#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217309.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_2217309_Fobs loop_ _publ_author_name 'Laksana, Chotika' 'Ruanwas, Pumsak' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; 2-[(E)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium iodide monohydrate ; _journal_coeditor_code SJ2440 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o145 _journal_page_last o146 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.829 _cell_angle_beta 97.399 _cell_angle_gamma 92.892 _cell_length_a 6.9261 _cell_length_b 10.1857 _cell_length_c 11.6303 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file sj2440Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' clet1am in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.37 _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 3822.90 4506.20 60.94 o 2 0 0 12.08 34.10 9.26 o 3 0 0 2512.41 2198.13 25.17 o 4 0 0 1171.76 994.57 13.36 o 5 0 0 973.39 948.04 12.82 o 6 0 0 917.67 883.07 16.15 o 7 0 0 1.54 26.40 6.63 o 8 0 0 68.61 52.36 5.33 o 9 0 0 117.20 120.83 9.91 o -9 1 0 299.27 314.39 17.02 o -8 1 0 480.70 506.54 11.88 o -7 1 0 955.17 1078.66 24.60 o -6 1 0 795.45 729.85 16.89 o -5 1 0 366.63 307.03 6.47 o -4 1 0 141.25 155.29 5.08 o -3 1 0 9.21 28.49 5.04 o -2 1 0 1.51 3.82 1.91 o -1 1 0 815.01 945.37 14.87 o 0 1 0 23.75 28.74 1.46 o 1 1 0 2946.77 3152.25 53.70 o 2 1 0 49003.80 49096.04 1085.49 o 3 1 0 2128.83 2176.76 22.47 o 4 1 0 742.43 775.49 10.42 o 5 1 0 2138.93 2041.45 23.89 o 6 1 0 1403.21 1323.04 28.68 o 7 1 0 1023.91 1036.72 18.79 o 8 1 0 701.71 707.79 23.86 o 9 1 0 71.90 67.73 9.46 o -9 2 0 269.34 252.55 13.91 o -8 2 0 724.28 691.50 14.85 o -7 2 0 1078.45 1096.06 17.05 o -6 2 0 1908.42 1859.82 21.18 o -5 2 0 2542.59 2486.48 25.14 o -4 2 0 2369.01 2369.85 25.17 o -3 2 0 3305.61 3148.38 35.99 o -2 2 0 2733.72 2740.69 32.31 o -1 2 0 1483.34 1412.21 18.42 o 0 2 0 1381.90 1644.33 24.40 o 1 2 0 25.10 5.45 2.37 o 2 2 0 19.01 26.03 3.20 o 3 2 0 260.41 270.34 6.09 o 4 2 0 5218.73 5173.71 52.81 o 5 2 0 624.59 596.14 10.64 o 6 2 0 584.39 531.12 10.84 o 7 2 0 751.40 815.64 16.30 o 8 2 0 601.08 630.80 27.93 o 9 2 0 441.22 496.73 21.65 o -9 3 0 36.26 40.36 8.53 o -8 3 0 0.88 6.26 4.37 o -7 3 0 323.00 327.38 17.08 o -6 3 0 1083.18 1003.09 17.69 o -5 3 0 1435.34 1426.63 20.86 o -4 3 0 3663.18 3602.29 40.31 o -3 3 0 3044.27 3051.89 33.64 o -2 3 0 3593.38 3548.03 33.76 o -1 3 0 8504.53 9103.25 101.99 o 0 3 0 13003.14 15925.85 209.69 o 1 3 0 3041.55 3203.73 42.79 o 2 3 0 2399.65 2340.05 34.13 o 3 3 0 1281.76 1173.81 15.27 o 4 3 0 368.72 378.68 7.47 o 5 3 0 118.53 115.96 5.05 o 6 3 0 135.97 146.50 6.12 o 7 3 0 49.15 95.98 12.11 o 8 3 0 104.08 102.88 20.45 o 9 3 0 95.24 97.74 11.46 o -9 4 0 133.98 139.10 15.11 o -8 4 0 58.40 56.50 8.81 o -7 4 0 756.20 785.11 20.04 o -6 4 0 306.27 296.98 9.38 o -5 4 0 94.69 99.96 6.08 o -4 4 0 325.09 332.72 8.14 o -3 4 0 385.77 385.84 7.49 o -2 4 0 3022.72 3292.20 31.98 o -1 4 0 1360.70 1649.14 26.01 o 0 4 0 3727.33 4683.56 80.48 o 1 4 0 5595.26 6031.82 67.19 o 2 4 0 7068.95 7166.22 105.48 o 3 4 0 3080.73 2911.46 42.26 o 4 4 0 2283.54 2153.52 33.62 o 5 4 0 1569.08 1536.26 19.37 o 6 4 0 552.50 526.58 24.93 o 7 4 0 318.99 321.93 23.37 o 8 4 0 85.27 76.89 9.66 o 9 4 0 13.51 19.67 7.98 o -9 5 0 374.82 396.20 22.31 o -8 5 0 575.78 576.59 24.95 o -7 5 0 762.37 808.17 19.40 o -6 5 0 439.42 410.17 12.56 o -5 5 0 2997.80 2784.84 34.56 o -4 5 0 1952.68 1845.43 26.06 o -3 5 0 183.57 140.60 4.20 o -2 5 0 472.89 426.66 6.34 o -1 5 0 149.00 135.47 6.05 o 0 5 0 661.41 898.55 25.21 o 1 5 0 52.20 78.14 8.01 o 2 5 0 1059.91 1082.04 16.81 o 3 5 0 1069.78 1144.41 23.66 o 4 5 0 2115.44 2173.22 29.88 o 5 5 0 1459.53 1269.57 27.48 o 6 5 0 1007.90 982.28 39.55 o 7 5 0 683.99 730.33 23.74 o 8 5 0 307.02 332.58 31.72 o -9 6 0 54.33 53.45 11.43 o -8 6 0 241.50 233.14 17.73 o -7 6 0 534.03 500.21 15.28 o -6 6 0 1003.58 993.38 20.88 o -5 6 0 1553.57 1573.25 26.20 o -4 6 0 895.46 930.38 15.25 o -3 6 0 5672.40 5531.87 53.38 o -2 6 0 4052.79 4133.02 48.02 o -1 6 0 1696.36 1561.67 27.14 o 0 6 0 2732.20 2960.18 38.40 o 1 6 0 1031.96 869.14 11.38 o 2 6 0 211.09 175.49 6.66 o 3 6 0 303.60 296.53 7.68 o 4 6 0 77.94 63.59 8.13 o 5 6 0 1.76 9.54 4.24 o 6 6 0 227.83 245.52 13.34 o 7 6 0 381.06 450.15 27.16 o 8 6 0 198.44 217.14 27.30 o -8 7 0 53.96 55.05 18.49 o -7 7 0 7.05 39.87 12.45 o -6 7 0 74.90 57.47 6.79 o -5 7 0 217.85 209.74 8.76 o -4 7 0 501.96 477.21 17.26 o -3 7 0 1377.50 1463.58 18.17 o -2 7 0 845.11 979.61 15.86 o -1 7 0 4941.41 5193.61 77.34 o 0 7 0 3339.97 4147.56 52.48 o 1 7 0 2147.30 2191.16 23.81 o 2 7 0 2862.34 2765.34 32.36 o 3 7 0 1455.19 1366.58 22.48 o 4 7 0 1139.47 1055.68 24.08 o 5 7 0 534.41 462.26 16.17 o 6 7 0 1.97 3.92 4.17 o 7 7 0 158.74 176.14 12.84 o -8 8 0 340.87 346.15 26.20 o -7 8 0 553.14 534.89 16.52 o -6 8 0 408.19 390.39 13.08 o -5 8 0 366.66 305.16 10.57 o -4 8 0 91.52 90.64 6.26 o -3 8 0 69.64 72.75 6.15 o -2 8 0 3.80 8.76 2.81 o -1 8 0 411.72 540.11 15.06 o 0 8 0 401.23 559.64 18.66 o 1 8 0 1525.26 1593.27 19.20 o 2 8 0 870.56 868.44 21.32 o 3 8 0 1013.03 1035.45 36.17 o 4 8 0 1511.06 1500.51 31.11 o 5 8 0 987.02 882.32 23.87 o 6 8 0 930.78 989.56 27.06 o 7 8 0 243.64 235.87 18.32 o -7 9 0 507.95 547.35 69.90 o -6 9 0 694.01 695.92 18.00 o -5 9 0 1181.65 1162.05 22.75 o -4 9 0 952.35 945.71 20.67 o -3 9 0 1321.86 1253.05 37.23 o -2 9 0 1018.45 962.44 17.30 o -1 9 0 920.17 858.95 18.25 o 0 9 0 403.04 417.90 8.98 o 1 9 0 1.04 16.85 3.02 o 2 9 0 0.26 14.73 4.96 o 3 9 0 39.22 61.51 6.40 o 4 9 0 35.05 23.68 5.48 o 5 9 0 215.12 218.17 11.30 o 6 9 0 409.41 400.35 17.40 o -7 10 0 16.62 31.38 9.46 o -6 10 0 222.42 202.85 24.65 o -5 10 0 404.80 437.41 14.87 o -4 10 0 483.15 508.15 14.58 o -3 10 0 1316.60 1273.34 25.41 o -2 10 0 1228.96 1247.55 21.37 o -1 10 0 1704.98 1751.23 24.40 o 0 10 0 1567.80 1735.52 30.61 o 1 10 0 1124.00 1080.71 24.35 o 2 10 0 696.82 657.15 15.78 o 3 10 0 295.82 296.16 11.17 o 4 10 0 178.27 190.08 10.55 o 5 10 0 79.52 86.34 10.76 o 6 10 0 23.43 31.17 9.59 o -6 11 0 51.39 61.63 16.94 o -5 11 0 27.67 24.17 8.45 o -4 11 0 0.99 13.91 13.18 o -3 11 0 40.88 44.39 10.64 o -2 11 0 57.70 57.18 9.15 o -1 11 0 853.71 893.08 18.52 o 0 11 0 791.89 967.40 22.04 o 1 11 0 726.52 782.42 21.72 o 2 11 0 882.22 885.82 19.58 o 3 11 0 624.56 552.02 16.21 o 4 11 0 514.74 466.85 31.17 o 5 11 0 460.84 465.66 21.91 o -5 12 0 415.32 414.83 32.41 o -4 12 0 189.69 188.85 22.93 o -3 12 0 356.70 320.08 19.13 o -2 12 0 290.86 326.51 51.09 o -1 12 0 70.11 74.27 7.54 o 0 12 0 40.27 49.71 4.73 o 1 12 0 251.39 245.95 9.84 o 2 12 0 131.28 100.77 7.73 o 3 12 0 48.05 61.27 8.86 o 4 12 0 261.48 247.79 15.91 o -4 13 0 443.87 450.53 32.90 o -3 13 0 661.95 602.55 36.48 o -2 13 0 333.91 320.45 26.03 o 0 13 0 608.65 669.78 42.38 o 1 13 0 239.90 208.41 11.83 o 2 13 0 242.61 234.61 13.50 o 3 13 0 5.57 8.43 6.83 o -1 -14 1 40.65 45.55 9.38 o -3 -13 1 543.57 556.36 21.90 o -2 -13 1 168.45 172.14 15.98 o -1 -13 1 328.29 315.50 12.73 o 0 -13 1 280.03 345.16 19.84 o 2 -13 1 63.33 49.35 12.96 o 3 -13 1 4.09 -0.74 8.10 o 4 -13 1 81.16 87.50 18.46 o -4 -12 1 396.51 372.89 18.77 o -3 -12 1 507.53 480.20 22.30 o -2 -12 1 592.91 592.57 16.20 o -1 -12 1 940.01 956.13 19.64 o 0 -12 1 575.72 708.28 23.02 o 1 -12 1 843.97 889.16 17.78 o 2 -12 1 781.36 825.50 29.57 o 3 -12 1 387.02 347.10 12.13 o 4 -12 1 301.91 281.56 12.34 o 5 -12 1 57.25 61.18 8.05 o -5 -11 1 61.95 80.43 14.83 o -4 -11 1 2.41 8.48 5.09 o -3 -11 1 8.24 8.71 4.00 o -2 -11 1 196.45 204.20 9.33 o -1 -11 1 260.51 227.66 8.76 o 0 -11 1 362.40 366.38 18.63 o 1 -11 1 928.50 904.60 15.59 o 2 -11 1 969.06 999.19 21.78 o 3 -11 1 763.47 804.90 17.33 o 4 -11 1 721.83 729.38 18.09 o 5 -11 1 663.35 619.72 29.12 o 6 -11 1 463.84 452.18 49.50 o -6 -10 1 425.92 380.97 20.45 o -5 -10 1 567.21 521.58 25.85 o -4 -10 1 588.74 584.64 16.84 o -3 -10 1 671.99 716.03 17.87 o -2 -10 1 271.03 294.81 10.18 o -1 -10 1 374.47 404.88 10.81 o 0 -10 1 42.10 71.93 4.87 o 1 -10 1 1.88 24.89 3.98 o 2 -10 1 37.54 48.06 4.93 o 3 -10 1 404.52 364.56 11.65 o 4 -10 1 591.94 528.46 25.25 o 5 -10 1 167.90 183.44 14.03 o 6 -10 1 295.70 285.35 14.63 o 7 -10 1 556.67 511.68 18.45 o -7 -9 1 82.75 81.85 12.91 o -6 -9 1 212.66 195.93 13.31 o -5 -9 1 431.46 430.71 14.85 o -4 -9 1 986.11 925.19 21.02 o -3 -9 1 1491.70 1345.28 25.03 o -2 -9 1 1212.42 1188.84 21.66 o -1 -9 1 1957.60 2068.30 22.79 o 0 -9 1 1356.04 1617.20 21.92 o 1 -9 1 1715.45 1697.31 25.41 o 2 -9 1 826.47 869.59 16.36 o 3 -9 1 315.32 332.42 8.23 o 4 -9 1 77.25 77.39 5.61 o 5 -9 1 2.77 5.33 3.70 o 6 -9 1 56.12 61.27 6.83 o 7 -9 1 2.77 13.57 5.51 o -7 -8 1 43.27 60.98 11.77 o -6 -8 1 9.37 2.85 4.64 o -5 -8 1 26.45 27.19 5.33 o -4 -8 1 202.96 195.15 9.49 o -3 -8 1 402.81 378.31 11.74 o -2 -8 1 797.06 720.65 13.27 o -1 -8 1 1606.46 1597.99 18.18 o 0 -8 1 1080.73 1222.17 16.26 o 1 -8 1 2992.38 3141.04 38.98 o 2 -8 1 2474.81 2538.36 32.96 o 3 -8 1 2336.62 2243.07 25.88 o 4 -8 1 1305.35 1227.16 19.21 o 5 -8 1 693.03 687.90 16.23 o 6 -8 1 386.10 349.19 14.57 o 7 -8 1 144.22 113.19 8.87 o 8 -8 1 26.28 36.79 7.52 o -8 -7 1 377.22 445.27 36.68 o -7 -7 1 365.21 394.14 19.26 o -6 -7 1 738.48 678.38 18.82 o -5 -7 1 550.50 574.23 16.06 o -4 -7 1 629.34 581.53 14.90 o -3 -7 1 1389.05 1383.27 28.20 o -2 -7 1 24.45 32.24 3.72 o -1 -7 1 14.97 24.67 2.28 o 0 -7 1 7.75 40.47 3.98 o 1 -7 1 514.45 499.83 11.37 o 2 -7 1 407.36 368.14 8.18 o 3 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2147.21 2331.55 49.51 o -1 -3 1 911.53 1112.64 18.18 o 0 -3 1 3022.81 3748.51 45.52 o 1 -3 1 339.29 386.28 6.15 o 2 -3 1 19.86 24.15 1.58 o 3 -3 1 414.00 389.12 6.52 o 4 -3 1 1251.34 1158.94 16.96 o 5 -3 1 1906.59 1845.70 25.26 o 6 -3 1 357.12 335.07 10.27 o 7 -3 1 594.93 659.35 25.64 o 8 -3 1 582.19 637.96 24.86 o 9 -3 1 488.45 561.09 19.75 o -9 -2 1 4.35 1.16 6.07 o -8 -2 1 206.61 181.10 11.00 o -7 -2 1 74.39 101.19 7.43 o -6 -2 1 1769.33 1732.20 20.62 o -5 -2 1 1569.94 1551.49 18.11 o -4 -2 1 2612.34 2518.30 26.62 o -3 -2 1 3892.20 3976.24 41.63 o -2 -2 1 3903.98 3605.21 73.69 o -1 -2 1 4793.65 5272.77 69.82 o 0 -2 1 11030.06 14105.79 239.15 o 1 -2 1 9609.48 10044.60 149.56 o 2 -2 1 5689.10 5468.49 55.07 o 3 -2 1 1162.39 1121.77 16.94 o 4 -2 1 710.33 723.33 10.75 o 5 -2 1 37.28 51.26 3.46 o 6 -2 1 2.04 1.54 2.44 o 7 -2 1 86.94 128.48 11.39 o 8 -2 1 32.82 30.21 4.61 o 9 -2 1 122.58 113.68 21.64 o -9 -1 1 181.68 226.62 21.56 o -8 -1 1 79.90 83.01 7.85 o -7 -1 1 113.37 201.63 14.69 o 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