#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228415.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228415_Fobs loop_ _publ_author_name 'Mueangkeaw, Charoensak' 'Chantrapromma, Suchada' 'Ruanwas, Pumsak' 'Fun, Hoong-Kun' _publ_section_title ; 1-Methyl-2-[(E)-2,4,5-trimethoxystyryl]pyridinium iodide ; _journal_coeditor_code IS2612 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3098 _journal_page_last o3099 _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 113.382 _cell_angle_beta 109.243 _cell_angle_gamma 96.831 _cell_length_a 8.9109 _cell_length_b 10.3551 _cell_length_c 10.8201 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file is2612Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cm9bm in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.79 _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 0 851.70 920.70 8.91 o 2 0 0 1811.73 2099.99 19.30 o 3 0 0 2546.02 2407.18 23.41 o 4 0 0 9115.13 9766.67 89.25 o 5 0 0 1086.45 1126.07 9.78 o 6 0 0 783.73 809.16 7.59 o 7 0 0 825.89 818.42 8.26 o 8 0 0 655.18 680.56 8.92 o 9 0 0 4.07 6.76 1.64 o 10 0 0 100.59 108.16 5.64 o 11 0 0 419.65 421.78 10.25 o -11 1 0 19.14 11.59 2.29 o -10 1 0 459.69 468.99 10.31 o -9 1 0 1050.37 1078.41 13.10 o -8 1 0 158.95 149.88 3.09 o -7 1 0 299.91 284.86 3.83 o -6 1 0 2048.69 1958.72 17.04 o -5 1 0 1034.27 867.26 8.01 o -4 1 0 737.50 802.52 7.78 o -3 1 0 3991.71 4301.95 41.32 o -2 1 0 18500.81 20244.39 203.91 o -1 1 0 1333.87 1340.13 19.01 o 0 1 0 32.88 34.43 1.76 o 1 1 0 2647.66 2764.26 33.01 o 2 1 0 79407.90 81636.92 802.31 o 3 1 0 213.65 195.08 2.59 o 4 1 0 2101.33 2387.94 22.21 o 5 1 0 2757.90 2706.76 19.18 o 6 1 0 2839.41 3019.61 23.54 o 7 1 0 140.80 149.52 3.74 o 8 1 0 552.80 557.07 9.80 o 9 1 0 377.01 408.02 8.37 o 10 1 0 140.04 167.47 5.41 o 11 1 0 18.46 18.29 3.08 o -11 2 0 231.57 246.00 9.19 o -10 2 0 84.73 86.24 3.58 o -9 2 0 16.15 20.13 1.89 o -8 2 0 1527.19 1525.84 15.28 o -7 2 0 1819.65 1823.99 16.99 o -6 2 0 116.71 115.74 1.90 o -5 2 0 1734.78 1634.23 16.47 o -4 2 0 4497.00 4215.58 46.45 o -3 2 0 551.12 328.56 4.45 o -2 2 0 65.75 75.29 1.74 o -1 2 0 7007.18 8023.66 81.83 o 0 2 0 14482.62 17083.12 198.44 o 1 2 0 339.41 309.18 5.07 o 2 2 0 949.38 899.00 9.64 o 3 2 0 3334.90 3290.80 34.08 o 4 2 0 19453.95 22032.01 199.46 o 5 2 0 0.17 3.43 0.70 o 6 2 0 1633.57 1743.50 16.49 o 7 2 0 1646.64 1655.29 18.85 o 8 2 0 681.72 701.81 11.87 o 9 2 0 1.00 0.06 1.49 o 10 2 0 260.79 282.95 8.29 o -11 3 0 67.15 69.66 3.79 o -10 3 0 402.93 409.63 7.19 o -9 3 0 459.51 456.50 6.36 o -8 3 0 16.20 14.77 1.34 o -7 3 0 384.70 365.70 4.32 o -6 3 0 3561.11 3462.24 29.94 o -5 3 0 2291.32 2221.08 31.69 o -4 3 0 32.94 29.48 1.43 o -3 3 0 4108.54 4059.31 52.01 o -2 3 0 5859.07 5731.99 66.22 o -1 3 0 235.23 131.49 1.88 o 0 3 0 517.21 528.18 6.91 o 1 3 0 5637.52 5877.53 82.31 o 2 3 0 5526.26 6251.57 89.30 o 3 3 0 1.85 0.62 0.54 o 4 3 0 1427.80 1400.14 13.50 o 5 3 0 2019.66 1976.81 17.68 o 6 3 0 4962.86 5297.74 66.46 o 7 3 0 66.41 71.78 2.63 o 8 3 0 946.28 954.66 14.91 o 9 3 0 708.61 722.07 14.44 o 10 3 0 117.87 118.81 5.96 o -11 4 0 201.88 213.90 5.72 o -10 4 0 27.37 31.29 2.56 o -9 4 0 406.92 429.87 6.88 o -8 4 0 973.67 972.87 9.51 o -7 4 0 564.46 523.13 5.63 o -6 4 0 59.53 66.17 1.55 o -5 4 0 1696.39 1493.77 23.06 o -4 4 0 5349.29 5155.06 43.69 o -3 4 0 1941.21 1889.47 20.69 o -2 4 0 761.08 789.17 8.35 o -1 4 0 5748.29 6023.66 61.07 o 0 4 0 3611.77 3759.83 40.64 o 1 4 0 31.96 25.08 1.03 o 2 4 0 1299.74 1220.83 14.18 o 3 4 0 3044.15 3015.66 27.03 o 4 4 0 1202.09 1193.41 13.94 o 5 4 0 34.73 41.82 2.02 o 6 4 0 950.48 958.41 18.16 o 7 4 0 813.36 802.18 12.17 o 8 4 0 1197.29 1169.09 20.17 o 9 4 0 90.93 105.08 5.61 o -11 5 0 144.12 148.85 4.85 o -10 5 0 47.41 51.44 3.18 o -9 5 0 373.22 375.13 6.01 o -8 5 0 195.40 215.89 4.12 o -7 5 0 1486.41 1540.33 14.39 o -6 5 0 1258.10 1171.19 12.44 o -5 5 0 294.90 241.84 3.09 o -4 5 0 351.90 322.41 4.21 o -3 5 0 4000.98 3645.88 31.17 o -2 5 0 4378.41 4282.80 35.17 o -1 5 0 431.10 440.71 5.55 o 0 5 0 1128.24 1073.29 11.12 o 1 5 0 4410.07 4380.85 43.79 o 2 5 0 1254.77 1254.15 14.43 o 3 5 0 18.15 13.40 1.60 o 4 5 0 1273.69 1216.57 15.49 o 5 5 0 1171.23 1124.48 15.63 o 6 5 0 102.81 104.96 3.46 o 7 5 0 67.01 75.23 3.34 o 8 5 0 408.02 441.33 10.59 o 9 5 0 224.53 247.26 7.91 o -11 6 0 29.44 36.17 3.01 o -10 6 0 2.92 0.51 1.32 o -9 6 0 545.48 548.88 7.79 o -8 6 0 61.20 58.64 2.41 o -7 6 0 535.74 512.49 6.54 o -6 6 0 746.08 749.68 8.44 o -5 6 0 3586.73 3546.29 31.50 o -4 6 0 635.23 496.65 5.00 o -3 6 0 4.90 1.75 0.64 o -2 6 0 761.46 712.19 6.81 o -1 6 0 4530.82 4342.86 43.19 o 0 6 0 1900.38 1889.44 18.70 o 1 6 0 3.19 2.70 0.60 o 2 6 0 1132.27 1070.87 13.92 o 3 6 0 2042.61 1914.76 23.06 o 4 6 0 247.38 234.39 5.52 o 5 6 0 82.18 76.94 3.27 o 6 6 0 713.54 718.68 12.32 o 7 6 0 301.35 306.59 6.68 o 8 6 0 0.08 -0.78 1.54 o -11 7 0 150.95 153.50 6.30 o -10 7 0 404.55 417.04 7.40 o -9 7 0 60.86 69.23 3.10 o -8 7 0 129.09 130.92 3.72 o -7 7 0 1442.29 1434.41 13.96 o -6 7 0 5.20 7.32 0.83 o -5 7 0 506.49 514.68 5.76 o -4 7 0 1488.69 1452.02 12.87 o -3 7 0 5261.60 5176.17 41.41 o -2 7 0 76.95 42.10 1.43 o -1 7 0 189.49 221.02 3.88 o 0 7 0 967.14 936.23 10.78 o 1 7 0 2870.90 2763.88 29.77 o 2 7 0 437.82 431.88 7.09 o 3 7 0 136.88 114.50 5.49 o 4 7 0 709.45 677.41 14.78 o 5 7 0 659.81 621.88 10.18 o 6 7 0 18.78 14.00 1.88 o 7 7 0 65.41 70.77 3.69 o -11 8 0 41.63 42.17 3.40 o -10 8 0 139.07 136.38 3.84 o -9 8 0 462.94 472.38 7.50 o -8 8 0 500.02 505.84 7.93 o -7 8 0 50.14 62.98 2.48 o -6 8 0 549.93 515.54 6.44 o -5 8 0 2471.47 2440.89 22.00 o -4 8 0 129.57 158.33 2.93 o -3 8 0 223.41 241.57 4.04 o -2 8 0 1609.73 1602.09 15.89 o -1 8 0 4626.71 4721.46 46.62 o 0 8 0 33.72 49.05 3.22 o 1 8 0 573.38 590.13 9.02 o 2 8 0 595.91 554.42 9.89 o 3 8 0 1168.24 1135.07 17.33 o 4 8 0 39.15 36.80 2.91 o 5 8 0 159.79 162.73 4.77 o 6 8 0 294.05 316.63 7.37 o 7 8 0 145.64 145.12 5.38 o -10 9 0 463.89 466.04 8.43 o -9 9 0 5.73 9.97 1.80 o -8 9 0 607.36 598.51 8.76 o -7 9 0 879.42 892.48 10.73 o -6 9 0 334.01 344.75 5.33 o -5 9 0 4.15 8.98 1.21 o -4 9 0 1052.90 1003.86 11.38 o -3 9 0 2575.49 2552.70 26.80 o -2 9 0 462.06 493.15 8.99 o -1 9 0 21.92 25.63 1.92 o 0 9 0 1123.78 1146.31 17.41 o 1 9 0 2567.94 2606.38 34.65 o 2 9 0 194.40 194.02 5.49 o 3 9 0 641.50 621.05 11.39 o 4 9 0 236.79 236.02 5.80 o 5 9 0 277.42 283.09 6.68 o 6 9 0 0.48 1.31 1.90 o -10 10 0 167.40 161.44 4.89 o -9 10 0 1022.30 1021.57 14.33 o -8 10 0 463.56 485.60 10.05 o -7 10 0 38.00 39.76 2.46 o -6 10 0 1265.70 1274.22 15.10 o -5 10 0 1059.14 1093.42 12.92 o -4 10 0 70.97 78.19 3.05 o -3 10 0 36.40 36.02 2.45 o -2 10 0 1111.82 1115.65 22.19 o -1 10 0 1639.50 1653.57 29.98 o 0 10 0 604.83 587.88 10.66 o 1 10 0 14.33 16.66 2.20 o 2 10 0 569.00 601.86 11.26 o 3 10 0 951.82 915.62 15.50 o 4 10 0 230.42 201.43 5.60 o -9 11 0 35.30 34.10 3.10 o -8 11 0 453.71 461.46 9.13 o -7 11 0 1190.11 1218.18 16.25 o -6 11 0 262.39 282.84 5.59 o -5 11 0 274.22 280.41 6.37 o -4 11 0 1544.84 1577.26 24.73 o -3 11 0 802.31 825.55 14.91 o -2 11 0 2.44 1.02 1.75 o -1 11 0 178.89 194.18 13.75 o 0 11 0 718.05 712.39 16.32 o 1 11 0 641.19 647.21 13.83 o 2 11 0 462.46 414.35 9.26 o 3 11 0 43.78 65.40 3.70 o -8 12 0 27.27 32.65 3.45 o -7 12 0 154.63 147.74 4.80 o -6 12 0 708.24 753.90 12.66 o -5 12 0 932.59 960.09 17.19 o -4 12 0 65.53 73.12 8.47 o -3 12 0 588.37 590.29 14.39 o -2 12 0 1199.49 1218.08 24.44 o -1 12 0 362.46 365.42 10.92 o 0 12 0 56.15 58.50 5.08 o 1 12 0 251.39 262.58 9.40 o -5 13 0 295.21 276.38 10.74 o -4 13 0 711.45 745.17 17.34 o -3 13 0 461.70 462.53 12.77 o -2 13 0 0.44 1.23 2.42 o -1 13 0 666.59 699.03 17.04 o 0 -13 1 29.70 30.06 5.03 o 1 -13 1 137.25 152.67 8.28 o 2 -13 1 460.21 494.61 13.28 o 3 -13 1 105.95 110.52 6.38 o 4 -13 1 0.52 4.90 2.61 o 5 -13 1 480.27 463.28 12.41 o 6 -13 1 219.32 239.67 6.32 o -2 -12 1 0.49 1.46 2.57 o -1 -12 1 331.18 346.19 9.55 o 0 -12 1 834.81 873.70 19.21 o 1 -12 1 234.93 232.79 8.31 o 2 -12 1 0.59 3.02 2.19 o 3 -12 1 412.99 425.59 15.49 o 4 -12 1 607.10 601.71 12.14 o 5 -12 1 28.91 36.73 2.88 o 6 -12 1 34.24 39.50 2.72 o 7 -12 1 522.95 529.12 9.07 o 8 -12 1 181.03 195.00 5.83 o -4 -11 1 79.94 57.84 4.58 o -3 -11 1 233.47 242.96 7.81 o -2 -11 1 826.58 859.65 14.79 o -1 -11 1 458.91 482.07 12.44 o 0 -11 1 147.17 156.44 6.54 o 1 -11 1 844.48 838.84 32.63 o 2 -11 1 1318.92 1350.77 22.54 o 3 -11 1 189.33 186.92 5.32 o 4 -11 1 125.79 142.83 4.37 o 5 -11 1 678.02 688.95 9.55 o 6 -11 1 508.38 512.90 7.95 o 7 -11 1 1.71 0.78 1.50 o 8 -11 1 118.30 132.09 4.51 o 9 -11 1 350.37 362.85 8.68 o -5 -10 1 501.93 464.27 10.13 o -4 -10 1 596.51 615.53 13.43 o -3 -10 1 136.66 136.72 4.86 o -2 -10 1 535.89 540.16 10.32 o -1 -10 1 699.81 713.08 12.22 o 0 -10 1 1576.48 1626.57 23.04 o 1 -10 1 386.16 399.17 7.79 o 2 -10 1 1119.20 1121.40 19.15 o 3 -10 1 1345.41 1377.53 16.95 o 4 -10 1 1320.36 1329.32 13.85 o 5 -10 1 76.94 69.33 2.61 o 6 -10 1 440.42 470.62 6.97 o 7 -10 1 702.53 724.88 10.67 o 8 -10 1 254.21 238.56 9.32 o 9 -10 1 42.73 47.07 2.82 o 10 -10 1 146.71 156.91 4.89 o -6 -9 1 346.58 367.28 8.71 o -5 -9 1 337.39 317.17 8.73 o -4 -9 1 1.33 0.75 1.44 o -3 -9 1 1270.00 1244.25 18.77 o -2 -9 1 1512.46 1524.51 21.86 o -1 -9 1 49.39 37.74 2.65 o 0 -9 1 2242.12 2405.05 29.18 o 1 -9 1 1115.16 1094.18 14.29 o 2 -9 1 2026.15 2063.81 21.73 o 3 -9 1 143.54 140.59 2.93 o 4 -9 1 3159.11 3271.45 28.74 o 5 -9 1 1368.50 1375.31 13.53 o 6 -9 1 753.67 749.45 8.40 o 7 -9 1 2.30 1.51 1.02 o 8 -9 1 614.77 643.90 9.21 o 9 -9 1 484.14 500.90 10.58 o 10 -9 1 63.97 60.04 2.86 o -7 -8 1 448.19 412.97 9.31 o -6 -8 1 12.22 7.82 2.01 o -5 -8 1 320.29 305.84 7.76 o -4 -8 1 1019.41 994.21 15.58 o -3 -8 1 269.33 242.20 5.86 o -2 -8 1 151.07 149.88 4.32 o -1 -8 1 2347.80 2313.06 29.26 o 0 -8 1 2735.68 2766.05 29.86 o 1 -8 1 28.83 37.55 1.69 o 2 -8 1 5952.25 6349.05 53.24 o 3 -8 1 981.57 860.65 8.35 o 4 -8 1 1478.96 1441.75 12.97 o 5 -8 1 0.60 1.53 0.81 o 6 -8 1 4727.52 4812.77 42.81 o 7 -8 1 885.62 911.22 11.02 o 8 -8 1 195.81 199.98 4.75 o 9 -8 1 19.50 28.56 2.29 o 10 -8 1 511.95 515.95 8.71 o -8 -7 1 63.28 59.36 4.10 o -7 -7 1 428.15 423.16 10.15 o -6 -7 1 359.48 358.00 7.12 o -5 -7 1 540.57 519.96 9.63 o -4 -7 1 209.58 193.47 5.64 o -3 -7 1 1093.96 1012.12 15.12 o -2 -7 1 2168.13 2111.96 26.61 o -1 -7 1 21.93 21.82 1.57 o 0 -7 1 891.06 836.98 10.58 o 1 -7 1 3221.81 3255.94 32.90 o 2 -7 1 2985.93 3042.03 23.20 o 3 -7 1 469.16 463.34 4.87 o 4 -7 1 9253.05 9594.03 72.17 o 5 -7 1 497.29 405.65 4.80 o 6 -7 1 471.32 447.54 6.28 o 7 -7 1 79.56 84.50 2.81 o 8 -7 1 4227.91 4168.40 44.68 o 9 -7 1 382.42 381.09 6.75 o 10 -7 1 6.20 6.61 1.82 o 11 -7 1 55.08 64.12 3.89 o -9 -6 1 133.71 151.48 7.31 o -8 -6 1 425.37 445.95 9.26 o -7 -6 1 262.47 277.84 8.04 o -6 -6 1 436.14 431.06 8.42 o -5 -6 1 1479.89 1446.84 20.53 o -4 -6 1 828.13 764.84 12.02 o -3 -6 1 331.47 343.96 5.85 o -2 -6 1 1161.09 1148.19 13.61 o -1 -6 1 2157.00 2080.05 21.62 o 0 -6 1 3459.06 3617.27 38.44 o 1 -6 1 279.35 280.67 3.51 o 2 -6 1 2280.32 1978.01 16.86 o 3 -6 1 2771.46 2651.26 19.75 o 4 -6 1 1878.19 1873.75 15.60 o 5 -6 1 1094.67 1082.94 12.49 o 6 -6 1 8403.93 8557.77 77.15 o 7 -6 1 130.50 106.91 2.73 o 8 -6 1 16.81 14.27 1.58 o 9 -6 1 195.42 201.82 4.74 o 10 -6 1 2460.01 2402.41 29.10 o 11 -6 1 108.77 122.13 4.97 o -9 -5 1 97.45 108.11 6.75 o -8 -5 1 4.01 -0.15 1.25 o -7 -5 1 558.50 557.29 11.22 o -6 -5 1 883.54 877.57 14.19 o -5 -5 1 257.90 288.19 6.02 o -4 -5 1 2114.92 2210.12 26.30 o -3 -5 1 3632.00 3510.82 53.51 o -2 -5 1 1072.40 926.82 12.05 o -1 -5 1 2.78 11.90 1.29 o 0 -5 1 3102.48 3199.18 34.97 o 1 -5 1 2301.30 2061.00 19.38 o 2 -5 1 3524.98 4083.42 37.14 o 3 -5 1 1213.56 1122.06 11.16 o 4 -5 1 2932.53 2491.08 21.95 o 5 -5 1 1489.35 1350.25 21.31 o 6 -5 1 502.83 509.50 6.15 o 7 -5 1 1226.79 1237.90 12.55 o 8 -5 1 4872.26 4933.70 44.01 o 9 -5 1 6.63 7.19 1.25 o 10 -5 1 49.38 49.55 3.26 o 11 -5 1 197.32 214.99 6.54 o -10 -4 1 0.95 1.03 2.34 o -9 -4 1 39.87 52.03 5.00 o -8 -4 1 231.99 247.03 6.35 o -7 -4 1 83.08 88.21 3.09 o -6 -4 1 51.64 39.00 2.38 o -5 -4 1 1605.49 1472.73 21.40 o -4 -4 1 1214.87 1186.40 15.01 o -3 -4 1 79.27 118.62 2.48 o -2 -4 1 6968.97 7589.29 88.74 o -1 -4 1 6623.03 6884.04 89.04 o 0 -4 1 496.31 431.10 6.11 o 1 -4 1 654.70 580.36 6.39 o 2 -4 1 4721.64 4567.89 40.02 o 3 -4 1 1808.87 1478.03 16.13 o 4 -4 1 1011.09 1142.72 11.35 o 5 -4 1 1393.70 1232.49 12.44 o 6 -4 1 1960.36 1802.45 16.60 o 7 -4 1 619.08 600.42 7.08 o 8 -4 1 17.91 21.33 1.41 o 9 -4 1 889.41 889.15 11.37 o 10 -4 1 2046.62 1988.66 25.38 o 11 -4 1 11.06 7.03 1.98 o -10 -3 1 314.11 314.16 9.74 o -9 -3 1 48.93 49.47 3.70 o -8 -3 1 61.53 70.78 3.66 o -7 -3 1 215.26 212.08 4.43 o -6 -3 1 527.75 497.44 5.85 o -5 -3 1 0.33 4.05 0.65 o -4 -3 1 246.46 112.32 1.91 o -3 -3 1 3271.29 3082.85 30.43 o -2 -3 1 992.26 927.87 25.72 o -1 -3 1 150.72 124.59 3.24 o 0 -3 1 15857.81 18011.92 193.43 o 1 -3 1 7304.87 8078.70 82.43 o 2 -3 1 0.46 1.40 1.23 o 3 -3 1 2085.10 1859.01 20.22 o 4 -3 1 4236.38 3934.58 50.31 o 5 -3 1 1037.07 972.88 9.49 o 6 -3 1 18.90 23.93 1.15 o 7 -3 1 954.65 888.80 8.67 o 8 -3 1 834.82 841.03 9.34 o 9 -3 1 172.31 175.88 4.12 o 10 -3 1 17.90 19.36 2.07 o 11 -3 1 450.61 442.91 9.53 o -11 -2 1 0.08 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