#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209662.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_2209662_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Rodwatcharapiban, Pinanong' 'Jindawong, Boonwasana' 'Chantrapromma, Suchada' _publ_section_title ; 2-[(E)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium 4-bromobenzenesulfonate ; _journal_coeditor_code SJ2085 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2725 _journal_page_last o2727 _journal_volume 62 _journal_year 2006 _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 90.960 _cell_angle_gamma 90.000 _cell_length_a 7.1945 _cell_length_b 15.1542 _cell_length_c 19.6438 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file sj2085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pr2bra_0m in P2(1)/c 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.89 _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 2 0 0 16877.61 19440.50 359.45 o 3 0 0 15.65 28.06 17.11 o 4 0 0 9044.76 9599.76 199.00 o 5 0 0 6129.27 6339.09 171.89 o 6 0 0 1057.28 1194.07 52.70 o 7 0 0 135.24 92.04 33.19 o 8 0 0 176.75 303.67 54.93 o 9 0 0 1166.68 1237.01 89.46 o 10 0 0 245.23 253.28 108.87 o 2 1 0 18844.87 20840.59 271.69 o 3 1 0 406.74 709.07 24.98 o 4 1 0 14844.57 15970.56 220.68 o 5 1 0 1946.27 1885.21 43.82 o 6 1 0 42.52 29.23 19.96 o 7 1 0 148.10 129.75 23.73 o 8 1 0 98.53 91.61 35.17 o 9 1 0 84.75 51.95 45.94 o 10 1 0 14.06 21.46 102.91 o 0 2 0 769.70 769.59 35.68 o 1 2 0 8134.33 8769.34 100.12 o 2 2 0 6451.46 7815.59 111.03 o 3 2 0 3413.22 4013.89 67.61 o 4 2 0 2118.24 2338.01 44.96 o 5 2 0 3817.93 3811.06 66.05 o 6 2 0 8494.03 8579.84 125.47 o 7 2 0 56.22 71.32 24.39 o 8 2 0 379.12 338.59 40.12 o 9 2 0 147.35 159.34 63.15 o 10 2 0 192.61 121.60 66.84 o 1 3 0 2215.48 2174.33 26.85 o 2 3 0 10411.70 10283.70 141.89 o 3 3 0 54.44 50.04 11.34 o 4 3 0 1995.13 2259.36 43.13 o 5 3 0 1318.68 1222.65 31.64 o 6 3 0 164.12 223.51 21.19 o 7 3 0 1091.98 1157.79 50.08 o 8 3 0 330.62 433.11 87.05 o 9 3 0 193.05 295.43 69.24 o 10 3 0 0.48 -117.69 157.23 o 0 4 0 1396.14 1552.85 29.84 o 1 4 0 22825.56 23932.77 220.48 o 2 4 0 149.42 99.30 8.43 o 3 4 0 51.96 89.52 13.83 o 4 4 0 2314.24 2442.35 50.91 o 5 4 0 1853.27 1993.71 43.81 o 6 4 0 181.90 228.57 36.52 o 7 4 0 2.50 19.02 33.55 o 8 4 0 69.28 93.06 47.77 o 9 4 0 286.87 419.13 72.61 o 1 5 0 639.10 634.92 13.44 o 2 5 0 9075.75 9987.62 113.37 o 3 5 0 7579.71 7639.40 83.57 o 4 5 0 660.57 696.01 22.26 o 5 5 0 774.69 779.38 41.59 o 6 5 0 1397.55 1424.19 70.89 o 7 5 0 221.25 145.51 48.58 o 8 5 0 2023.00 2264.94 151.92 o 9 5 0 221.40 236.62 144.47 o 0 6 0 130.25 111.76 11.28 o 1 6 0 2169.62 2245.88 28.01 o 2 6 0 5.10 0.44 7.06 o 3 6 0 1067.98 1017.24 26.40 o 4 6 0 50.90 65.70 16.95 o 5 6 0 103.33 117.89 23.72 o 6 6 0 5.94 12.66 48.47 o 7 6 0 631.59 557.08 62.49 o 8 6 0 35.30 18.81 53.22 o 9 6 0 0.21 -61.66 62.01 o 1 7 0 150.87 117.43 8.90 o 2 7 0 3914.74 4092.08 42.86 o 3 7 0 12297.43 12045.42 280.97 o 4 7 0 1601.63 1489.69 41.12 o 5 7 0 944.79 957.01 71.49 o 6 7 0 2098.83 2294.75 137.49 o 7 7 0 1163.12 1056.66 92.36 o 8 7 0 1536.61 1517.95 96.00 o 9 7 0 212.93 244.34 87.77 o 0 8 0 18.47 6.84 11.15 o 1 8 0 3102.85 2926.92 32.76 o 2 8 0 32.20 48.27 11.58 o 3 8 0 611.18 633.78 28.39 o 4 8 0 2656.88 2416.59 65.64 o 5 8 0 578.17 555.49 53.41 o 6 8 0 118.27 45.87 41.32 o 7 8 0 16.83 18.65 58.97 o 8 8 0 236.65 217.45 63.62 o 9 8 0 1.64 -33.99 73.81 o 1 9 0 6357.41 6460.07 61.04 o 2 9 0 3064.52 2951.07 38.65 o 3 9 0 4015.20 3866.50 72.36 o 4 9 0 702.28 604.20 52.63 o 5 9 0 563.60 647.69 57.85 o 6 9 0 8.18 44.16 41.98 o 7 9 0 2226.19 2468.64 118.00 o 8 9 0 53.25 72.64 59.87 o 9 9 0 706.52 749.59 121.87 o 0 10 0 777.65 726.57 29.34 o 1 10 0 1150.49 1079.45 22.87 o 2 10 0 750.43 740.00 19.92 o 3 10 0 143.03 157.25 35.27 o 4 10 0 473.13 587.76 53.88 o 5 10 0 3195.58 3379.62 118.35 o 6 10 0 330.34 315.95 55.58 o 7 10 0 191.56 184.66 58.98 o 8 10 0 4.23 -88.90 52.06 o 1 11 0 119.69 103.39 12.28 o 2 11 0 822.72 878.91 22.94 o 3 11 0 1281.80 1265.79 42.71 o 4 11 0 406.70 398.40 52.97 o 5 11 0 0.53 44.43 41.09 o 6 11 0 3.30 6.54 45.23 o 7 11 0 228.15 186.32 62.96 o 8 11 0 218.82 162.05 96.29 o 0 12 0 7846.75 7190.99 170.50 o 1 12 0 3019.39 2951.35 48.02 o 2 12 0 859.47 1045.40 31.02 o 3 12 0 755.28 855.01 34.70 o 4 12 0 459.33 472.40 54.70 o 5 12 0 3362.29 3221.12 335.14 o 6 12 0 199.52 189.38 56.86 o 7 12 0 219.73 409.08 68.84 o 8 12 0 22.48 41.51 61.97 o 1 13 0 266.77 319.75 29.64 o 2 13 0 443.62 356.74 22.54 o 3 13 0 173.58 163.18 25.35 o 4 13 0 42.30 59.18 67.26 o 5 13 0 543.89 614.41 67.05 o 6 13 0 126.31 226.18 81.09 o 7 13 0 127.08 160.50 62.57 o 8 13 0 383.10 388.82 103.75 o 0 14 0 49.12 109.04 24.19 o 1 14 0 2610.76 2697.63 67.93 o 2 14 0 138.75 123.37 26.70 o 3 14 0 73.56 65.96 25.24 o 4 14 0 1545.73 1584.11 157.64 o 5 14 0 1088.03 1093.58 82.93 o 6 14 0 969.87 883.82 83.31 o 7 14 0 246.65 279.11 123.84 o 1 15 0 177.63 125.19 32.02 o 2 15 0 1171.05 1079.31 59.55 o 3 15 0 708.77 648.94 71.37 o 4 15 0 152.53 196.95 54.72 o 5 15 0 67.40 111.54 54.94 o 6 15 0 141.90 79.13 59.80 o 7 15 0 12.85 22.51 63.34 o 0 16 0 2145.57 1748.28 137.25 o 1 16 0 2248.58 2333.64 100.45 o 2 16 0 2.88 3.16 41.40 o 3 16 0 1.52 17.26 102.49 o 4 16 0 1298.53 1299.37 90.49 o 5 16 0 414.68 377.93 70.67 o 6 16 0 158.60 129.01 64.33 o 1 17 0 745.09 907.77 60.21 o 2 17 0 238.24 187.12 53.26 o 3 17 0 2005.10 2109.65 108.00 o 4 17 0 7.15 16.15 56.15 o 5 17 0 130.34 134.08 107.08 o 6 17 0 330.22 428.46 78.30 o 0 18 0 1064.44 1167.55 127.36 o 1 18 0 8.97 -89.77 51.96 o 2 18 0 964.95 1111.01 84.21 o 3 18 0 328.24 465.16 68.00 o 4 18 0 237.33 342.05 104.34 o 5 18 0 139.16 174.82 68.65 o 1 19 0 491.76 388.49 94.03 o 2 19 0 1451.34 1543.52 107.38 o 3 19 0 254.96 294.44 67.96 o 4 19 0 564.40 572.12 80.39 o 0 20 0 674.78 531.84 116.15 o 1 20 0 77.08 132.20 68.10 o 2 20 0 232.27 340.45 96.47 o 3 20 0 78.95 159.31 101.48 o 1 21 0 448.78 821.44 104.76 o -10 1 1 25.50 47.34 97.19 o -9 1 1 331.03 263.35 84.30 o -8 1 1 1926.09 1970.64 59.69 o -7 1 1 572.71 626.90 41.95 o -6 1 1 335.35 380.15 33.02 o -5 1 1 1643.70 1891.22 49.10 o -4 1 1 2811.95 2915.18 57.56 o -3 1 1 15402.35 17373.57 233.63 o -2 1 1 12626.01 12320.37 192.35 o 0 1 1 365.35 -2.97 1.48 o 1 1 1 7026.50 8102.60 217.15 o 2 1 1 2805.84 2844.81 63.92 o 3 1 1 21205.37 22449.04 267.47 o 4 1 1 6199.14 6237.86 95.75 o 5 1 1 64.94 66.40 17.27 o 6 1 1 5988.86 6235.63 91.04 o 7 1 1 959.91 1022.55 42.24 o 8 1 1 2034.45 2021.71 74.11 o 9 1 1 184.13 147.07 40.27 o 10 1 1 45.67 9.33 61.69 o -10 2 1 223.91 191.83 70.49 o -9 2 1 33.33 51.50 65.11 o -8 2 1 495.77 489.83 47.49 o -7 2 1 23.97 40.44 23.98 o -6 2 1 3144.91 3057.42 61.99 o -5 2 1 1007.79 887.73 32.57 o -4 2 1 2394.91 2524.61 53.47 o -3 2 1 1976.36 1605.02 43.64 o -2 2 1 1432.65 1282.27 28.51 o -1 2 1 30108.24 32808.48 453.76 o 0 2 1 50.28 48.67 4.69 o 1 2 1 11711.52 12549.61 125.37 o 2 2 1 7587.80 7614.64 108.29 o 3 2 1 718.86 881.99 24.80 o 4 2 1 1578.51 1612.83 39.85 o 5 2 1 1401.88 1610.64 40.68 o 6 2 1 555.10 721.67 32.45 o 7 2 1 361.67 340.31 38.25 o 8 2 1 2.62 -26.89 31.06 o 9 2 1 6.20 -2.75 46.92 o 10 2 1 441.42 423.88 77.80 o -10 3 1 6.69 16.11 64.37 o -9 3 1 509.41 500.01 99.75 o -8 3 1 214.90 232.55 89.73 o -7 3 1 2696.58 2659.23 62.10 o -6 3 1 69.72 41.37 15.53 o -5 3 1 10.95 -8.48 7.85 o -4 3 1 6421.65 7356.38 91.92 o -3 3 1 3407.93 3716.71 56.51 o -2 3 1 2763.66 2487.78 65.77 o -1 3 1 5602.36 5630.51 58.28 o 0 3 1 281.29 303.82 10.01 o 1 3 1 1863.33 2190.26 22.43 o 2 3 1 8678.93 9408.01 105.54 o 3 3 1 2755.76 2820.18 62.40 o 4 3 1 1035.64 968.92 28.92 o 5 3 1 534.85 588.23 26.85 o 6 3 1 345.11 411.14 30.13 o 7 3 1 2695.26 2771.32 86.58 o 8 3 1 142.96 95.44 44.04 o 9 3 1 586.64 638.85 81.68 o 10 3 1 154.74 6.07 204.99 o -9 4 1 321.63 309.61 67.89 o -8 4 1 25.18 109.92 93.67 o -7 4 1 844.87 951.50 59.91 o -6 4 1 786.70 805.33 52.74 o -5 4 1 7637.14 7593.70 98.71 o -4 4 1 2312.20 2508.58 45.80 o -3 4 1 35.87 94.17 17.40 o -2 4 1 338.77 211.88 10.48 o -1 4 1 13930.74 14635.34 137.51 o 0 4 1 6077.00 6238.53 62.33 o 1 4 1 5305.57 5552.12 56.24 o 2 4 1 886.04 996.12 19.65 o 3 4 1 1619.23 1642.52 29.44 o 4 4 1 3309.26 3311.26 75.61 o 5 4 1 7456.99 7393.83 118.27 o 6 4 1 456.50 558.02 40.89 o 7 4 1 165.92 147.05 37.26 o 8 4 1 495.49 544.54 138.80 o 9 4 1 1042.41 1177.72 140.65 o -9 5 1 289.72 199.74 84.67 o -8 5 1 380.01 322.55 61.90 o -7 5 1 216.47 299.37 52.91 o -6 5 1 22.41 20.20 28.54 o -5 5 1 234.50 190.96 22.46 o -4 5 1 4602.46 4742.12 61.42 o -3 5 1 619.68 717.89 18.58 o -2 5 1 6373.02 6831.80 89.41 o -1 5 1 2429.62 2424.30 30.24 o 0 5 1 398.93 458.20 12.89 o 1 5 1 7.01 21.70 6.75 o 2 5 1 16490.30 17744.63 182.95 o 3 5 1 207.90 259.10 10.43 o 4 5 1 2239.42 2034.79 39.64 o 5 5 1 151.75 145.16 28.19 o 6 5 1 604.14 655.39 44.70 o 7 5 1 1347.39 1338.88 95.96 o 8 5 1 4.31 -13.83 64.51 o 9 5 1 98.48 192.32 68.94 o -9 6 1 406.38 425.24 95.99 o -8 6 1 31.48 72.35 141.13 o -7 6 1 530.92 534.86 61.47 o -6 6 1 835.98 855.62 65.76 o -5 6 1 5214.45 5125.54 92.37 o -4 6 1 648.28 621.41 21.41 o -3 6 1 10.06 22.36 10.69 o -2 6 1 11806.94 11976.74 115.76 o -1 6 1 1582.85 1711.63 22.33 o 0 6 1 19226.26 18982.27 167.90 o 1 6 1 1701.45 1657.59 23.26 o 2 6 1 1699.33 1853.93 29.56 o 3 6 1 9938.68 9431.74 122.13 o 4 6 1 1635.29 1569.26 31.60 o 5 6 1 278.55 344.34 34.27 o 6 6 1 966.43 943.54 43.02 o 7 6 1 1.57 25.87 51.28 o 8 6 1 157.34 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1 2727.36 2813.00 115.55 o 6 8 1 2232.77 2155.60 95.49 o 7 8 1 2.58 -38.80 44.31 o 8 8 1 17.78 -95.83 47.91 o 9 8 1 177.99 227.96 77.76 o -9 9 1 418.85 418.10 78.79 o -8 9 1 37.54 -49.52 54.24 o -7 9 1 568.72 623.54 75.30 o -6 9 1 16.19 11.29 68.81 o -5 9 1 460.57 451.51 82.28 o -4 9 1 156.17 107.82 37.36 o -3 9 1 145.08 113.59 26.97 o -2 9 1 3512.44 3608.48 42.20 o -1 9 1 40.54 64.03 10.52 o 0 9 1 23.41 65.00 9.68 o 1 9 1 30.58 61.94 8.84 o 2 9 1 4609.14 4450.80 56.83 o 3 9 1 35.11 -2.68 17.62 o 4 9 1 21.58 60.62 34.78 o 5 9 1 221.18 132.30 42.01 o 6 9 1 68.22 66.62 46.01 o 7 9 1 1420.27 1276.02 87.20 o 8 9 1 10.87 -66.24 51.60 o 9 9 1 17.85 40.19 81.57 o -8 10 1 50.67 68.79 59.89 o -7 10 1 182.28 188.99 59.21 o -6 10 1 1786.27 1634.42 151.68 o -5 10 1 288.68 260.92 49.60 o -4 10 1 1648.30 1698.24 80.66 o -3 10 1 553.99 558.02 37.56 o -2 10 1 37.86 44.56 10.04 o -1 10 1 5376.69 5194.36 58.10 o 0 10 1 4812.51 4696.68 57.34 o 1 10 1 2662.98 2780.50 40.48 o 2 10 1 8.13 -11.40 9.73 o 3 10 1 485.02 514.88 20.98 o 4 10 1 2210.86 1950.24 153.17 o 5 10 1 888.48 901.74 67.16 o 6 10 1 1052.40 1181.50 79.64 o 7 10 1 139.48 189.60 57.08 o 8 10 1 213.35 222.08 64.74 o -8 11 1 1507.09 1619.42 111.08 o -7 11 1 79.38 57.91 55.78 o -6 11 1 990.27 963.35 87.47 o -5 11 1 3.85 27.79 42.88 o -4 11 1 1251.17 1278.22 76.28 o -3 11 1 2076.08 2080.10 65.84 o -2 11 1 1262.36 1320.46 29.75 o -1 11 1 1160.37 1114.79 24.23 o 0 11 1 118.35 146.52 16.97 o 1 11 1 3834.87 3814.31 51.37 o 2 11 1 1451.38 1524.62 34.28 o 3 11 1 2933.35 2858.76 69.16 o 4 11 1 71.98 -6.88 35.24 o 5 11 1 135.00 240.07 49.91 o 6 11 1 1632.06 1684.13 92.88 o 7 11 1 55.55 124.81 56.17 o 8 11 1 1432.81 1424.48 103.61 o -8 12 1 8.09 -31.03 100.41 o -7 12 1 102.48 233.96 64.09 o -6 12 1 32.62 18.43 48.13 o -5 12 1 649.73 572.30 62.48 o -4 12 1 187.73 133.26 52.77 o -3 12 1 25.68 33.74 18.58 o -2 12 1 284.92 347.71 26.46 o -1 12 1 62.02 65.76 13.91 o 0 12 1 2443.09 2544.01 41.58 o 1 12 1 5.13 9.31 14.72 o 2 12 1 2.77 -25.73 12.86 o 3 12 1 121.23 161.22 21.74 o 4 12 1 84.17 95.59 42.12 o 5 12 1 875.20 774.70 68.85 o 6 12 1 524.30 542.55 68.72 o 7 12 1 6.57 115.73 59.49 o 8 12 1 48.92 38.59 61.27 o -8 13 1 1111.16 973.68 129.56 o -7 13 1 165.46 217.98 66.96 o -6 13 1 566.19 640.45 72.42 o -5 13 1 3.80 -5.99 46.11 o -4 13 1 3385.44 3434.46 123.64 o -3 13 1 2593.14 2498.24 67.20 o -2 13 1 2630.56 2396.23 48.10 o -1 13 1 71.55 79.95 15.20 o 0 13 1 156.79 132.92 17.50 o 1 13 1 949.64 1032.94 30.12 o 2 13 1 5327.04 5368.57 79.95 o 3 13 1 1040.06 961.76 55.17 o 4 13 1 70.79 59.40 44.24 o 5 13 1 1.88 -0.27 46.26 o 6 13 1 493.79 419.02 96.83 o 7 13 1 548.55 579.29 76.10 o 8 13 1 721.33 868.18 92.15 o -7 14 1 31.79 40.35 60.84 o -6 14 1 0.27 -6.32 52.95 o -5 14 1 1.11 58.61 51.62 o -4 14 1 619.93 605.98 66.92 o -3 14 1 913.03 847.36 42.30 o -2 14 1 533.94 525.55 38.80 o -1 14 1 174.32 230.40 45.41 o 0 14 1 386.04 363.44 22.34 o 1 14 1 274.31 388.96 29.96 o 2 14 1 173.82 227.27 29.45 o 3 14 1 389.73 395.66 65.23 o 4 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