#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219635.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_2219635_Fobs loop_ _publ_author_name 'Chanawanno, Kullapa' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; 2-[(E)-2-(4-Chlorophenyl)ethenyl]-1-methylpyridinium iodide monohydrate ; _journal_coeditor_code IS2329 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1882 _journal_page_last o1883 _journal_volume 64 _journal_year 2008 _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 95.147 _cell_angle_gamma 90.000 _cell_length_a 7.0876 _cell_length_b 9.8096 _cell_length_c 21.0940 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file is2329Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' catk1_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.55 _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 16111.52 17830.76 235.47 o 2 0 0 1528.84 1576.91 27.41 o 3 0 0 18549.06 18437.49 243.72 o 4 0 0 9070.00 8778.25 121.01 o 5 0 0 1547.68 1516.09 41.46 o 6 0 0 814.77 755.51 34.89 o 7 0 0 296.38 352.58 44.15 o 8 0 0 46.26 26.42 23.93 o 9 0 0 15.76 22.25 28.70 o 1 1 0 696.14 730.70 10.43 o 2 1 0 33514.76 36009.91 310.41 o 3 1 0 4020.35 4085.44 45.72 o 4 1 0 2863.49 2783.57 39.02 o 5 1 0 9645.72 9438.32 104.85 o 6 1 0 4915.98 5027.88 91.51 o 7 1 0 2650.00 2658.25 79.83 o 8 1 0 3667.29 3967.35 107.45 o 9 1 0 689.91 661.89 60.82 o 0 2 0 51160.57 53193.92 683.08 o 1 2 0 12106.86 13175.40 122.06 o 2 2 0 6658.85 6359.58 64.46 o 3 2 0 5717.51 5561.06 57.66 o 4 2 0 3863.59 4106.35 68.71 o 5 2 0 1172.27 1172.04 30.45 o 6 2 0 234.67 237.80 20.62 o 7 2 0 69.83 95.56 20.42 o 8 2 0 43.44 54.75 19.20 o 9 2 0 68.44 54.83 24.71 o 1 3 0 91.51 84.73 6.27 o 2 3 0 277.08 284.43 9.74 o 3 3 0 1881.96 1878.40 28.09 o 4 3 0 1614.33 1753.57 25.69 o 5 3 0 1352.21 1246.57 35.41 o 6 3 0 1523.60 1479.24 49.36 o 7 3 0 604.55 651.25 51.16 o 8 3 0 416.14 352.11 42.69 o 9 3 0 260.74 252.22 60.34 o 0 4 0 1580.00 1817.82 44.73 o 1 4 0 457.21 525.51 14.27 o 2 4 0 327.57 370.20 12.46 o 3 4 0 9.38 35.67 5.62 o 4 4 0 91.92 120.81 9.84 o 5 4 0 16.29 61.72 13.73 o 6 4 0 16.48 48.57 21.79 o 7 4 0 0.67 31.20 14.43 o 8 4 0 112.85 146.94 43.61 o 9 4 0 9.77 3.08 39.43 o 1 5 0 1064.21 1120.64 24.92 o 2 5 0 1198.87 1180.93 23.75 o 3 5 0 98.20 122.17 10.77 o 4 5 0 280.66 353.09 19.62 o 5 5 0 1338.59 1372.79 48.73 o 6 5 0 366.01 407.02 36.50 o 7 5 0 89.19 95.96 21.30 o 8 5 0 45.80 73.68 21.61 o 9 5 0 9.71 -28.57 42.38 o 0 6 0 8836.84 8455.84 162.98 o 1 6 0 2850.37 3014.48 52.62 o 2 6 0 5193.58 5246.37 77.47 o 3 6 0 3356.67 3332.70 59.75 o 4 6 0 795.77 873.99 43.13 o 5 6 0 668.36 694.63 59.12 o 6 6 0 259.49 272.01 38.55 o 7 6 0 173.77 144.01 26.65 o 8 6 0 0.33 18.98 32.00 o 1 7 0 0.65 10.81 8.00 o 2 7 0 2791.42 2652.52 59.36 o 3 7 0 1617.27 1623.57 72.63 o 4 7 0 2017.57 1941.87 82.21 o 5 7 0 3838.30 3890.60 109.88 o 6 7 0 2323.70 2409.85 89.01 o 7 7 0 1234.21 1148.39 63.03 o 8 7 0 1133.35 1344.36 138.88 o 0 8 0 9161.55 9512.76 221.01 o 1 8 0 6616.37 5846.52 227.62 o 2 8 0 6849.48 6878.55 133.52 o 3 8 0 3944.59 3824.42 125.57 o 4 8 0 1564.12 1557.32 78.04 o 5 8 0 992.32 1009.99 59.09 o 6 8 0 142.71 98.56 25.26 o 7 8 0 7.69 42.22 34.30 o 8 8 0 4.05 20.16 36.96 o 1 9 0 536.57 524.98 49.93 o 2 9 0 1049.57 1072.03 54.46 o 3 9 0 1234.78 1132.41 69.66 o 4 9 0 2435.32 2296.15 86.44 o 5 9 0 2231.85 2234.32 97.83 o 6 9 0 1709.41 1658.56 79.45 o 7 9 0 1510.35 1424.31 118.30 o 0 10 0 2731.48 2750.52 174.89 o 1 10 0 3065.99 3343.64 189.71 o 2 10 0 2339.98 2308.99 103.15 o 3 10 0 1456.12 1480.79 115.10 o 4 10 0 940.88 970.29 63.09 o 5 10 0 172.03 148.40 30.81 o 6 10 0 1.81 4.98 30.17 o 1 11 0 130.10 95.50 88.85 o 2 11 0 37.55 0.94 24.55 o 3 11 0 372.60 329.49 59.90 o 4 11 0 838.69 887.15 89.83 o 5 11 0 372.34 387.99 56.37 o 0 12 0 19.29 91.34 49.62 o 1 12 0 179.46 208.96 69.47 o 2 12 0 102.02 108.77 57.81 o 3 12 0 22.60 32.99 46.67 o 4 12 0 48.06 55.12 48.95 o 1 13 0 338.69 331.01 90.53 o 2 13 0 78.53 120.04 64.38 o 3 13 0 28.54 42.11 51.37 o -9 1 1 53.66 65.71 20.07 o -8 1 1 31.63 57.69 18.34 o -7 1 1 295.77 358.82 33.35 o -6 1 1 840.06 846.52 26.27 o -5 1 1 345.25 378.63 14.41 o -4 1 1 2104.00 2279.53 33.50 o -3 1 1 3678.61 3778.19 49.93 o -2 1 1 16373.50 17168.12 158.98 o -1 1 1 2433.64 2677.16 25.84 o 0 1 1 35.49 41.12 2.70 o 1 1 1 278.43 296.41 7.21 o 2 1 1 1320.32 1218.58 20.30 o 3 1 1 35.41 44.94 5.10 o 4 1 1 8.25 65.11 7.01 o 5 1 1 4.11 37.44 6.89 o 6 1 1 129.56 173.53 20.29 o 7 1 1 185.77 214.99 27.39 o 8 1 1 544.78 533.09 55.93 o 9 1 1 287.52 319.03 63.88 o -9 2 1 565.59 652.11 59.78 o -8 2 1 832.96 874.33 47.66 o -7 2 1 278.28 295.59 25.74 o -6 2 1 992.14 1079.08 33.47 o -5 2 1 643.45 655.00 19.94 o -4 2 1 867.15 1115.73 22.00 o -3 2 1 60.30 87.92 7.39 o -2 2 1 10076.49 10261.94 96.83 o -1 2 1 3942.90 4384.57 44.04 o 0 2 1 6832.96 7666.24 71.41 o 1 2 1 19139.50 20233.48 168.24 o 2 2 1 12278.33 12344.50 123.56 o 3 2 1 2044.48 2158.99 33.12 o 4 2 1 9843.47 9445.26 101.47 o 5 2 1 2940.74 3140.06 50.55 o 6 2 1 2109.01 2148.71 55.52 o 7 2 1 1805.78 1725.53 69.45 o 8 2 1 416.98 430.52 38.71 o 9 2 1 9.26 35.19 36.86 o -9 3 1 335.71 373.77 68.45 o -8 3 1 308.14 292.03 31.57 o -7 3 1 1555.23 1618.47 79.90 o -6 3 1 4369.68 4108.84 88.81 o -5 3 1 2265.46 2369.45 42.80 o -4 3 1 20467.60 20287.03 199.71 o -3 3 1 17084.32 17860.75 175.71 o -2 3 1 6825.16 7021.09 70.49 o -1 3 1 17758.84 18893.43 166.68 o 0 3 1 28671.65 29788.82 257.06 o 1 3 1 414.27 471.78 11.62 o 2 3 1 4774.77 4747.10 51.30 o 3 3 1 1.15 12.80 5.05 o 4 3 1 444.49 488.20 19.11 o 5 3 1 26.94 72.02 13.03 o 6 3 1 1918.72 1841.79 56.61 o 7 3 1 1521.31 1570.95 55.59 o 8 3 1 663.20 691.61 47.96 o 9 3 1 1186.82 1440.08 116.54 o -9 4 1 1030.01 822.15 135.06 o -8 4 1 2463.36 2485.97 95.14 o -7 4 1 834.68 883.42 42.66 o -6 4 1 2782.98 2723.83 71.16 o -5 4 1 788.47 877.21 36.55 o -4 4 1 192.94 166.75 12.48 o -3 4 1 242.58 238.92 12.44 o -2 4 1 4448.52 4406.21 51.68 o -1 4 1 11787.97 12180.81 115.85 o 0 4 1 1652.17 1599.33 38.90 o 1 4 1 14555.39 15432.24 143.24 o 2 4 1 34677.91 35421.77 321.15 o 3 4 1 8814.69 9072.32 97.11 o 4 4 1 14232.54 13764.53 158.35 o 5 4 1 5513.24 5428.60 107.46 o 6 4 1 2547.93 2333.80 66.94 o 7 4 1 2253.12 2134.51 75.40 o 8 4 1 594.91 620.33 46.76 o 9 4 1 135.81 67.06 59.41 o -9 5 1 52.53 59.95 62.50 o -8 5 1 596.03 613.44 71.12 o -7 5 1 1346.18 1398.21 87.31 o -6 5 1 3146.79 3086.43 82.48 o -5 5 1 4615.60 4570.63 97.37 o -4 5 1 14876.91 14290.00 222.79 o -3 5 1 10222.48 10401.91 117.37 o -2 5 1 3801.57 3732.47 50.18 o -1 5 1 12432.78 12394.88 135.02 o 0 5 1 17335.77 17853.18 194.35 o 1 5 1 3285.15 3323.37 55.08 o 2 5 1 3292.81 3183.34 46.12 o 3 5 1 0.24 11.67 5.34 o 4 5 1 267.88 308.93 24.92 o 5 5 1 407.63 554.91 33.66 o 6 5 1 2914.27 2945.57 79.48 o 7 5 1 745.97 671.11 42.28 o 8 5 1 295.64 263.71 34.57 o 9 5 1 1498.30 1788.61 193.67 o -8 6 1 948.17 943.13 95.20 o -7 6 1 733.55 689.69 48.91 o -6 6 1 914.73 883.07 54.26 o -5 6 1 698.46 694.40 53.68 o -4 6 1 0.51 11.99 10.42 o -3 6 1 539.90 557.52 22.72 o -2 6 1 862.56 880.95 22.79 o -1 6 1 1004.37 1096.62 34.05 o 0 6 1 2249.72 2105.38 42.70 o 1 6 1 7019.44 6970.57 94.73 o 2 6 1 9812.36 9774.97 118.86 o 3 6 1 6094.56 5799.19 109.05 o 4 6 1 4573.93 4237.60 94.05 o 5 6 1 2986.56 2856.91 77.50 o 6 6 1 2105.03 2093.82 77.01 o 7 6 1 383.58 338.45 37.90 o 8 6 1 5.18 27.24 33.03 o -8 7 1 142.62 148.98 50.17 o -7 7 1 150.00 122.31 25.67 o -6 7 1 326.94 349.26 47.93 o -5 7 1 1933.69 1886.99 75.15 o -4 7 1 1397.28 1490.65 70.59 o -3 7 1 1468.40 1489.03 53.08 o -2 7 1 2366.30 2210.36 55.42 o -1 7 1 1198.09 1197.87 45.30 o 0 7 1 1280.14 1242.79 38.94 o 1 7 1 2220.31 2254.61 53.13 o 2 7 1 75.03 67.88 11.42 o 3 7 1 2.16 37.66 13.71 o 4 7 1 0.37 28.13 15.29 o 5 7 1 435.89 367.12 36.74 o 6 7 1 514.04 428.12 56.08 o 7 7 1 283.40 258.85 35.29 o 8 7 1 279.39 269.22 60.47 o -8 8 1 20.25 14.82 38.48 o -7 8 1 190.67 154.85 49.79 o -6 8 1 1.58 15.00 16.49 o -5 8 1 55.48 42.56 18.34 o -4 8 1 153.83 191.65 59.94 o -3 8 1 323.79 362.27 42.50 o -2 8 1 4.06 26.13 11.38 o -1 8 1 49.33 30.33 11.25 o 0 8 1 511.22 497.62 30.98 o 1 8 1 21.27 31.17 11.78 o 2 8 1 31.90 50.27 14.31 o 3 8 1 889.61 770.01 57.32 o 4 8 1 4.80 17.86 15.19 o 5 8 1 99.69 61.57 20.09 o 6 8 1 61.92 22.57 18.49 o 7 8 1 32.41 84.55 39.89 o 8 8 1 3.08 -7.41 33.13 o -7 9 1 102.81 109.91 44.30 o -6 9 1 168.92 134.65 29.70 o -5 9 1 4.53 20.85 18.01 o -4 9 1 549.67 512.26 53.07 o -3 9 1 244.08 288.23 65.63 o -2 9 1 14.41 16.42 14.54 o -1 9 1 1255.52 1201.70 71.32 o 0 9 1 175.75 246.84 30.13 o 1 9 1 326.58 301.94 33.10 o 2 9 1 550.35 661.53 45.51 o 3 9 1 34.46 43.85 21.54 o 4 9 1 11.07 25.63 18.32 o 5 9 1 112.32 89.15 24.31 o 6 9 1 113.82 95.96 26.62 o 7 9 1 18.88 2.27 32.40 o -6 10 1 179.30 190.08 53.83 o -5 10 1 1.45 14.64 19.41 o -4 10 1 90.17 87.90 28.78 o -3 10 1 581.69 492.20 87.95 o -2 10 1 201.55 247.68 41.20 o -1 10 1 2968.66 2810.56 134.52 o 0 10 1 235.33 300.99 47.93 o 1 10 1 408.67 539.75 50.77 o 2 10 1 1687.10 1783.73 108.96 o 3 10 1 626.10 613.89 49.97 o 4 10 1 1354.42 1418.06 72.23 o 5 10 1 639.67 596.76 53.20 o 6 10 1 273.68 127.82 66.12 o -6 11 1 836.01 784.19 95.48 o -5 11 1 746.20 652.94 69.07 o -4 11 1 1549.53 1721.78 94.52 o -3 11 1 1563.27 1622.77 141.50 o -2 11 1 1435.31 1373.16 101.63 o 0 11 1 1151.31 1348.78 89.34 o 1 11 1 101.31 137.55 37.11 o 2 11 1 547.82 542.65 74.85 o 3 11 1 127.21 137.43 63.17 o 4 11 1 15.60 18.80 24.05 o 5 11 1 30.01 29.84 28.43 o -4 12 1 28.98 95.49 59.55 o -3 12 1 11.96 42.12 33.99 o -2 12 1 302.87 209.76 70.01 o -1 12 1 576.65 491.95 99.78 o 0 12 1 1109.07 1134.10 107.03 o 1 12 1 1645.66 1692.85 157.05 o 2 12 1 1644.85 1868.01 169.79 o 3 12 1 1963.70 2105.67 188.30 o 4 12 1 1702.09 1663.57 131.11 o -3 13 1 935.49 950.23 146.46 o -2 13 1 1366.43 1436.42 165.10 o -1 13 1 1128.45 1462.30 163.22 o 0 13 1 986.63 1030.22 95.91 o 1 13 1 708.89 589.19 113.46 o 2 13 1 66.28 110.65 63.30 o 3 13 1 15.43 20.52 49.09 o -9 0 2 899.15 892.23 62.19 o -8 0 2 2769.46 2968.33 116.65 o -7 0 2 5781.01 5763.81 174.09 o -6 0 2 2027.71 2174.31 52.63 o -5 0 2 6030.04 6107.75 101.03 o -4 0 2 54691.93 55835.34 704.15 o -3 0 2 3941.19 4238.78 67.27 o -2 0 2 4494.11 4845.93 111.05 o -1 0 2 874.72 1181.72 50.56 o 0 0 2 189.20 107.86 22.50 o 1 0 2 286.30 261.06 9.14 o 2 0 2 2268.32 2024.20 35.95 o 3 0 2 13866.84 14015.14 179.66 o 4 0 2 3812.11 4515.72 81.02 o 5 0 2 5963.99 5906.01 104.72 o 6 0 2 15345.00 15111.24 520.18 o 7 0 2 2961.20 2940.29 126.37 o 8 0 2 1830.28 1803.06 101.57 o 9 0 2 1103.17 1168.18 150.48 o -9 1 2 489.36 535.36 36.30 o -8 1 2 25.22 12.88 14.23 o -7 1 2 1.73 15.46 12.04 o -6 1 2 126.79 143.69 12.25 o -5 1 2 3023.21 2915.61 41.98 o -4 1 2 590.53 591.16 17.18 o -3 1 2 9296.40 9199.69 109.23 o -2 1 2 122881.90 127288.30 1206.01 o -1 1 2 11118.29 12861.49 135.58 o 0 1 2 1187.52 1301.87 16.73 o 1 1 2 31949.68 34907.82 270.75 o 2 1 2 29795.94 30832.30 264.33 o 3 1 2 9501.98 9569.09 90.97 o 4 1 2 8569.25 8139.17 92.06 o 5 1 2 221.81 232.85 12.50 o 6 1 2 1205.20 1090.35 41.56 o 7 1 2 58.93 75.38 19.74 o 8 1 2 929.28 1055.22 56.34 o 9 1 2 315.74 392.46 70.36 o -9 2 2 496.24 502.15 42.20 o -8 2 2 1658.33 1715.05 62.58 o -7 2 2 2295.12 2290.24 62.45 o -6 2 2 1710.30 1668.61 41.25 o -5 2 2 4625.45 4721.68 60.47 o -4 2 2 9044.13 9373.38 99.08 o -3 2 2 1253.67 1385.93 25.69 o -2 2 2 6974.17 6822.42 67.94 o -1 2 2 1065.14 1159.05 18.32 o 0 2 2 2717.11 2767.05 40.47 o 1 2 2 181.45 221.16 7.37 o 2 2 2 1452.92 1750.82 26.54 o 3 2 2 6314.21 6133.86 72.44 o 4 2 2 3313.90 3373.84 53.05 o 5 2 2 3429.82 3443.79 60.47 o 6 2 2 4537.99 4463.14 88.08 o 7 2 2 1646.22 1657.35 81.51 o 8 2 2 1487.46 1447.67 66.68 o 9 2 2 495.87 559.80 80.26 o -9 3 2 91.78 95.77 29.37 o -8 3 2 29.45 48.71 17.37 o -7 3 2 5.50 37.15 13.02 o -6 3 2 325.54 372.02 25.80 o -5 3 2 235.96 266.19 14.76 o -4 3 2 39.32 96.31 9.36 o -3 3 2 1869.28 1845.58 32.08 o -2 3 2 3618.55 3677.47 42.33 o -1 3 2 5791.02 6240.20 68.75 o 0 3 2 9916.04 9865.95 93.99 o 1 3 2 2829.00 2838.93 35.64 o 2 3 2 3939.17 3832.13 68.24 o 3 3 2 2280.02 2301.85 43.86 o 4 3 2 384.45 419.39 23.44 o 5 3 2 245.17 281.51 24.67 o 6 3 2 66.15 86.60 18.03 o 7 3 2 8.67 34.05 14.38 o 8 3 2 13.74 37.38 19.42 o 9 3 2 74.88 15.43 35.79 o -9 4 2 31.07 26.96 46.00 o -8 4 2 18.23 32.11 16.70 o -7 4 2 0.62 10.28 10.75 o -6 4 2 27.52 30.79 12.21 o -5 4 2 209.31 211.66 20.70 o -4 4 2 130.66 106.13 9.49 o -3 4 2 6.41 26.91 5.36 o -2 4 2 333.99 387.79 24.51 o -1 4 2 943.03 939.63 23.39 o 0 4 2 44.24 47.90 7.61 o 1 4 2 953.73 962.48 20.87 o 2 4 2 68.27 99.58 8.71 o 3 4 2 11.18 31.80 7.14 o 4 4 2 379.75 399.95 20.84 o 5 4 2 3.50 7.63 10.50 o 6 4 2 3.19 10.36 10.87 o 7 4 2 420.43 420.13 34.44 o 8 4 2 162.74 145.26 27.38 o 9 4 2 66.03 109.84 69.88 o -9 5 2 69.86 92.81 66.93 o -8 5 2 9.46 58.05 20.45 o -7 5 2 20.77 40.68 21.74 o -6 5 2 22.50 35.81 22.34 o -5 5 2 122.96 199.41 39.22 o -4 5 2 149.44 271.65 28.09 o -3 5 2 1736.52 1883.37 33.62 o -2 5 2 4200.89 4090.12 51.78 o -1 5 2 241.57 270.25 16.30 o 0 5 2 2367.94 2856.93 65.01 o 1 5 2 3879.23 3970.50 56.17 o 2 5 2 389.27 437.11 16.07 o 3 5 2 471.03 538.22 37.43 o 4 5 2 540.09 554.58 48.67 o 5 5 2 20.77 77.04 19.87 o 6 5 2 1080.34 1046.07 47.62 o 7 5 2 80.09 97.39 21.36 o 8 5 2 230.51 210.55 36.43 o 9 5 2 1.00 -35.01 50.70 o -8 6 2 748.85 700.92 84.06 o -7 6 2 1410.97 1492.53 65.49 o -6 6 2 1051.70 1051.96 83.86 o -5 6 2 1158.71 1153.72 59.54 o -4 6 2 2517.59 2404.58 86.16 o -3 6 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