#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203830.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_2203830_Fobs loop_ _publ_author_name 'Tan, Xuejie' 'Sun, Sixiu' 'Yu, Wentao' 'Xing, Dianxiang' 'Wang, Yonggang' 'Qi, Chenggang' _publ_section_title ; trans-4-[p-(N,N-Diethylamino)styryl]-N-methylpyridinium triiodide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1054 _journal_page_last o1056 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.457 _cell_angle_gamma 90.000 _cell_length_a 8.8560 _cell_length_b 17.4364 _cell_length_c 14.4631 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file wn6253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0370 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 663.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 13492.65 14234.42 114.05 o 4 0 0 62442.88 61534.64 338.99 o 6 0 0 1606.30 1441.50 82.37 o 8 0 0 723.16 795.20 114.05 o 10 0 0 38.63 41.19 57.03 o 1 1 0 6810.38 7055.91 62.19 o 2 1 0 8695.92 8945.64 66.06 o 3 1 0 1133.64 1106.27 49.11 o 4 1 0 12814.19 12821.59 114.18 o 5 1 0 1728.41 1520.94 51.52 o 6 1 0 61.50 -0.86 50.69 o 7 1 0 478.22 454.26 57.99 o 8 1 0 2600.26 2733.46 129.89 o 9 1 0 150.48 133.97 62.61 o 10 1 0 3.36 -34.85 45.62 o 0 2 0 32566.98 31576.78 117.22 o 1 2 0 12.71 24.99 9.90 o 2 2 0 315.85 253.45 28.51 o 3 2 0 18484.27 18790.20 164.74 o 4 2 0 13435.72 13363.18 164.74 o 5 2 0 96.08 38.02 63.36 o 6 2 0 559.35 484.72 57.03 o 7 2 0 3007.13 3215.65 126.73 o 8 2 0 23.11 120.39 66.53 o 9 2 0 116.97 196.42 76.04 o 10 2 0 24.26 -9.50 69.70 o 1 3 0 9859.42 9462.67 62.61 o 2 3 0 10061.94 10777.99 107.72 o 3 3 0 6371.43 6047.97 98.21 o 4 3 0 30971.69 31079.38 247.11 o 5 3 0 22.14 76.04 34.85 o 6 3 0 501.01 617.79 82.37 o 7 3 0 417.68 367.50 69.70 o 8 3 0 7719.37 7958.35 215.43 o 9 3 0 89.15 -69.70 76.04 o 10 3 0 3.42 110.88 66.53 o 0 4 0 100545.18 95664.94 291.47 o 1 4 0 25927.52 26644.82 126.73 o 2 4 0 280.50 354.83 31.68 o 3 4 0 9587.30 9827.55 129.89 o 4 4 0 12299.69 12548.97 164.74 o 5 4 0 553.88 563.93 60.19 o 6 4 0 256.57 370.67 76.04 o 7 4 0 696.08 684.32 79.20 o 8 4 0 60.27 9.50 60.19 o 9 4 0 16.45 19.01 76.04 o 1 5 0 26128.41 25729.71 285.13 o 2 5 0 1004.06 925.09 44.35 o 3 5 0 6833.83 6196.87 107.72 o 4 5 0 2931.87 2908.35 88.71 o 5 5 0 3515.76 3443.76 107.72 o 6 5 0 3.20 76.04 53.86 o 7 5 0 25.73 9.50 69.70 o 8 5 0 344.93 377.01 79.20 o 9 5 0 18.88 0.00 66.53 o 0 6 0 108840.72 99260.77 367.50 o 1 6 0 20787.83 20520.47 122.97 o 2 6 0 968.71 975.78 50.69 o 3 6 0 477.53 522.74 44.35 o 4 6 0 23021.59 22886.59 231.27 o 5 6 0 8239.48 7942.51 161.57 o 6 6 0 78.87 44.35 47.52 o 7 6 0 1045.26 953.61 88.71 o 8 6 0 29.57 -3.17 53.86 o 9 6 0 239.04 364.34 98.21 o 1 7 0 36.41 55.97 23.76 o 2 7 0 3.15 6.34 25.35 o 3 7 0 3260.78 3025.57 88.71 o 4 7 0 5944.45 5895.90 129.89 o 5 7 0 1865.70 1875.53 91.88 o 6 7 0 18.64 66.53 47.52 o 7 7 0 789.61 792.03 91.88 o 8 7 0 1046.70 1054.99 98.21 o 9 7 0 279.95 262.96 76.04 o 0 8 0 2679.86 2889.34 82.37 o 1 8 0 314.27 240.31 26.88 o 2 8 0 1235.87 1457.34 66.53 o 3 8 0 9726.06 9916.26 155.24 o 4 8 0 557.15 487.89 53.86 o 5 8 0 1116.96 1039.15 79.20 o 6 8 0 49.45 53.86 50.69 o 7 8 0 1534.30 1745.64 107.72 o 8 8 0 89.18 142.57 72.87 o 9 8 0 173.51 243.95 82.37 o 1 9 0 19473.92 19064.32 484.72 o 2 9 0 6271.72 6380.62 126.73 o 3 9 0 13084.01 12944.99 186.92 o 4 9 0 3549.62 3605.34 117.22 o 5 9 0 49.60 6.34 41.19 o 6 9 0 459.17 608.28 69.70 o 7 9 0 761.18 855.40 117.22 o 8 9 0 585.55 497.40 126.73 o 9 9 0 145.55 120.39 79.20 o 0 10 0 14149.45 14465.69 193.26 o 1 10 0 14254.75 13525.77 133.17 o 2 10 0 3.40 34.85 34.85 o 3 10 0 8003.67 7974.19 158.41 o 4 10 0 2874.06 2917.85 107.72 o 5 10 0 2671.33 2458.47 107.72 o 6 10 0 293.31 177.42 60.19 o 7 10 0 95.23 82.37 66.53 o 8 10 0 54.60 19.01 66.53 o 1 11 0 8382.47 8869.29 116.43 o 2 11 0 480.37 446.71 79.20 o 3 11 0 1977.49 2179.68 98.21 o 4 11 0 326.59 323.15 57.03 o 5 11 0 1732.29 1660.10 101.38 o 6 11 0 16.93 -53.86 53.86 o 7 11 0 9.37 6.34 63.36 o 8 11 0 59.27 199.59 72.87 o 0 12 0 1077.23 1283.09 82.37 o 1 12 0 5745.57 5783.65 106.13 o 2 12 0 1282.88 1222.90 85.54 o 3 12 0 317.59 316.81 63.36 o 4 12 0 897.10 906.09 79.20 o 5 12 0 2374.17 2404.61 117.22 o 6 12 0 1080.74 1210.23 107.72 o 7 12 0 538.87 579.77 88.71 o 8 12 0 34.53 50.69 69.70 o 1 13 0 219.64 215.80 44.35 o 2 13 0 2553.10 2620.05 110.88 o 3 13 0 1369.70 1508.03 98.21 o 4 13 0 1096.51 1127.86 104.55 o 5 13 0 897.53 779.36 101.38 o 6 13 0 203.73 259.79 79.20 o 7 13 0 354.49 326.32 85.54 o 0 14 0 2695.21 2857.66 129.89 o 1 14 0 692.71 603.11 56.21 o 2 14 0 116.56 161.57 60.19 o 3 14 0 2666.76 2873.50 123.56 o 4 14 0 179.36 133.06 53.86 o 5 14 0 78.07 136.23 69.70 o 6 14 0 72.91 174.25 76.04 o 7 14 0 420.23 446.71 95.04 o 1 15 0 1795.44 1881.64 75.02 o 2 15 0 5398.25 5395.33 164.74 o 3 15 0 2025.66 2046.61 117.22 o 4 15 0 0.43 -28.51 72.87 o 5 15 0 183.47 76.04 72.87 o 6 15 0 307.51 338.99 76.04 o 7 15 0 28.79 0.00 72.87 o 0 16 0 114.39 161.57 63.36 o 1 16 0 1463.98 1307.15 70.54 o 2 16 0 114.02 -44.35 88.71 o 3 16 0 557.41 503.73 82.37 o 4 16 0 170.29 218.60 66.53 o 5 16 0 376.07 237.61 101.38 o 6 16 0 285.85 310.48 91.88 o 1 17 0 1141.00 1151.35 82.37 o 2 17 0 41.49 180.58 69.70 o 3 17 0 20.80 -25.35 85.54 o 4 17 0 346.99 443.54 95.04 o 5 17 0 492.41 586.10 91.88 o 0 18 0 4.86 0.00 76.04 o 1 18 0 66.10 24.01 48.60 o 2 18 0 111.23 228.11 88.71 o 3 18 0 170.70 275.63 76.04 o 4 18 0 0.06 47.52 69.70 o 5 18 0 89.74 85.54 82.37 o 1 19 0 27.26 -6.34 53.76 o 2 19 0 1364.20 1153.20 117.22 o 3 19 0 139.13 120.39 69.70 o 4 19 0 73.02 72.87 63.36 o 0 20 0 166.29 221.77 79.20 o 1 20 0 529.63 448.10 83.45 o 2 20 0 2.54 -47.52 79.20 o -9 0 1 30.30 69.70 50.69 o -7 0 1 10807.16 11044.11 212.26 o -5 0 1 635.88 643.13 53.86 o -3 0 1 35187.73 35134.59 212.26 o -1 0 1 6750.56 6739.05 53.86 o 1 0 1 3003.96 3408.98 33.60 o 3 0 1 111.34 639.96 41.19 o 5 0 1 14078.47 13664.16 196.42 o 7 0 1 34.69 63.36 50.69 o 9 0 1 1031.63 994.79 133.06 o -10 1 1 3.58 17.93 45.88 o -9 1 1 0.12 10.07 43.64 o -8 1 1 507.48 518.97 55.87 o -7 1 1 464.68 527.89 153.65 o -6 1 1 712.52 687.33 66.53 o -5 1 1 295.03 355.08 32.43 o -4 1 1 1093.88 1113.20 55.44 o -3 1 1 19194.57 19046.34 110.87 o -2 1 1 943.11 1032.81 26.88 o -1 1 1 753.00 685.21 11.09 o 0 1 1 48557.40 14360.23 10059.91 o 1 1 1 27289.00 26569.12 113.86 o 2 1 1 2392.16 2610.56 42.56 o 3 1 1 907.95 859.53 32.43 o 4 1 1 57761.72 56667.46 270.88 o 5 1 1 2365.81 2316.79 66.06 o 6 1 1 218.61 305.53 74.45 o 7 1 1 23.25 44.04 44.14 o 8 1 1 1658.60 1663.43 90.29 o 9 1 1 50.84 -14.98 79.20 o -10 2 1 2.02 69.70 53.86 o -9 2 1 47.92 69.70 69.70 o -8 2 1 1768.20 1736.14 110.88 o -7 2 1 2708.93 2851.32 120.39 o -6 2 1 716.44 716.00 63.36 o -5 2 1 2729.73 2914.68 91.88 o -4 2 1 67654.74 64785.14 342.16 o -3 2 1 16468.11 16315.88 148.90 o -2 2 1 0.03 47.52 22.18 o -1 2 1 82.04 139.47 11.20 o 0 2 1 22053.36 22601.63 649.47 o 1 2 1 1597.49 1833.38 30.18 o 2 2 1 8102.59 8633.16 101.38 o 3 2 1 29.26 69.70 25.35 o 4 2 1 1393.06 1561.89 69.70 o 5 2 1 336.18 364.34 63.36 o 6 2 1 149.06 82.37 57.03 o 7 2 1 218.06 240.78 60.19 o 8 2 1 1385.14 1292.60 107.72 o 9 2 1 250.89 240.78 85.54 o -10 3 1 1.18 -3.17 47.52 o -9 3 1 2.19 -60.19 60.19 o -8 3 1 118.12 158.41 72.87 o -7 3 1 1349.48 1400.31 91.88 o -6 3 1 145.63 231.27 50.69 o -5 3 1 67.98 120.39 38.02 o -4 3 1 2727.35 2426.79 79.20 o -3 3 1 60046.95 60280.06 288.30 o -2 3 1 1477.74 1381.31 44.35 o -1 3 1 16.27 55.86 13.44 o 0 3 1 563.02 737.68 99.80 o 1 3 1 171365.09 142738.61 1050.24 o 2 3 1 2762.61 2816.47 63.36 o 3 3 1 290.38 269.29 31.68 o 4 3 1 451.54 503.73 53.86 o 5 3 1 9853.55 9627.96 171.08 o 6 3 1 395.94 348.49 57.03 o 7 3 1 873.18 906.09 91.88 o 8 3 1 4.41 19.01 63.36 o 9 3 1 17.25 53.86 63.36 o -10 4 1 37.22 0.00 72.87 o -9 4 1 118.68 110.88 88.71 o -8 4 1 2902.88 2851.32 136.23 o -7 4 1 1224.60 1359.13 91.88 o -6 4 1 49.81 50.69 44.35 o -5 4 1 2692.23 2572.52 88.71 o -4 4 1 37031.38 35885.44 266.12 o -3 4 1 262.83 199.59 31.68 o -2 4 1 7442.65 7217.01 95.04 o -1 4 1 40.33 146.97 30.10 o 0 4 1 55582.86 54337.12 685.90 o 1 4 1 61805.27 57888.46 880.74 o 2 4 1 9973.16 9577.27 114.05 o 3 4 1 11150.28 11493.99 142.57 o 4 4 1 145.26 164.74 41.19 o 5 4 1 6576.59 6570.71 142.57 o 6 4 1 217.59 148.90 53.86 o 7 4 1 559.22 579.77 69.70 o 8 4 1 205.31 38.02 66.53 o 9 4 1 229.57 164.74 76.04 o -9 5 1 11.32 41.19 60.19 o -8 5 1 1270.86 1432.00 104.55 o -7 5 1 963.63 798.37 85.54 o -6 5 1 5.52 25.35 47.52 o -5 5 1 3742.08 3855.62 114.05 o -4 5 1 394.39 383.34 44.35 o -3 5 1 301.54 335.82 38.02 o -2 5 1 23.76 41.19 25.35 o -1 5 1 15712.58 14259.99 240.78 o 0 5 1 34526.81 37620.67 148.96 o 1 5 1 16914.15 16121.93 102.76 o 2 5 1 2737.50 2639.05 66.53 o 3 5 1 16570.32 16927.33 180.58 o 4 5 1 38884.50 39218.32 300.97 o 5 5 1 5798.91 5702.64 139.40 o 6 5 1 26.88 -12.67 47.52 o 7 5 1 326.62 221.77 63.36 o 8 5 1 1376.78 1454.17 110.88 o 9 5 1 173.96 41.19 101.38 o -9 6 1 4.33 19.01 63.36 o -8 6 1 11.03 50.69 53.86 o -7 6 1 7230.08 7318.39 183.75 o -6 6 1 1103.70 1124.69 76.04 o -5 6 1 499.69 595.61 60.19 o -4 6 1 2755.90 2594.70 85.54 o -3 6 1 10486.12 10423.16 142.57 o -2 6 1 1153.46 944.10 47.52 o -1 6 1 5191.93 5486.54 66.06 o 0 6 1 19139.40 19433.86 302.56 o 1 6 1 48.25 68.91 22.07 o 2 6 1 1216.65 1226.07 53.86 o 3 6 1 4609.55 4711.01 101.38 o 4 6 1 2755.28 2556.68 91.88 o 5 6 1 4063.32 3846.11 120.39 o 6 6 1 0.10 57.03 47.52 o 7 6 1 145.90 186.92 60.19 o 8 6 1 17.81 -9.50 76.04 o 9 6 1 461.51 497.40 110.88 o -9 7 1 22.89 -38.02 63.36 o -8 7 1 8.66 3.17 60.19 o -7 7 1 3842.80 3659.19 139.40 o -6 7 1 19.51 25.35 47.52 o -5 7 1 3630.13 3747.90 114.05 o -4 7 1 2553.48 2300.06 85.54 o -3 7 1 24275.18 24610.05 221.77 o -2 7 1 126.31 57.03 25.35 o -1 7 1 10663.63 11766.18 161.57 o 0 7 1 25776.58 26931.29 150.09 o 1 7 1 15508.99 15230.86 377.01 o 2 7 1 984.46 966.28 57.03 o 3 7 1 6198.14 6168.35 120.39 o 4 7 1 12489.93 13024.19 186.92 o 5 7 1 160.52 300.97 53.86 o 6 7 1 104.66 161.57 50.69 o 7 7 1 90.28 129.89 60.19 o 8 7 1 780.85 719.17 95.04 o 9 7 1 126.70 199.59 72.87 o -9 8 1 265.86 316.81 76.04 o -8 8 1 369.16 440.37 88.71 o -7 8 1 460.22 478.39 76.04 o -6 8 1 218.61 259.79 82.37 o -5 8 1 4015.64 4001.35 126.73 o -4 8 1 15966.74 16312.72 209.10 o -3 8 1 10424.26 10128.52 155.24 o -2 8 1 2250.29 1992.76 72.87 o -1 8 1 1495.19 1627.17 51.76 o 0 8 1 35019.07 35467.27 185.94 o 1 8 1 18974.34 18796.12 258.20 o 2 8 1 3299.56 3031.90 85.54 o 3 8 1 5145.83 5243.26 120.39 o 4 8 1 1693.96 1685.45 85.54 o 5 8 1 957.87 798.37 79.20 o 6 8 1 52.73 44.35 47.52 o 7 8 1 629.51 769.86 98.21 o 8 8 1 293.09 291.47 76.04 o 9 8 1 23.45 76.04 63.36 o -9 9 1 100.13 19.01 98.21 o -8 9 1 404.64 386.51 85.54 o -7 9 1 4.59 63.36 66.53 o -6 9 1 374.74 272.46 72.87 o -5 9 1 403.52 453.04 63.36 o -4 9 1 4774.11 4787.05 126.73 o -3 9 1 10349.59 10214.06 164.74 o -2 9 1 317.97 338.99 44.35 o -1 9 1 11.27 11.01 34.85 o 0 9 1 236.25 136.86 29.12 o 1 9 1 17532.14 18653.55 549.67 o 2 9 1 6794.08 6824.16 129.89 o 3 9 1 982.02 956.78 63.36 o 4 9 1 1179.23 1162.70 76.04 o 5 9 1 1713.81 1840.69 98.21 o 6 9 1 510.38 472.05 69.70 o 7 9 1 915.29 842.72 91.88 o 8 9 1 117.54 123.56 76.04 o -9 10 1 63.74 79.20 104.55 o -8 10 1 259.48 288.30 82.37 o -7 10 1 563.41 605.11 101.38 o -6 10 1 539.37 649.47 88.71 o -5 10 1 701.95 608.28 69.70 o -4 10 1 1965.38 2046.61 95.04 o -3 10 1 966.53 1023.31 69.70 o -2 10 1 2.17 6.34 38.02 o -1 10 1 847.81 811.49 42.56 o 0 10 1 134.19 188.38 31.36 o 1 10 1 12551.13 12486.59 179.00 o 2 10 1 301.78 247.11 47.52 o 3 10 1 5862.47 5724.82 136.23 o 4 10 1 395.95 354.83 69.70 o 5 10 1 4351.14 4536.77 148.90 o 6 10 1 457.05 405.52 82.37 o 7 10 1 799.74 814.21 91.88 o 8 10 1 146.62 9.50 85.54 o -8 11 1 466.65 522.74 95.04 o -7 11 1 438.53 544.92 101.38 o -6 11 1 1534.75 1511.20 139.40 o -5 11 1 817.70 643.13 85.54 o -4 11 1 315.75 323.15 57.03 o -3 11 1 3323.91 3681.37 117.22 o -2 11 1 1608.49 1568.23 79.20 o -1 11 1 7832.66 8382.24 272.46 o 0 11 1 2888.41 2693.14 133.06 o 1 11 1 169.20 239.31 34.67 o 2 11 1 116.76 91.88 57.03 o 3 11 1 7706.81 7397.59 161.57 o 4 11 1 4175.50 4039.37 136.23 o 5 11 1 1111.90 1153.20 85.54 o 6 11 1 219.45 167.91 69.70 o 7 11 1 189.45 126.73 69.70 o 8 11 1 508.79 709.66 98.21 o -8 12 1 94.57 174.25 72.87 o -7 12 1 624.33 554.42 85.54 o -6 12 1 582.28 494.23 72.87 o -5 12 1 1295.74 1162.70 95.04 o -4 12 1 1223.58 1276.76 88.71 o -3 12 1 836.75 741.34 72.87 o -2 12 1 3258.95 3446.93 114.05 o -1 12 1 8791.57 8742.15 437.20 o 0 12 1 4487.82 4564.15 185.34 o 1 12 1 188.25 240.78 39.16 o 2 12 1 1428.34 1473.18 85.54 o 3 12 1 2684.74 2582.03 107.72 o 4 12 1 822.30 953.61 82.37 o 5 12 1 63.58 60.19 69.70 o 6 12 1 24.48 -9.50 91.88 o 7 12 1 63.27 186.92 117.22 o 8 12 1 42.04 98.21 79.20 o -8 13 1 19.77 28.51 66.53 o -7 13 1 277.30 345.33 76.04 o -6 13 1 563.64 481.56 79.20 o -5 13 1 1157.74 1229.24 91.88 o -4 13 1 1078.63 1188.05 117.22 o -3 13 1 4109.47 4223.12 139.40 o -2 13 1 4440.56 4612.80 136.23 o -1 13 1 2610.18 2704.22 80.65 o 0 13 1 1282.24 1207.14 59.33 o 1 13 1 2470.58 2533.29 78.31 o 2 13 1 2817.23 2797.46 110.88 o 3 13 1 84.57 53.86 57.03 o 4 13 1 352.29 212.26 85.54 o 5 13 1 27.77 28.51 53.86 o 6 13 1 43.74 69.70 72.87 o 7 13 1 155.69 285.13 88.71 o -7 14 1 4.02 -69.70 69.70 o -6 14 1 65.68 -38.02 85.54 o -5 14 1 1118.69 1023.31 95.04 o -4 14 1 781.15 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