9925.82 10370.57 107.32 o 6 2 2 16162.72 16128.07 163.98 o 7 2 2 38.18 83.57 11.35 o 8 2 2 22.77 20.13 4.23 o 9 2 2 24.94 27.95 4.93 o 10 2 2 2209.80 2233.38 34.88 o 11 2 2 978.88 1015.14 21.55 o 12 2 2 3373.74 3179.74 47.36 o 13 2 2 45.29 33.96 7.26 o 14 2 2 698.76 725.42 26.00 o 15 2 2 90.12 96.45 12.34 o 16 2 2 382.29 436.53 25.09 o -16 3 2 131.33 126.37 12.65 o -15 3 2 139.93 154.86 14.86 o -14 3 2 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