#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:01:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181212 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/91/2229165.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_2229165_Fobs loop_ _publ_author_name 'Jasinski, Jerry P.' 'Butcher, Ray J.' 'Samshuddin, S.' 'Narayana, B.' 'Yathirajan, H. S.' _publ_section_title ; (2E)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one ; _journal_coeditor_code NG5098 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o352 _journal_page_last o353 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.892 _cell_angle_gamma 90.000 _cell_length_a 26.3402 _cell_length_b 3.8906 _cell_length_c 27.5826 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8016 _cod_data_source_file ng5098Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy877 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.09 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 7205.90 7510.31 33.61 o 6 0 0 25.04 56.02 7.47 o 8 0 0 24123.77 23152.13 83.41 o 10 0 0 35775.87 36320.39 118.26 o 12 0 0 37856.29 37489.33 131.96 o 14 0 0 19635.63 20898.92 109.55 o 16 0 0 1170.07 1435.34 32.37 o 18 0 0 88.19 133.09 44.19 o 20 0 0 13258.08 12915.55 59.75 o 22 0 0 12589.62 12117.59 59.75 o 24 0 0 3208.18 3414.68 32.37 o 26 0 0 695.96 815.39 16.18 o 28 0 0 502.31 575.13 11.20 o 1 1 0 563.06 609.83 15.56 o 3 1 0 47766.86 52687.97 466.83 o 5 1 0 839.39 1158.98 22.41 o 7 1 0 817.66 662.27 19.92 o 9 1 0 12122.07 14471.64 89.63 o 11 1 0 41889.58 41979.58 166.81 o 13 1 0 1197.11 1068.10 32.37 o 15 1 0 3108.78 2889.35 52.28 o 17 1 0 3945.68 3682.32 45.48 o 19 1 0 5415.04 5233.74 25.18 o 21 1 0 1590.75 1452.46 15.77 o 23 1 0 3589.13 3938.99 23.57 o 25 1 0 767.80 896.31 17.43 o 27 1 0 97.13 89.63 8.71 o 29 1 0 82.28 74.69 6.22 o 0 2 0 20616.79 25028.16 100.83 o 2 2 0 2934.22 3138.05 49.17 o 4 2 0 2448.80 2632.90 37.35 o 6 2 0 47.57 82.16 13.69 o 8 2 0 4260.52 4289.83 56.02 o 10 2 0 5303.16 5192.36 65.98 o 12 2 0 12990.78 12782.35 110.79 o 14 2 0 1490.44 1525.48 17.43 o 16 2 0 4321.43 4301.96 22.96 o 18 2 0 994.10 896.73 64.73 o 20 2 0 626.22 629.33 11.86 o 22 2 0 2932.52 3192.68 25.52 o 24 2 0 1361.94 1559.02 32.99 o 26 2 0 20.62 35.12 5.60 o 1 3 0 3193.26 2847.18 21.16 o 3 3 0 1609.96 1708.83 12.22 o 5 3 0 705.49 778.13 7.92 o 7 3 0 66.02 61.64 5.96 o 9 3 0 983.79 1012.47 11.86 o 11 3 0 1503.68 1502.19 19.30 o 13 3 0 231.15 270.50 9.21 o 15 3 0 489.86 468.79 10.56 o 17 3 0 17.37 11.36 6.88 o 19 3 0 696.12 784.78 21.16 o 21 3 0 723.65 895.06 14.94 o 23 3 0 182.81 271.38 8.71 o 0 4 0 191.87 180.51 11.20 o 2 4 0 33.13 62.67 8.09 o 4 4 0 73.40 82.63 6.22 o 6 4 0 0.01 13.69 5.28 o 8 4 0 127.34 116.30 18.67 o 10 4 0 8.96 17.43 8.71 o 12 4 0 65.76 69.71 8.71 o 14 4 0 0.00 1.24 7.47 o 16 4 0 9.32 7.47 6.22 o -29 1 1 20.91 17.43 4.98 o -27 1 1 514.54 516.62 13.69 o -25 1 1 5.33 18.67 8.71 o -23 1 1 8.97 4.98 6.16 o -21 1 1 70.82 71.31 7.04 o -19 1 1 5887.94 5745.63 33.82 o -17 1 1 5970.92 6198.07 34.23 o -15 1 1 65.30 85.90 18.67 o -13 1 1 3903.52 4355.81 58.51 o -11 1 1 3.02 37.35 14.94 o -9 1 1 4859.65 4337.14 49.79 o -7 1 1 4223.92 5423.91 49.79 o -5 1 1 9522.62 8849.80 54.77 o -3 1 1 1771.21 2779.80 27.39 o -1 1 1 6828.47 6912.70 26.23 o 1 1 1 48265.96 52588.91 1292.80 o 3 1 1 47173.64 53226.64 113.12 o 5 1 1 4340.42 4891.86 23.19 o 7 1 1 1186.77 1136.77 89.63 o 9 1 1 33.89 57.26 13.69 o 11 1 1 1864.58 1878.51 37.35 o 13 1 1 2968.21 2625.44 47.31 o 15 1 1 1071.17 1024.53 33.61 o 17 1 1 7674.38 7730.08 48.55 o 19 1 1 394.48 481.92 10.56 o 21 1 1 675.93 692.40 11.86 o 23 1 1 379.13 322.48 9.21 o 25 1 1 461.91 450.64 13.69 o 27 1 1 677.77 722.03 13.69 o 29 1 1 99.92 98.34 4.98 o -26 2 1 163.92 163.08 5.67 o -24 2 1 889.09 881.39 11.44 o -22 2 1 768.67 826.42 11.86 o -20 2 1 910.56 867.35 12.74 o -18 2 1 88.53 86.37 6.88 o -16 2 1 7524.13 6929.66 23.82 o -14 2 1 4541.84 4894.07 29.70 o -12 2 1 141.58 143.16 21.16 o -10 2 1 3084.73 3018.82 51.04 o -8 2 1 11149.46 11154.06 87.14 o -6 2 1 5029.36 5401.50 57.26 o -4 2 1 2285.46 2316.71 34.86 o -2 2 1 607.74 893.82 21.16 o 0 2 1 220.08 165.57 13.69 o 2 2 1 3941.24 3416.11 28.00 o 4 2 1 2041.86 2767.35 37.35 o 6 2 1 6222.58 5338.01 57.26 o 8 2 1 2492.98 3100.98 48.55 o 10 2 1 210.73 98.34 18.67 o 12 2 1 2683.69 2665.33 57.89 o 14 2 1 3073.45 3120.28 15.45 o 16 2 1 3788.15 3351.33 27.32 o 18 2 1 111.25 124.97 9.34 o 20 2 1 10.37 7.88 6.56 o 22 2 1 32.73 40.26 6.56 o 24 2 1 477.03 445.39 8.33 o 26 2 1 733.72 700.94 7.47 o -23 3 1 213.33 281.34 8.71 o -21 3 1 409.26 370.97 12.45 o -19 3 1 3852.37 4057.56 51.66 o -17 3 1 706.04 683.82 10.98 o -15 3 1 840.55 952.95 13.20 o -13 3 1 255.18 224.52 9.96 o -11 3 1 509.19 417.82 10.09 o -9 3 1 1938.16 2153.75 16.18 o -7 3 1 9409.93 8963.71 54.77 o -5 3 1 9264.96 9611.05 41.52 o -3 3 1 141.92 154.41 8.52 o -1 3 1 442.81 436.40 8.80 o 1 3 1 1403.59 1444.78 16.31 o 3 3 1 8152.82 7781.03 36.12 o 5 3 1 13311.14 13198.44 39.99 o 7 3 1 1898.10 1813.51 18.26 o 9 3 1 14.91 15.97 9.05 o 11 3 1 731.83 829.82 9.80 o 13 3 1 3393.36 3357.69 29.88 o 15 3 1 3517.07 3638.74 47.31 o 17 3 1 1358.06 1438.60 23.03 o 19 3 1 483.56 443.14 20.54 o 21 3 1 0.28 8.71 7.47 o 23 3 1 392.13 464.34 8.71 o -16 4 1 1270.42 1205.04 13.69 o -14 4 1 528.20 600.03 12.45 o -12 4 1 0.26 -3.73 8.71 o -10 4 1 1095.91 1156.49 17.43 o -8 4 1 4915.91 4720.56 31.12 o -6 4 1 825.19 746.34 9.68 o -4 4 1 1525.45 1553.74 14.94 o -2 4 1 540.21 501.26 8.67 o 0 4 1 668.27 648.58 14.94 o 2 4 1 3219.38 3062.16 43.57 o 4 4 1 2554.21 2395.07 16.27 o 6 4 1 1226.38 1184.85 11.86 o 8 4 1 485.26 433.42 8.33 o 10 4 1 5.87 6.22 8.71 o 12 4 1 869.44 959.80 14.94 o 14 4 1 1322.90 1449.03 16.18 o 16 4 1 1543.54 1610.86 13.69 o -30 0 2 16.14 11.20 4.98 o -28 0 2 411.82 524.09 12.45 o -26 0 2 2954.93 3021.31 29.88 o -24 0 2 3041.14 2880.63 29.88 o -22 0 2 4820.54 4169.08 36.10 o -20 0 2 388.97 281.34 11.20 o -18 0 2 5472.37 6363.79 69.71 o -16 0 2 10950.22 11271.07 85.90 o -14 0 2 38677.23 41328.52 149.38 o -12 0 2 904.44 651.07 19.92 o -10 0 2 611.35 524.09 16.18 o -8 0 2 312.18 418.28 12.45 o -6 0 2 38560.41 38108.03 344.83 o -4 0 2 62505.27 68209.04 372.22 o 2 0 2 1588.71 1666.88 16.18 o 4 0 2 60397.03 65182.76 495.46 o 6 0 2 53997.03 59784.99 562.68 o 8 0 2 80595.95 83369.10 680.95 o 10 0 2 11069.59 11063.18 69.71 o 12 0 2 4674.62 5015.59 53.53 o 14 0 2 2775.60 3196.83 46.06 o 16 0 2 10070.24 9344.01 83.41 o 18 0 2 26933.53 27318.72 83.41 o 20 0 2 4850.53 4781.55 37.35 o 22 0 2 1079.15 1190.10 19.92 o 24 0 2 176.98 165.57 9.96 o 26 0 2 212.24 166.81 9.96 o 28 0 2 1834.21 1940.76 17.43 o -29 1 2 812.12 1063.12 14.94 o -27 1 2 2279.63 2573.15 26.14 o -25 1 2 1555.33 1637.94 15.24 o -23 1 2 3284.77 3310.02 24.27 o -21 1 2 2977.79 2884.43 55.40 o -19 1 2 1020.64 855.04 10.42 o -17 1 2 7433.87 7565.19 301.88 o -15 1 2 12208.58 12010.53 102.08 o -13 1 2 15072.51 15634.35 108.30 o -11 1 2 20935.10 22682.82 119.51 o -9 1 2 13497.47 13788.21 85.90 o -7 1 2 3456.19 2781.04 36.10 o -5 1 2 30039.93 34790.45 107.06 o -3 1 2 83892.10 76456.84 3794.99 o -1 1 2 4548.28 6054.80 31.04 o 1 1 2 37639.23 35602.28 441.93 o 3 1 2 2913.69 4099.00 20.50 o 5 1 2 6085.03 7691.68 44.82 o 7 1 2 29862.37 30732.79 86.12 o 9 1 2 12094.55 13048.75 89.63 o 11 1 2 9494.98 9810.84 84.65 o 13 1 2 1763.20 1768.96 39.84 o 15 1 2 525.54 492.97 26.14 o 17 1 2 2900.16 2743.67 44.82 o 19 1 2 7908.50 8046.72 50.42 o 21 1 2 3862.72 3962.06 24.10 o 23 1 2 129.81 151.40 7.44 o 25 1 2 6.95 6.22 7.47 o 27 1 2 761.41 824.11 13.69 o -26 2 2 682.65 761.86 21.79 o -24 2 2 2359.06 2486.68 17.61 o -22 2 2 1186.78 1230.24 14.50 o -20 2 2 100.39 124.52 14.94 o -18 2 2 151.67 163.08 7.44 o -16 2 2 1153.07 1174.55 12.32 o -14 2 2 5155.79 5660.79 29.72 o -12 2 2 5237.27 5118.91 70.96 o -10 2 2 1257.28 1200.06 34.86 o -8 2 2 1546.27 1557.34 36.10 o -6 2 2 5865.99 5882.02 59.75 o -4 2 2 8745.09 9665.19 69.71 o -2 2 2 9797.99 10790.55 65.98 o 0 2 2 3095.61 3550.38 44.82 o 2 2 2 2552.07 2491.29 24.80 o 4 2 2 122.02 72.20 12.45 o 6 2 2 11306.59 10836.61 80.92 o 8 2 2 12735.26 12228.38 94.61 o 10 2 2 2558.04 2566.93 48.55 o 12 2 2 367.20 347.32 9.39 o 14 2 2 166.10 166.27 5.49 o 16 2 2 1186.26 1263.89 13.62 o 18 2 2 5245.57 5333.35 41.08 o 20 2 2 1020.41 1145.48 14.94 o 22 2 2 737.98 824.71 22.41 o 24 2 2 0.13 1.24 4.78 o -23 3 2 115.38 158.10 8.71 o -21 3 2 11.68 6.22 8.71 o -19 3 2 253.23 304.50 8.67 o -17 3 2 1649.30 1772.87 16.27 o -15 3 2 762.61 762.51 12.32 o -13 3 2 134.08 121.29 11.83 o -11 3 2 533.73 571.72 19.30 o -9 3 2 774.04 625.13 11.44 o -7 3 2 1389.11 1285.43 15.67 o -5 3 2 2217.63 2127.55 16.27 o -3 3 2 1212.07 1007.24 9.57 o -1 3 2 1009.05 934.91 9.68 o 1 3 2 133.01 94.67 5.59 o 3 3 2 98.81 91.72 4.98 o 5 3 2 1242.46 1278.76 11.24 o 7 3 2 2054.67 1865.81 16.27 o 9 3 2 519.38 515.52 8.13 o 11 3 2 484.58 469.34 8.62 o 13 3 2 8.56 17.83 7.72 o 15 3 2 252.74 270.26 9.21 o 17 3 2 1105.20 1313.45 15.56 o 19 3 2 127.67 175.69 10.58 o 21 3 2 255.92 384.67 11.20 o -16 4 2 42.24 41.08 6.22 o -14 4 2 26.81 9.96 7.47 o -12 4 2 13.89 31.12 8.71 o -10 4 2 21.47 46.06 9.96 o -8 4 2 9.07 38.59 8.71 o -6 4 2 64.16 70.96 8.71 o -4 4 2 2.95 17.43 7.47 o -2 4 2 46.60 50.46 5.98 o 0 4 2 9.26 28.63 9.96 o 2 4 2 0.01 6.99 6.22 o 4 4 2 29.00 33.45 5.67 o 6 4 2 0.08 4.98 6.22 o 8 4 2 168.42 204.20 12.45 o 10 4 2 82.55 72.20 8.71 o 12 4 2 33.72 31.12 8.71 o 14 4 2 22.96 32.37 7.47 o -29 1 3 147.15 136.94 7.47 o -27 1 3 2.78 11.20 8.71 o -25 1 3 227.08 212.81 9.96 o -23 1 3 199.38 200.47 6.39 o -21 1 3 626.74 555.90 10.98 o -19 1 3 906.75 695.07 10.35 o -17 1 3 101.40 110.79 19.92 o -15 1 3 0.82 2.49 16.18 o -13 1 3 1445.82 1266.04 33.61 o -11 1 3 3376.06 3643.74 49.79 o -9 1 3 1749.80 1904.65 33.61 o -7 1 3 121.27 114.53 12.45 o -5 1 3 240.12 383.42 14.94 o -3 1 3 7827.42 10267.71 52.28 o -1 1 3 35828.06 35670.57 85.90 o 1 1 3 10267.17 9853.09 116.40 o 3 1 3 36.42 62.24 6.22 o 5 1 3 1079.99 1439.39 33.61 o 7 1 3 255.19 240.70 18.05 o 9 1 3 3916.17 3658.68 49.79 o 11 1 3 3615.13 4108.08 56.02 o 13 1 3 8137.09 7733.15 80.92 o 15 1 3 178.86 189.17 29.25 o 17 1 3 2407.19 2230.23 17.00 o 19 1 3 428.76 428.27 9.68 o 21 1 3 317.59 291.64 9.96 o 23 1 3 344.63 360.51 8.67 o 25 1 3 177.42 163.08 9.96 o 27 1 3 48.79 59.75 6.22 o -26 2 3 7.97 16.24 9.34 o -24 2 3 200.42 185.18 7.44 o -22 2 3 1603.27 1594.04 16.27 o -20 2 3 4291.54 4127.56 44.82 o -18 2 3 2591.21 2383.82 19.31 o -16 2 3 227.66 228.48 7.92 o -14 2 3 50.54 54.04 7.46 o -12 2 3 6462.15 6167.10 77.18 o -10 2 3 7881.89 8664.31 84.65 o -8 2 3 9535.44 9574.31 82.16 o -6 2 3 6820.06 8058.06 69.71 o -4 2 3 956.84 931.16 24.90 o -2 2 3 3706.73 4015.93 375.33 o 0 2 3 12188.79 14989.51 93.37 o 2 2 3 25330.55 25726.53 103.32 o 4 2 3 8922.51 8701.66 67.22 o 6 2 3 276.70 239.02 16.18 o 8 2 3 616.37 699.62 26.14 o 10 2 3 3036.30 2512.15 49.79 o 12 2 3 1772.53 1934.58 14.63 o 14 2 3 4324.05 3920.87 32.99 o 16 2 3 1873.53 2002.27 13.84 o 18 2 3 987.06 872.93 12.74 o 20 2 3 942.65 851.85 17.43 o 22 2 3 1117.44 1143.52 39.21 o 24 2 3 1273.47 1325.17 11.44 o -23 3 3 502.76 469.32 11.20 o -21 3 3 1451.66 1568.54 21.16 o -19 3 3 1930.80 1973.57 31.12 o -17 3 3 2465.98 2600.42 19.31 o -15 3 3 87.66 68.83 7.92 o -13 3 3 1314.86 1236.94 14.50 o -11 3 3 4585.15 4559.02 28.01 o -9 3 3 4031.01 3647.76 32.37 o -7 3 3 3287.76 3429.37 35.48 o -5 3 3 259.01 189.63 9.88 o -3 3 3 178.17 134.00 7.44 o -1 3 3 5095.06 5215.30 17.51 o 1 3 3 5351.64 5156.94 27.74 o 3 3 3 4898.32 5021.54 24.60 o 5 3 3 1817.25 1578.55 34.23 o 7 3 3 15.89 43.84 5.24 o 9 3 3 2648.34 3135.58 34.23 o 11 3 3 5782.10 5665.41 27.72 o 13 3 3 3537.62 3746.03 23.31 o 15 3 3 347.86 297.08 6.92 o 17 3 3 258.84 267.23 8.33 o 19 3 3 141.76 186.03 6.88 o 21 3 3 1584.50 1829.96 17.43 o -16 4 3 98.73 73.45 7.47 o -14 4 3 135.87 128.22 8.71 o -12 4 3 1300.79 1146.53 16.18 o -10 4 3 2205.71 2210.89 22.41 o -8 4 3 2408.25 2370.24 23.65 o -6 4 3 1247.16 1253.59 17.43 o -4 4 3 386.80 420.46 8.71 o -2 4 3 1311.20 1207.29 12.56 o 0 4 3 2609.43 2567.67 27.39 o 2 4 3 2676.74 2620.37 17.54 o 4 4 3 1518.65 1296.58 12.74 o 6 4 3 83.32 87.05 9.96 o 8 4 3 600.75 644.12 14.94 o 10 4 3 964.21 1178.89 17.43 o 12 4 3 1350.94 1457.75 17.43 o 14 4 3 1198.62 1231.18 14.94 o -30 0 4 811.24 937.39 13.69 o -28 0 4 1798.90 1883.49 22.41 o -26 0 4 3368.19 3148.28 31.12 o -24 0 4 2344.43 1965.65 24.90 o -22 0 4 0.06 26.14 7.47 o -20 0 4 2162.06 2377.71 26.14 o -18 0 4 7761.96 7690.82 75.94 o -16 0 4 4880.99 4584.86 54.77 o -14 0 4 6826.57 5700.27 56.02 o -12 0 4 45083.34 50346.37 149.38 o -10 0 4 19491.80 18873.51 82.16 o -8 0 4 19305.79 21322.17 77.18 o -6 0 4 28756.16 30148.32 82.16 o -4 0 4 53543.04 61537.77 431.97 o -2 0 4 2326.40 2727.52 22.41 o 0 0 4 33322.99 35744.02 328.65 o 2 0 4 11128.18 12376.52 53.53 o 4 0 4 23929.77 25166.34 88.39 o 6 0 4 1395.94 1308.36 24.90 o 8 0 4 24596.70 26101.24 115.77 o 10 0 4 2898.31 2976.49 39.84 o 12 0 4 5905.51 5619.35 58.51 o 14 0 4 8616.49 8934.45 79.67 o 16 0 4 39571.12 41838.44 198.56 o 18 0 4 87.28 85.90 8.71 o 20 0 4 1941.24 1699.25 23.65 o 22 0 4 532.10 606.25 16.18 o 24 0 4 1360.87 1401.73 19.92 o 26 0 4 2676.91 3037.49 24.90 o -29 1 4 573.74 624.93 12.45 o -27 1 4 2989.18 3290.20 31.12 o -25 1 4 3062.25 3075.92 43.57 o -23 1 4 402.52 355.45 7.40 o -21 1 4 1242.38 1300.37 17.48 o -19 1 4 6967.08 7140.90 47.31 o -17 1 4 8160.73 8136.49 89.63 o -15 1 4 21126.78 21291.05 134.45 o -13 1 4 6095.10 6353.83 69.71 o -11 1 4 3042.58 3369.87 47.31 o -9 1 4 8898.03 9167.24 68.47 o -7 1 4 27034.71 28618.37 109.55 o -5 1 4 21650.87 21185.24 85.90 o -3 1 4 81402.99 84186.20 2532.07 o -1 1 4 60069.43 62554.63 302.94 o 1 1 4 120474.38 124045.80 491.83 o 3 1 4 17329.02 19134.93 69.71 o 5 1 4 33482.80 32910.69 97.10 o 7 1 4 37906.50 43020.84 98.38 o 9 1 4 6059.68 5457.91 98.34 o 11 1 4 66.22 159.34 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