#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212286.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_2212286_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Suwanwong, Thitipone' 'Fun, Hoong-Kun' _publ_section_title ; 2-(4-Methoxystyryl)-1-methylpyridinium 4-chlorobenzenesulfonate ; _journal_coeditor_code LH2284 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o821 _journal_page_last o823 _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 123.274 _cell_angle_gamma 90.000 _cell_length_a 15.2016 _cell_length_b 13.7923 _cell_length_c 22.0003 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file lh2284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tscl in P2(1)/n (100K) P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 526.53 _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 23.80 -2.77 1.38 o 2 0 0 2494.76 3043.62 54.39 o 3 0 0 189.55 76.61 7.26 o 4 0 0 9376.37 10115.75 194.33 o 5 0 0 598.47 477.24 31.59 o 6 0 0 6035.80 7383.65 132.61 o 7 0 0 3.12 18.33 8.08 o 8 0 0 16.98 6.59 9.51 o 9 0 0 375.87 345.93 25.49 o 10 0 0 442.84 641.92 34.81 o 11 0 0 908.82 1018.13 46.56 o 12 0 0 872.80 700.02 46.68 o 13 0 0 211.23 268.48 36.68 o 14 0 0 3188.96 3456.74 130.86 o 15 0 0 327.72 352.62 45.98 o 1 1 0 2.59 -3.49 1.75 o 2 1 0 4091.35 4085.26 50.73 o 3 1 0 345.40 145.74 9.01 o 4 1 0 1047.95 1414.79 24.14 o 5 1 0 2765.50 2306.08 39.08 o 6 1 0 7305.61 7681.92 97.40 o 7 1 0 108.26 112.59 11.13 o 8 1 0 188.05 229.33 12.09 o 9 1 0 120.12 70.21 11.18 o 10 1 0 833.87 818.14 27.89 o 11 1 0 137.07 109.24 15.87 o 12 1 0 34.18 10.01 16.47 o 13 1 0 115.02 36.83 19.28 o 14 1 0 29.70 22.34 19.61 o 15 1 0 126.89 111.77 24.94 o 0 2 0 25196.31 25541.14 528.48 o 1 2 0 1.83 -5.25 2.63 o 2 2 0 27169.64 32038.21 415.10 o 3 2 0 1026.56 689.77 16.72 o 4 2 0 6067.51 7595.86 110.34 o 5 2 0 334.48 305.24 11.72 o 6 2 0 5480.00 5341.16 70.13 o 7 2 0 17.57 16.45 6.52 o 8 2 0 534.17 751.05 20.14 o 9 2 0 468.99 405.60 19.55 o 10 2 0 1.19 -11.12 10.42 o 11 2 0 31.97 30.71 14.05 o 12 2 0 2097.66 2269.97 65.28 o 13 2 0 990.80 1103.37 44.19 o 14 2 0 2268.24 1945.59 63.34 o 15 2 0 105.53 80.07 24.16 o 1 3 0 384.84 178.48 19.46 o 2 3 0 10567.72 13560.31 189.11 o 3 3 0 818.92 471.31 18.35 o 4 3 0 15351.45 18796.52 236.76 o 5 3 0 594.58 482.29 14.42 o 6 3 0 716.67 579.63 14.58 o 7 3 0 1337.95 1315.20 27.07 o 8 3 0 17.43 13.00 7.38 o 9 3 0 203.03 206.13 15.93 o 10 3 0 329.83 390.84 21.72 o 11 3 0 1822.45 1907.21 49.27 o 12 3 0 12.47 11.85 16.74 o 13 3 0 55.15 49.73 19.98 o 14 3 0 575.27 452.18 33.87 o 15 3 0 9.11 6.86 21.05 o 0 4 0 566.05 443.93 17.39 o 1 4 0 757.69 536.62 20.27 o 2 4 0 18956.48 20299.08 299.80 o 3 4 0 230.53 212.39 10.92 o 4 4 0 141.57 235.91 9.67 o 5 4 0 1101.20 999.96 19.11 o 6 4 0 3418.61 3181.29 47.64 o 7 4 0 508.92 478.14 16.18 o 8 4 0 0.09 22.02 9.61 o 9 4 0 44.75 40.41 11.64 o 10 4 0 2831.08 2834.32 63.58 o 11 4 0 377.24 333.95 22.61 o 12 4 0 130.63 172.11 23.39 o 13 4 0 134.55 179.71 25.32 o 14 4 0 1565.91 1654.08 58.47 o 15 4 0 3.60 2.43 20.89 o 1 5 0 19.56 16.76 5.36 o 2 5 0 1278.29 1716.00 32.38 o 3 5 0 699.46 524.61 24.89 o 4 5 0 0.53 9.72 6.08 o 5 5 0 1164.18 1085.01 21.00 o 6 5 0 58.54 127.01 10.05 o 7 5 0 2634.95 2642.95 49.80 o 8 5 0 2640.09 2416.41 51.41 o 9 5 0 688.50 663.65 25.51 o 10 5 0 148.75 296.85 20.04 o 11 5 0 450.24 442.61 26.03 o 12 5 0 694.01 511.47 41.10 o 13 5 0 0.30 -22.91 17.65 o 14 5 0 30.95 95.92 23.81 o 0 6 0 5504.66 6946.23 154.09 o 1 6 0 1395.14 1180.80 25.70 o 2 6 0 14422.87 17313.91 230.76 o 3 6 0 167.53 152.15 10.72 o 4 6 0 2081.45 2264.23 35.43 o 5 6 0 833.24 869.93 20.17 o 6 6 0 5285.31 6395.91 110.78 o 7 6 0 405.97 430.07 19.57 o 8 6 0 57.16 136.82 15.50 o 9 6 0 91.42 44.73 13.13 o 10 6 0 162.31 168.57 23.82 o 11 6 0 168.67 136.19 21.53 o 12 6 0 12.78 -15.55 17.57 o 13 6 0 10.93 5.04 18.81 o 14 6 0 47.03 57.81 23.41 o 1 7 0 1.29 -1.90 4.84 o 2 7 0 196.24 291.09 10.86 o 3 7 0 0.28 -1.53 4.63 o 4 7 0 324.60 290.04 10.98 o 5 7 0 487.64 448.11 17.92 o 6 7 0 77.54 58.75 10.48 o 7 7 0 2.03 -2.05 9.33 o 8 7 0 90.15 84.31 14.66 o 9 7 0 96.01 99.03 16.02 o 10 7 0 1721.08 1925.48 48.63 o 11 7 0 471.09 470.98 32.33 o 12 7 0 3.60 28.03 20.19 o 13 7 0 1.98 21.53 21.99 o 14 7 0 420.62 467.91 58.94 o 0 8 0 2450.84 3016.49 67.93 o 1 8 0 290.41 267.55 16.55 o 2 8 0 475.64 411.88 12.09 o 3 8 0 18.74 5.31 5.64 o 4 8 0 208.70 278.80 11.40 o 5 8 0 871.30 801.85 24.57 o 6 8 0 4936.30 5431.09 96.95 o 7 8 0 758.64 901.03 27.18 o 8 8 0 10495.22 10825.76 183.98 o 9 8 0 24.01 68.28 16.48 o 10 8 0 2431.39 2378.95 71.29 o 11 8 0 15.69 -11.32 18.16 o 12 8 0 80.53 86.48 24.25 o 13 8 0 6.06 -17.18 20.23 o 1 9 0 100.47 71.63 7.72 o 2 9 0 185.00 253.62 11.09 o 3 9 0 98.65 79.11 8.10 o 4 9 0 49.57 42.89 8.35 o 5 9 0 2700.83 2617.11 65.99 o 6 9 0 0.07 6.56 10.58 o 7 9 0 274.85 258.44 17.41 o 8 9 0 97.77 146.62 17.50 o 9 9 0 3108.17 3434.96 73.95 o 10 9 0 397.10 514.26 35.44 o 11 9 0 131.93 149.76 37.17 o 12 9 0 29.21 56.29 23.24 o 13 9 0 37.33 30.68 24.07 o 0 10 0 4096.10 4590.35 98.89 o 1 10 0 0.71 1.27 5.71 o 2 10 0 441.99 513.42 15.49 o 3 10 0 33.82 24.53 8.03 o 4 10 0 10114.07 10071.18 139.23 o 5 10 0 1.75 -16.85 8.43 o 6 10 0 1063.88 1087.70 30.32 o 7 10 0 1372.62 1459.04 44.45 o 8 10 0 980.83 868.72 29.72 o 9 10 0 116.18 71.18 28.36 o 10 10 0 573.00 714.86 62.55 o 11 10 0 377.17 421.52 35.76 o 12 10 0 150.07 137.92 29.15 o 1 11 0 247.95 206.51 12.36 o 2 11 0 148.58 145.95 12.42 o 3 11 0 852.57 814.55 21.91 o 4 11 0 1190.28 1176.40 30.14 o 5 11 0 629.68 568.64 20.51 o 6 11 0 1417.50 1441.12 37.16 o 7 11 0 1539.97 1582.91 48.58 o 8 11 0 1.46 5.71 16.75 o 9 11 0 181.24 172.08 23.79 o 10 11 0 552.50 516.31 49.69 o 11 11 0 237.57 255.53 32.23 o 0 12 0 507.82 683.71 31.94 o 1 12 0 379.74 322.77 17.81 o 2 12 0 2210.01 2093.78 42.32 o 3 12 0 136.72 99.09 13.75 o 4 12 0 502.24 449.56 18.28 o 5 12 0 1651.81 1864.13 48.57 o 6 12 0 37.30 59.24 15.50 o 7 12 0 2.61 -26.40 14.75 o 8 12 0 1528.91 1366.61 54.80 o 9 12 0 307.28 256.72 27.82 o 10 12 0 163.69 152.22 29.17 o 11 12 0 171.36 137.60 29.76 o 1 13 0 814.50 685.39 60.10 o 2 13 0 0.47 -0.30 11.23 o 3 13 0 99.30 113.90 13.70 o 4 13 0 132.17 109.44 13.24 o 5 13 0 29.86 29.70 11.83 o 6 13 0 204.20 240.83 24.04 o 7 13 0 732.22 589.39 40.08 o 8 13 0 124.09 162.99 23.28 o 9 13 0 6.69 -16.39 19.18 o 10 13 0 95.59 55.93 24.55 o 0 14 0 112.50 136.70 24.62 o 1 14 0 0.28 -0.15 12.16 o 2 14 0 990.53 941.63 34.28 o 3 14 0 4.51 4.97 10.22 o 4 14 0 459.21 478.75 28.00 o 5 14 0 91.41 79.75 22.92 o 6 14 0 1962.98 1727.82 50.89 o 7 14 0 15.95 38.24 19.35 o 8 14 0 8.23 -4.66 19.49 o 1 15 0 381.73 530.14 31.40 o 2 15 0 1.70 36.00 15.90 o 3 15 0 7.97 10.44 16.33 o 4 15 0 474.48 479.25 38.17 o 5 15 0 151.61 119.36 30.35 o 6 15 0 5.56 23.59 23.57 o 7 15 0 43.43 49.86 24.97 o 0 16 0 16.62 31.57 53.82 o 1 16 0 223.93 263.63 24.02 o 2 16 0 425.00 548.26 32.48 o 3 16 0 58.22 36.81 15.97 o 4 16 0 49.68 60.30 20.77 o 5 16 0 214.80 210.23 37.07 o -16 1 1 80.61 24.63 22.67 o -15 1 1 1.03 -9.73 18.50 o -14 1 1 348.35 494.27 32.87 o -13 1 1 787.64 788.10 37.69 o -12 1 1 1451.11 1186.77 36.14 o -11 1 1 181.04 148.89 15.64 o -10 1 1 1602.85 1932.84 45.15 o -9 1 1 7.57 5.68 7.02 o -8 1 1 336.05 360.64 13.39 o -7 1 1 144.15 152.78 7.78 o -6 1 1 6489.26 7397.14 96.76 o -5 1 1 976.71 632.25 22.13 o -4 1 1 8732.38 8139.14 111.32 o -3 1 1 315.15 102.92 8.53 o -2 1 1 9.69 223.77 14.37 o -1 1 1 21.69 -5.28 2.64 o 0 1 1 3047.78 -8.14 4.07 o 1 1 1 20.99 -4.74 2.37 o 2 1 1 0.75 247.80 9.08 o 3 1 1 336.14 236.14 14.98 o 4 1 1 5447.71 6701.70 103.55 o 5 1 1 145.82 87.41 8.18 o 6 1 1 2217.14 2783.21 41.92 o 7 1 1 3887.00 3688.17 61.83 o 8 1 1 466.69 397.50 16.26 o 9 1 1 268.07 246.06 17.09 o 10 1 1 36.18 63.46 13.82 o 11 1 1 11.07 18.19 13.92 o 12 1 1 1570.29 1511.83 51.42 o 13 1 1 302.27 398.74 51.02 o 14 1 1 293.75 402.32 32.99 o 15 1 1 0.48 -36.38 19.88 o -15 2 1 22.76 28.06 20.66 o -14 2 1 315.36 272.88 34.79 o -13 2 1 1421.14 1575.86 52.09 o -12 2 1 397.38 532.22 25.97 o -11 2 1 1288.41 1365.16 37.78 o -10 2 1 278.75 306.91 18.25 o -9 2 1 1836.08 1773.01 35.49 o -8 2 1 37.55 89.68 8.44 o -7 2 1 522.63 450.42 12.40 o -6 2 1 10161.72 10891.43 134.67 o -5 2 1 2026.76 1589.65 37.77 o -4 2 1 7335.27 9030.70 129.44 o -3 2 1 26.25 17.26 5.35 o -2 2 1 20438.30 24127.51 313.13 o -1 2 1 405.41 111.53 8.82 o 0 2 1 5036.64 6060.30 90.92 o 1 2 1 12.44 -6.69 3.34 o 2 2 1 51314.88 58838.34 694.70 o 3 2 1 86.81 38.03 4.66 o 4 2 1 517.87 535.81 12.82 o 5 2 1 1136.52 995.39 22.45 o 6 2 1 792.88 759.47 17.77 o 7 2 1 144.58 125.16 11.58 o 8 2 1 735.19 764.13 22.84 o 9 2 1 101.26 83.70 13.58 o 10 2 1 0.30 1.60 12.24 o 11 2 1 150.03 185.18 25.95 o 12 2 1 120.53 342.15 28.49 o 13 2 1 90.82 93.45 22.34 o 14 2 1 777.80 622.12 39.02 o 15 2 1 8.69 4.90 21.58 o -15 3 1 101.98 89.86 23.14 o -14 3 1 988.56 702.31 38.18 o -13 3 1 2542.86 2576.33 72.50 o -12 3 1 32.38 50.09 16.22 o -11 3 1 9.54 1.21 12.05 o -10 3 1 489.49 510.87 28.58 o -9 3 1 804.62 721.52 23.02 o -8 3 1 36.96 46.07 7.90 o -7 3 1 1332.20 1227.84 27.87 o -6 3 1 8653.50 9645.07 119.51 o -5 3 1 278.76 160.57 9.59 o -4 3 1 11.86 209.49 9.32 o -3 3 1 726.34 503.52 23.54 o -2 3 1 9885.91 10759.34 142.23 o -1 3 1 446.07 170.58 15.30 o 0 3 1 509.73 399.71 10.33 o 1 3 1 856.51 469.33 19.90 o 2 3 1 74.90 265.34 9.97 o 3 3 1 964.17 559.14 19.34 o 4 3 1 5856.52 6034.08 80.86 o 5 3 1 958.76 759.18 16.86 o 6 3 1 287.37 461.01 14.58 o 7 3 1 1680.41 1650.48 32.40 o 8 3 1 43.22 5.48 9.67 o 9 3 1 1578.63 1604.40 41.71 o 10 3 1 5923.78 5778.83 112.74 o 11 3 1 104.54 111.99 19.64 o 12 3 1 27.84 106.98 21.95 o 13 3 1 74.35 128.78 25.74 o 14 3 1 142.60 196.60 27.70 o 15 3 1 15.70 33.36 22.64 o -15 4 1 6.16 46.39 22.96 o -14 4 1 2744.85 2961.83 83.11 o -13 4 1 361.95 269.50 26.38 o -12 4 1 1829.16 1560.69 72.71 o -11 4 1 1176.23 1202.19 36.85 o -10 4 1 700.72 757.32 25.97 o -9 4 1 80.34 57.97 11.23 o -8 4 1 5402.76 5898.48 89.63 o -7 4 1 603.47 607.89 17.06 o -6 4 1 4312.87 4707.33 62.71 o -5 4 1 94.54 85.00 7.14 o -4 4 1 1412.78 1369.10 25.57 o -3 4 1 252.05 179.14 9.83 o -2 4 1 694.17 547.84 14.05 o -1 4 1 477.87 304.88 16.10 o 0 4 1 44959.81 49757.88 725.32 o 1 4 1 254.45 129.86 7.77 o 2 4 1 9774.34 11480.23 172.82 o 3 4 1 6.93 5.72 5.25 o 4 4 1 13363.82 15045.01 201.85 o 5 4 1 13.94 5.43 5.43 o 6 4 1 3251.90 3792.08 60.82 o 7 4 1 337.33 289.55 14.41 o 8 4 1 7180.88 7391.02 127.78 o 9 4 1 0.56 -16.25 10.79 o 10 4 1 2254.53 2259.11 55.28 o 11 4 1 13.56 7.31 16.63 o 12 4 1 848.65 780.48 39.27 o 13 4 1 2.80 9.36 25.70 o 14 4 1 191.83 262.40 31.53 o -15 5 1 207.70 128.05 25.98 o -14 5 1 8.74 -4.90 18.89 o -13 5 1 0.18 -14.58 16.47 o -12 5 1 56.68 63.95 18.98 o -11 5 1 69.32 22.89 13.14 o -10 5 1 56.79 20.43 11.99 o -9 5 1 871.74 732.83 25.17 o -8 5 1 2774.30 3182.76 62.96 o -7 5 1 262.24 281.80 12.43 o -6 5 1 3071.68 3437.06 53.24 o -5 5 1 100.44 58.99 6.53 o -4 5 1 4899.44 6442.94 85.30 o -3 5 1 3.62 5.33 5.16 o -2 5 1 267.97 241.67 10.69 o -1 5 1 5.22 -5.15 4.46 o 0 5 1 2752.49 2692.40 46.14 o 1 5 1 552.59 369.39 23.61 o 2 5 1 2454.55 2681.39 46.93 o 3 5 1 401.70 258.92 12.47 o 4 5 1 1957.92 2803.41 42.57 o 5 5 1 937.34 834.06 26.24 o 6 5 1 4412.28 5016.78 83.11 o 7 5 1 304.20 277.69 16.59 o 8 5 1 542.39 487.41 22.46 o 9 5 1 1509.30 1602.53 40.96 o 10 5 1 31.55 38.32 15.07 o 11 5 1 784.81 721.03 52.92 o 12 5 1 210.27 280.12 28.71 o 13 5 1 67.18 54.19 21.57 o 14 5 1 1.77 -5.05 20.83 o -15 6 1 266.39 224.86 30.08 o -14 6 1 99.34 92.25 24.46 o -13 6 1 88.76 91.70 22.88 o -12 6 1 272.95 163.83 23.05 o -11 6 1 0.43 -8.60 14.91 o -10 6 1 813.83 892.25 29.87 o -9 6 1 773.66 692.00 30.30 o -8 6 1 11234.72 11796.18 195.18 o -7 6 1 742.07 769.84 29.04 o -6 6 1 3468.25 4156.63 70.85 o -5 6 1 26.06 25.39 6.75 o -4 6 1 25194.87 29180.23 379.96 o -3 6 1 4856.75 4347.53 123.68 o -2 6 1 11997.50 15496.03 206.99 o -1 6 1 8.53 9.55 5.05 o 0 6 1 2868.83 2237.93 37.92 o 1 6 1 1.97 5.41 5.06 o 2 6 1 947.87 1472.02 26.40 o 3 6 1 1702.64 1708.37 38.29 o 4 6 1 7738.66 8468.13 111.50 o 5 6 1 335.62 355.75 14.38 o 6 6 1 1931.67 1897.59 42.26 o 7 6 1 196.16 190.79 15.91 o 8 6 1 5901.34 5847.27 106.31 o 9 6 1 1.83 10.78 12.78 o 10 6 1 2675.81 2552.91 58.56 o 11 6 1 17.77 23.32 19.92 o 12 6 1 165.12 165.00 25.45 o 13 6 1 58.72 68.87 22.71 o 14 6 1 0.23 13.68 22.13 o -14 7 1 0.65 46.49 23.19 o -13 7 1 72.02 69.81 21.61 o -12 7 1 2.01 19.11 18.93 o -11 7 1 950.72 946.48 40.17 o -10 7 1 138.20 89.65 16.75 o -9 7 1 468.16 412.31 22.66 o -8 7 1 1728.85 1620.94 47.82 o -7 7 1 3778.34 3937.54 77.41 o -6 7 1 1615.98 1385.74 36.52 o -5 7 1 154.44 103.51 9.64 o -4 7 1 1427.37 1515.28 26.63 o -3 7 1 798.11 615.37 15.38 o -2 7 1 4151.83 4617.40 61.32 o -1 7 1 12.62 11.62 5.15 o 0 7 1 2.13 25.51 5.28 o 1 7 1 1021.48 1106.29 30.67 o 2 7 1 3055.68 3984.50 54.22 o 3 7 1 560.99 462.58 14.54 o 4 7 1 15.29 35.04 5.95 o 5 7 1 208.00 170.26 10.29 o 6 7 1 714.64 670.11 21.82 o 7 7 1 3955.15 3809.74 68.87 o 8 7 1 32.02 9.53 12.85 o 9 7 1 333.65 329.47 21.91 o 10 7 1 2.47 25.08 18.40 o 11 7 1 1263.16 1435.47 53.31 o 12 7 1 34.20 31.66 21.18 o 13 7 1 8.14 13.87 21.60 o -14 8 1 125.06 124.64 27.89 o -13 8 1 351.21 431.55 34.86 o -12 8 1 1296.78 1151.57 47.24 o -11 8 1 227.79 219.48 30.39 o -10 8 1 2583.50 2634.51 83.56 o -9 8 1 2052.75 2234.77 53.02 o -8 8 1 506.20 594.98 26.86 o -7 8 1 55.77 84.02 12.82 o -6 8 1 4008.35 4417.73 81.13 o -5 8 1 386.89 353.27 17.32 o -4 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