#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213025.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_2213025_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Jindawong, Boonwasana' 'Fun, Hoong-Kun' _publ_section_title ; 4-[(E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylpyridinium iodide monohydrate ; _journal_coeditor_code SJ2258 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2020 _journal_page_last o2022 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.320 _cell_angle_gamma 90.000 _cell_length_a 8.1791 _cell_length_b 17.9508 _cell_length_c 10.3967 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.6196 _[local]_cod_data_source_file sj2258Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bjk24_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.35 _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+1/2, -z+1/2' '-x, -y, -z' '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 1 0 0 392.89 407.91 21.12 o 2 0 0 49573.92 48161.62 904.77 o 3 0 0 19.44 17.23 5.60 o 4 0 0 28758.49 28601.63 403.44 o 5 0 0 1192.80 1130.42 19.22 o 6 0 0 9524.46 9268.64 96.44 o 7 0 0 420.63 428.14 15.93 o 8 0 0 7461.48 7496.98 131.13 o 9 0 0 857.24 888.50 33.21 o 10 0 0 5041.76 5071.88 104.30 o 11 0 0 1624.92 1646.36 72.51 o 12 0 0 1568.50 1674.69 76.69 o 13 0 0 177.91 216.26 31.65 o 1 1 0 2773.18 2927.60 44.64 o 2 1 0 29.99 42.29 2.24 o 3 1 0 9784.72 9955.40 78.20 o 4 1 0 68.36 86.49 4.32 o 5 1 0 5884.85 5840.03 60.51 o 6 1 0 359.04 381.23 7.76 o 7 1 0 2440.10 2484.70 28.01 o 8 1 0 244.45 257.00 18.99 o 9 1 0 2456.46 2463.81 43.05 o 10 1 0 383.01 378.10 16.28 o 11 1 0 1722.69 1740.03 44.10 o 12 1 0 19.49 29.47 9.61 o 13 1 0 444.68 468.11 29.22 o 0 2 0 140.98 108.14 10.14 o 1 2 0 33.99 13.63 4.44 o 2 2 0 287.89 280.90 10.52 o 3 2 0 329.32 358.44 7.02 o 4 2 0 2075.76 2075.05 22.87 o 5 2 0 316.70 355.90 7.58 o 6 2 0 247.58 261.32 6.12 o 7 2 0 3.66 7.82 2.62 o 8 2 0 189.28 213.62 11.23 o 9 2 0 41.34 55.97 7.57 o 10 2 0 296.14 315.10 15.76 o 11 2 0 749.03 744.69 29.51 o 12 2 0 43.57 52.67 12.54 o 13 2 0 3.28 4.58 7.53 o 1 3 0 57143.30 55568.71 716.37 o 2 3 0 13.31 16.89 2.60 o 3 3 0 14635.21 14872.60 130.62 o 4 3 0 13.04 29.48 2.65 o 5 3 0 2190.06 1970.67 19.60 o 6 3 0 10.52 27.27 4.71 o 7 3 0 4809.45 4688.36 45.27 o 8 3 0 343.11 320.71 10.18 o 9 3 0 3046.96 3100.14 50.22 o 10 3 0 408.82 426.17 20.18 o 11 3 0 2068.90 2085.83 49.20 o 12 3 0 160.77 173.32 22.84 o 13 3 0 650.33 672.70 34.59 o 0 4 0 24241.74 24836.35 355.96 o 1 4 0 534.85 523.06 12.44 o 2 4 0 42843.29 40239.18 523.43 o 3 4 0 538.83 586.21 10.50 o 4 4 0 16557.22 16648.39 137.63 o 5 4 0 2794.12 2948.80 24.48 o 6 4 0 12800.99 12763.22 93.92 o 7 4 0 923.93 960.77 15.50 o 8 4 0 5650.93 5650.48 59.48 o 9 4 0 350.88 373.12 24.16 o 10 4 0 3180.93 3166.80 111.40 o 11 4 0 444.96 448.10 21.89 o 12 4 0 2035.07 2185.29 84.24 o 13 4 0 191.38 182.82 23.33 o 1 5 0 1321.45 1383.54 18.67 o 2 5 0 738.22 774.69 11.95 o 3 5 0 1990.04 1917.60 27.29 o 4 5 0 409.59 440.83 9.25 o 5 5 0 841.23 794.58 10.18 o 6 5 0 180.26 226.27 5.65 o 7 5 0 416.89 402.30 9.75 o 8 5 0 13.24 15.50 3.80 o 9 5 0 705.18 745.41 21.50 o 10 5 0 95.19 116.46 16.67 o 11 5 0 448.35 449.12 22.01 o 12 5 0 203.82 218.76 18.16 o 0 6 0 306.77 371.77 8.01 o 1 6 0 7.66 4.83 3.10 o 2 6 0 13453.69 13912.21 133.62 o 3 6 0 130.10 137.23 5.10 o 4 6 0 1580.66 1441.12 16.42 o 5 6 0 100.66 129.08 3.92 o 6 6 0 1190.81 1134.36 13.92 o 7 6 0 125.07 137.00 6.68 o 8 6 0 1564.63 1583.94 27.35 o 9 6 0 62.43 68.97 8.53 o 10 6 0 743.21 756.83 31.01 o 11 6 0 6.24 11.11 7.02 o 12 6 0 622.78 630.52 27.37 o 1 7 0 23181.35 23657.90 207.10 o 2 7 0 2.90 -0.55 2.05 o 3 7 0 11816.50 11580.70 103.35 o 4 7 0 377.55 412.78 7.45 o 5 7 0 11391.71 11237.66 78.12 o 6 7 0 594.72 609.96 9.80 o 7 7 0 6039.27 6018.58 52.75 o 8 7 0 117.32 134.40 8.59 o 9 7 0 2888.65 2939.76 49.04 o 10 7 0 1325.74 1363.16 37.40 o 11 7 0 1229.33 1220.02 36.85 o 12 7 0 197.96 193.22 17.55 o 0 8 0 4948.02 4537.92 57.99 o 1 8 0 56.95 92.10 3.29 o 2 8 0 9511.79 9433.45 84.48 o 3 8 0 20.21 29.79 3.82 o 4 8 0 8476.94 8240.24 55.61 o 5 8 0 1.30 5.08 1.68 o 6 8 0 4099.93 4086.33 34.71 o 7 8 0 11.00 15.58 3.98 o 8 8 0 2696.29 2652.63 38.92 o 9 8 0 147.12 169.68 22.58 o 10 8 0 1835.81 1848.13 48.75 o 11 8 0 2.27 9.17 6.28 o 12 8 0 748.65 770.99 30.56 o 1 9 0 2500.41 3040.41 27.32 o 2 9 0 63.41 58.05 3.03 o 3 9 0 192.62 249.47 6.85 o 4 9 0 25.93 26.63 2.97 o 5 9 0 1111.93 1090.57 12.57 o 6 9 0 358.03 378.27 8.26 o 7 9 0 64.17 64.04 6.32 o 8 9 0 40.05 47.55 6.10 o 9 9 0 10.17 20.03 5.87 o 10 9 0 53.44 62.11 8.89 o 11 9 0 21.90 30.18 11.90 o 12 9 0 18.63 19.34 8.51 o 0 10 0 17467.55 17316.52 176.65 o 1 10 0 103.53 105.88 3.35 o 2 10 0 12223.43 12455.84 90.70 o 3 10 0 376.68 416.68 8.98 o 4 10 0 11219.44 11290.55 78.52 o 5 10 0 771.28 774.36 10.98 o 6 10 0 5234.30 5195.69 48.21 o 7 10 0 118.26 101.86 12.86 o 8 10 0 3187.19 3142.11 44.61 o 9 10 0 376.37 361.88 14.71 o 10 10 0 1356.91 1406.04 37.85 o 11 10 0 370.98 395.95 21.31 o 12 10 0 554.78 576.53 31.67 o 1 11 0 10597.39 10305.63 76.28 o 2 11 0 284.32 322.66 6.37 o 3 11 0 10266.51 10152.01 75.14 o 4 11 0 536.83 530.78 8.79 o 5 11 0 10753.98 10669.27 74.62 o 6 11 0 483.43 499.06 12.45 o 7 11 0 5004.10 5049.55 66.74 o 8 11 0 220.65 218.79 11.28 o 9 11 0 2427.33 2422.80 39.46 o 10 11 0 29.11 40.56 7.91 o 11 11 0 1174.99 1244.66 38.17 o 12 11 0 62.40 51.01 11.03 o 0 12 0 3852.49 3876.73 45.69 o 1 12 0 55.16 36.44 2.88 o 2 12 0 2695.04 2848.52 24.78 o 3 12 0 78.79 82.65 3.71 o 4 12 0 23.28 37.65 4.33 o 5 12 0 814.55 814.23 14.37 o 6 12 0 117.13 141.28 7.66 o 7 12 0 5.88 6.39 3.88 o 8 12 0 677.15 725.87 20.79 o 9 12 0 43.57 33.57 7.43 o 10 12 0 448.22 452.55 18.80 o 11 12 0 67.90 79.22 14.88 o 1 13 0 955.89 945.04 11.50 o 2 13 0 0.99 2.90 1.44 o 3 13 0 1746.33 1773.37 18.11 o 4 13 0 862.55 831.10 13.54 o 5 13 0 733.73 755.76 14.01 o 6 13 0 691.79 696.62 15.50 o 7 13 0 859.99 895.11 20.78 o 8 13 0 5.41 7.95 4.40 o 9 13 0 259.83 261.69 13.28 o 10 13 0 48.91 51.57 8.51 o 11 13 0 172.51 173.08 14.21 o 0 14 0 11989.71 12731.57 130.87 o 1 14 0 195.89 218.26 5.34 o 2 14 0 10593.33 10770.94 75.20 o 3 14 0 111.32 120.49 5.17 o 4 14 0 11508.47 11421.16 117.10 o 5 14 0 1595.94 1626.42 22.41 o 6 14 0 9151.15 9111.34 80.70 o 7 14 0 1132.54 1183.74 24.55 o 8 14 0 3329.20 3391.78 48.90 o 9 14 0 205.45 211.80 13.48 o 10 14 0 1925.41 1978.04 42.27 o 11 14 0 150.06 179.30 14.49 o 1 15 0 9310.73 8912.92 70.96 o 2 15 0 15.97 11.82 2.49 o 3 15 0 2340.98 2418.19 26.89 o 4 15 0 184.50 177.17 7.57 o 5 15 0 1515.79 1553.16 22.22 o 6 15 0 198.47 226.24 8.95 o 7 15 0 752.75 757.91 25.99 o 8 15 0 79.61 81.03 8.29 o 9 15 0 1655.86 1640.09 37.13 o 10 15 0 401.87 427.10 27.68 o 11 15 0 875.85 898.25 42.42 o 0 16 0 134.32 122.65 9.47 o 1 16 0 101.10 136.58 10.75 o 2 16 0 1.02 1.83 2.58 o 3 16 0 262.77 254.69 10.08 o 4 16 0 22.47 25.47 5.19 o 5 16 0 0.37 3.52 3.77 o 6 16 0 0.24 8.60 4.26 o 7 16 0 134.10 131.70 11.15 o 8 16 0 37.88 41.14 8.06 o 9 16 0 41.41 42.38 8.13 o 10 16 0 55.77 33.25 15.25 o 1 17 0 1299.62 1442.80 22.78 o 2 17 0 5.59 4.70 2.76 o 3 17 0 3491.95 3488.13 45.73 o 4 17 0 40.77 38.67 6.92 o 5 17 0 1734.36 1769.53 35.29 o 6 17 0 161.10 173.06 10.49 o 7 17 0 2098.41 2073.84 41.07 o 8 17 0 398.11 393.61 17.75 o 9 17 0 923.35 969.59 28.55 o 10 17 0 0.53 -3.27 5.81 o 0 18 0 12309.43 11729.15 154.21 o 1 18 0 133.55 131.02 7.38 o 2 18 0 8759.51 8373.45 101.90 o 3 18 0 83.94 102.76 8.93 o 4 18 0 4822.42 4814.56 66.54 o 5 18 0 489.75 491.90 15.61 o 6 18 0 3905.60 3963.15 54.29 o 7 18 0 289.17 302.96 16.14 o 8 18 0 1840.83 1924.48 50.03 o 9 18 0 522.21 532.46 22.51 o 10 18 0 1243.35 1293.70 41.07 o 1 19 0 1685.71 1789.30 27.31 o 2 19 0 30.92 43.00 9.00 o 3 19 0 2051.78 2011.94 39.00 o 4 19 0 62.74 65.35 8.48 o 5 19 0 1150.20 1136.47 28.49 o 6 19 0 2.91 -1.17 4.45 o 7 19 0 600.69 573.84 21.00 o 8 19 0 13.29 19.19 6.65 o 9 19 0 477.49 527.97 26.05 o 0 20 0 379.31 426.89 18.08 o 1 20 0 116.27 110.93 8.30 o 2 20 0 231.61 233.82 19.88 o 3 20 0 81.15 98.85 11.67 o 4 20 0 281.01 298.69 15.25 o 5 20 0 60.14 65.38 8.73 o 6 20 0 94.10 89.57 10.04 o 7 20 0 12.74 16.39 7.50 o 8 20 0 294.83 287.06 20.39 o 9 20 0 0.19 1.06 7.15 o 1 21 0 3637.51 3621.10 49.73 o 2 21 0 0.08 8.16 6.50 o 3 21 0 4331.16 4276.80 64.78 o 4 21 0 303.60 338.91 17.22 o 5 21 0 2862.77 2934.75 52.00 o 6 21 0 84.93 95.86 10.51 o 7 21 0 1730.41 1748.54 47.22 o 8 21 0 177.10 141.20 15.75 o 9 21 0 810.19 837.95 33.32 o 0 22 0 3742.70 3765.97 81.42 o 1 22 0 7.87 39.95 6.75 o 2 22 0 2405.62 2417.57 44.59 o 3 22 0 18.65 22.88 6.19 o 4 22 0 2679.77 2675.35 48.90 o 5 22 0 5.38 6.83 4.83 o 6 22 0 1161.68 1165.71 31.29 o 7 22 0 0.70 9.68 7.09 o 8 22 0 1099.69 1079.89 37.77 o 1 23 0 1.07 9.05 4.89 o 2 23 0 25.68 28.31 12.66 o 3 23 0 618.56 600.33 21.28 o 4 23 0 67.68 60.39 12.88 o 5 23 0 169.81 216.56 14.73 o 6 23 0 3.11 5.57 6.73 o 7 23 0 324.99 281.96 27.15 o 8 23 0 298.96 293.59 22.02 o 0 24 0 156.63 175.20 18.30 o 1 24 0 216.78 209.38 15.56 o 2 24 0 919.01 966.57 34.23 o 3 24 0 9.85 15.87 5.29 o 4 24 0 1249.01 1300.32 33.36 o 5 24 0 47.19 46.29 10.49 o 6 24 0 907.65 947.82 34.57 o 7 24 0 4.48 0.05 14.65 o 1 25 0 2602.86 2692.54 57.17 o 2 25 0 1.04 1.48 4.56 o 3 25 0 1831.02 1828.68 40.48 o 4 25 0 30.87 31.02 7.61 o 5 25 0 1392.94 1463.54 36.98 o 6 25 0 10.37 9.11 11.44 o 0 26 0 18.68 21.24 11.09 o 1 26 0 8.81 34.02 8.03 o 2 26 0 40.68 51.16 9.83 o 3 26 0 20.44 32.72 7.56 o 4 26 0 546.34 559.56 22.33 o 5 26 0 4.95 14.96 6.54 o 1 27 0 141.69 173.48 17.86 o 2 27 0 90.87 103.28 13.34 o 3 27 0 5.05 11.46 6.42 o 4 27 0 38.39 34.29 8.04 o 0 28 0 1118.09 1118.22 63.98 o 1 28 0 3.93 5.57 5.81 o 2 28 0 1024.49 1043.61 45.79 o 3 28 0 24.93 18.47 9.18 o -13 1 1 354.73 413.79 29.65 o -12 1 1 224.09 257.14 22.91 o -11 1 1 395.35 387.77 24.31 o -10 1 1 837.68 885.59 28.79 o -9 1 1 940.87 1011.50 25.21 o -8 1 1 4141.76 4198.01 52.35 o -7 1 1 1624.87 1661.04 23.58 o -6 1 1 4533.60 4752.32 48.06 o -5 1 1 2244.64 2322.60 22.82 o -4 1 1 11624.42 11335.07 96.72 o -3 1 1 2029.39 2067.69 30.38 o -2 1 1 1029.42 1128.86 13.68 o -1 1 1 499.87 564.97 8.10 o 0 1 1 1404.65 1304.91 55.18 o 1 1 1 34.13 36.85 3.53 o 2 1 1 20689.84 21152.60 186.48 o 3 1 1 1632.28 1674.71 15.67 o 4 1 1 11739.37 11725.28 104.80 o 5 1 1 869.43 932.51 13.35 o 6 1 1 8179.83 8068.00 67.94 o 7 1 1 16.06 16.75 3.19 o 8 1 1 2518.89 2598.26 33.34 o 9 1 1 164.06 165.89 11.30 o 10 1 1 1658.30 1693.13 36.03 o 11 1 1 14.56 24.28 7.08 o 12 1 1 901.85 913.63 38.87 o 13 1 1 10.04 22.06 11.47 o -13 2 1 1241.98 1344.48 50.25 o -12 2 1 168.15 197.86 20.63 o -11 2 1 1380.04 1482.76 40.48 o -10 2 1 670.20 701.03 25.69 o -9 2 1 3968.46 4157.00 61.45 o -8 2 1 642.13 675.01 16.62 o -7 2 1 12218.36 12348.42 113.23 o -6 2 1 1441.36 1445.22 17.32 o -5 2 1 17380.16 17491.64 140.16 o -4 2 1 2566.59 2496.33 27.88 o -3 2 1 16011.16 15901.76 131.09 o -2 2 1 3193.24 3463.56 34.38 o -1 2 1 15463.98 15619.45 212.16 o 0 2 1 65.40 57.74 4.63 o 1 2 1 26964.71 26355.62 377.39 o 2 2 1 39.56 44.42 3.64 o 3 2 1 27924.93 27311.39 325.29 o 4 2 1 77.36 86.86 3.80 o 5 2 1 19368.42 19361.31 131.54 o 6 2 1 11.15 9.66 2.22 o 7 2 1 9847.47 9841.99 83.76 o 8 2 1 38.52 44.34 4.80 o 9 2 1 2794.83 2805.65 47.62 o 10 2 1 569.28 576.73 20.19 o 11 2 1 2109.57 2212.75 69.53 o 12 2 1 102.07 118.55 14.23 o 13 2 1 1123.52 1201.67 47.08 o -13 3 1 12.38 11.10 13.09 o -12 3 1 4.59 -2.03 6.89 o -11 3 1 3.98 5.06 5.48 o -10 3 1 943.72 929.56 43.88 o -9 3 1 388.68 383.62 22.98 o -8 3 1 394.87 394.93 12.71 o -7 3 1 452.70 470.02 10.38 o -6 3 1 3157.53 3089.18 30.78 o -5 3 1 53.42 47.66 3.54 o -4 3 1 1873.37 1918.27 23.70 o -3 3 1 740.58 777.18 11.64 o -2 3 1 23535.47 23422.62 290.43 o -1 3 1 180.53 193.60 5.48 o 0 3 1 238.80 293.61 8.10 o 1 3 1 478.09 500.08 10.77 o 2 3 1 11227.00 11147.56 117.04 o 3 3 1 301.09 314.21 8.12 o 4 3 1 5148.32 5141.86 47.74 o 5 3 1 539.55 526.29 11.18 o 6 3 1 554.44 559.30 9.46 o 7 3 1 6.85 15.21 5.22 o 8 3 1 2288.24 2277.19 30.61 o 9 3 1 0.02 3.64 3.51 o 10 3 1 14.38 15.77 6.32 o 11 3 1 329.32 344.76 22.25 o 12 3 1 289.37 305.50 28.97 o 13 3 1 16.90 18.43 9.23 o -13 4 1 14.48 14.14 9.33 o -12 4 1 478.25 519.29 45.21 o -11 4 1 181.57 206.51 21.95 o -10 4 1 96.14 96.27 14.43 o -9 4 1 612.21 643.20 28.88 o -8 4 1 397.85 440.46 41.20 o -7 4 1 1382.25 1485.14 21.34 o -6 4 1 577.42 580.83 12.89 o -5 4 1 3898.17 3846.02 33.72 o -4 4 1 11.05 11.86 2.03 o -3 4 1 2361.41 2358.99 29.50 o -2 4 1 6949.18 7195.53 93.08 o -1 4 1 4309.82 4344.41 49.55 o 0 4 1 4003.93 4132.23 41.25 o 1 4 1 2891.15 2907.73 33.75 o 2 4 1 618.23 634.73 10.43 o 3 4 1 9442.53 9468.63 94.86 o 4 4 1 104.42 147.79 5.65 o 5 4 1 3209.82 3318.56 27.59 o 6 4 1 232.49 234.85 5.74 o 7 4 1 836.34 817.35 13.51 o 8 4 1 160.83 161.82 7.39 o 9 4 1 1090.48 1098.53 24.61 o 10 4 1 0.51 5.52 6.17 o 11 4 1 234.60 247.50 17.86 o 12 4 1 36.83 26.80 8.54 o -13 5 1 153.14 166.40 20.49 o -12 5 1 1296.11 1328.87 40.48 o -11 5 1 578.19 625.34 25.83 o -10 5 1 2186.69 2196.02 63.50 o -9 5 1 553.72 550.48 18.50 o -8 5 1 3944.26 4028.70 57.88 o -7 5 1 2492.10 2593.04 29.92 o -6 5 1 12333.57 12480.46 95.11 o -5 5 1 2385.34 2411.75 21.12 o -4 5 1 10924.82 10981.42 86.50 o -3 5 1 3702.37 3664.17 68.98 o -2 5 1 17084.97 16828.81 207.28 o -1 5 1 1494.14 1564.42 21.00 o 0 5 1 33821.29 33874.09 291.97 o 1 5 1 4985.13 5037.33 51.09 o 2 5 1 17080.57 16611.38 158.23 o 3 5 1 2671.33 2691.29 32.33 o 4 5 1 24278.85 24193.91 190.52 o 5 5 1 851.95 871.46 15.31 o 6 5 1 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