#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218451.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_2218451_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Patil, P. S.' 'Dharmaprakash, S. M.' _publ_section_title ; (E)-3-(2-Chlorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one ; _journal_coeditor_code IS2291 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1086 _journal_volume 64 _journal_year 2008 _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 95.307 _cell_angle_gamma 90.000 _cell_length_a 50.1774 _cell_length_b 3.8082 _cell_length_c 13.7297 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file is2291Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' patil107_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 368.60 _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 2 0 0 4571.03 1.10 1.97 o 6 0 0 18.34 15.68 6.87 o 8 0 0 18233.64 17507.77 379.78 o 10 0 0 27087.33 26452.88 570.99 o 12 0 0 93.34 -28.41 14.20 o 14 0 0 88366.05 84951.15 1421.13 o 16 0 0 176.69 367.23 34.27 o 18 0 0 14023.84 14210.44 253.68 o 20 0 0 19324.64 19424.02 315.51 o 22 0 0 1149.90 1108.67 36.23 o 24 0 0 107575.27 110808.37 1711.64 o 26 0 0 14582.83 15521.94 261.79 o 28 0 0 28360.45 28455.05 534.88 o 30 0 0 1537.46 1632.34 59.89 o 32 0 0 3713.10 3316.33 91.83 o 34 0 0 21.13 39.16 25.60 o 36 0 0 2095.81 1734.42 68.60 o 38 0 0 14438.13 14464.94 298.08 o 40 0 0 3901.13 3954.26 111.65 o 42 0 0 4727.42 5023.48 133.47 o 44 0 0 414.10 513.63 48.80 o 46 0 0 3371.06 3057.24 100.59 o 48 0 0 1.75 92.53 49.33 o 50 0 0 5240.19 5923.22 265.45 o 52 0 0 2484.59 2593.62 131.98 o 54 0 0 379.76 427.55 76.87 o 56 0 0 2006.04 2237.73 255.45 o 58 0 0 188.33 503.06 122.28 o 60 0 0 3549.04 3569.89 220.48 o 62 0 0 688.29 998.96 153.37 o 64 0 0 3828.52 4463.18 444.15 o 1 1 0 2584.71 3231.91 60.75 o 3 1 0 177.96 233.10 22.13 o 5 1 0 137.92 268.06 21.02 o 7 1 0 36829.50 43368.69 959.90 o 9 1 0 6598.64 6841.79 159.86 o 11 1 0 852.52 1068.33 45.28 o 13 1 0 7545.24 8003.21 123.34 o 15 1 0 19562.94 18496.72 267.10 o 17 1 0 2545.08 2894.40 53.00 o 19 1 0 9711.01 9550.02 141.12 o 21 1 0 3.87 62.70 20.68 o 23 1 0 5163.60 4789.76 82.93 o 25 1 0 147.59 125.16 19.94 o 27 1 0 820.55 909.20 36.09 o 29 1 0 5971.49 5397.37 98.05 o 31 1 0 2880.56 2635.02 58.34 o 33 1 0 564.09 738.89 39.76 o 35 1 0 1252.09 1321.65 46.35 o 37 1 0 242.95 281.11 36.13 o 39 1 0 407.36 474.73 36.28 o 41 1 0 97.51 108.66 28.27 o 43 1 0 5270.49 5273.71 108.04 o 45 1 0 2559.43 2314.12 96.05 o 47 1 0 11.90 93.33 34.12 o 49 1 0 1128.59 1157.44 78.95 o 51 1 0 198.58 175.97 42.35 o 53 1 0 3539.21 3355.26 140.52 o 55 1 0 63.99 129.51 49.49 o 57 1 0 1622.65 1473.92 119.15 o 59 1 0 269.01 226.69 68.97 o 61 1 0 61.95 110.07 65.91 o 63 1 0 589.25 725.60 92.83 o 0 2 0 6622.98 9269.83 239.93 o 2 2 0 2.91 11.23 18.66 o 4 2 0 70.69 104.48 22.06 o 6 2 0 4007.52 4388.94 92.19 o 8 2 0 3349.14 3675.62 76.40 o 10 2 0 30.17 14.64 19.43 o 12 2 0 1346.85 1580.19 57.47 o 14 2 0 1243.61 1192.17 60.62 o 16 2 0 1985.02 1880.82 70.49 o 18 2 0 721.65 800.81 51.79 o 20 2 0 6664.10 6783.46 162.86 o 22 2 0 167.12 205.05 34.68 o 24 2 0 2316.30 2112.65 85.13 o 26 2 0 46.75 70.58 25.24 o 28 2 0 1709.24 1664.62 65.08 o 30 2 0 6392.58 6143.79 142.80 o 32 2 0 54.27 135.28 34.75 o 34 2 0 1498.35 1445.66 65.44 o 36 2 0 197.81 239.01 38.33 o 38 2 0 4037.82 3862.13 87.80 o 40 2 0 65.36 63.95 27.56 o 42 2 0 1211.67 1386.24 71.33 o 44 2 0 6093.36 6297.58 185.04 o 46 2 0 4373.24 4279.11 169.67 o 48 2 0 114.02 96.12 37.04 o 50 2 0 52.11 19.86 35.97 o 52 2 0 103.28 72.23 40.57 o 54 2 0 162.56 196.64 46.33 o 56 2 0 221.70 229.81 49.16 o 58 2 0 1586.66 1846.18 111.71 o 1 3 0 884.29 1034.99 55.61 o 3 3 0 128.74 258.05 34.13 o 5 3 0 734.41 811.60 48.12 o 7 3 0 1395.62 1877.64 70.46 o 9 3 0 561.41 532.03 45.02 o 11 3 0 12.63 6.52 29.50 o 13 3 0 1395.40 1504.55 61.70 o 15 3 0 2342.67 2165.24 81.53 o 17 3 0 1.05 21.58 37.77 o 19 3 0 308.69 291.81 48.10 o 21 3 0 3178.62 2978.05 106.10 o 23 3 0 863.14 753.94 93.97 o 25 3 0 1480.07 1405.43 97.00 o 27 3 0 17.41 56.69 49.28 o 29 3 0 775.49 790.41 144.89 o 31 3 0 134.66 127.88 57.75 o 33 3 0 308.94 549.56 282.21 o 35 3 0 1151.88 1388.19 142.25 o 37 3 0 306.42 376.85 112.83 o 39 3 0 0.16 61.95 59.37 o 41 3 0 496.21 465.03 81.09 o 43 3 0 429.58 514.23 68.87 o 45 3 0 2794.67 2758.87 128.27 o 47 3 0 376.73 396.54 71.08 o 49 3 0 0.89 67.49 60.47 o 51 3 0 46.72 83.39 59.34 o 0 4 0 397.61 662.47 109.84 o 2 4 0 1105.97 1344.81 112.48 o 4 4 0 1206.79 1549.44 109.92 o 6 4 0 2128.63 2506.81 111.72 o 8 4 0 2663.42 3320.33 154.09 o 10 4 0 279.07 268.41 101.35 o 12 4 0 1184.95 1426.91 138.65 o 14 4 0 254.73 242.76 77.33 o 16 4 0 209.36 159.35 95.66 o 18 4 0 1461.96 1633.71 299.57 o 20 4 0 3883.04 4172.30 225.38 o 22 4 0 915.82 962.50 134.85 o 24 4 0 622.58 556.67 119.88 o 26 4 0 1284.31 1376.45 157.00 o 28 4 0 59.83 257.17 164.42 o 30 4 0 713.64 568.95 128.26 o 32 4 0 366.54 177.62 105.53 o 34 4 0 136.02 52.37 99.16 o 36 4 0 612.34 675.04 137.84 o 38 4 0 417.08 140.91 110.18 o -63 1 1 36.52 8.28 69.44 o -61 1 1 7.77 28.64 60.06 o -59 1 1 27.81 5.75 48.98 o -57 1 1 671.85 793.21 71.69 o -55 1 1 165.95 167.81 43.91 o -53 1 1 210.85 279.61 48.37 o -51 1 1 27.34 29.01 36.60 o -49 1 1 541.80 662.61 56.54 o -47 1 1 126.31 144.34 34.67 o -45 1 1 9.13 193.01 34.53 o -43 1 1 2710.93 2729.57 77.62 o -41 1 1 764.99 694.76 56.15 o -39 1 1 335.92 365.08 32.54 o -37 1 1 28.30 57.20 23.10 o -35 1 1 1139.32 1237.93 45.13 o -33 1 1 709.73 763.40 36.17 o -31 1 1 3265.29 3741.25 77.20 o -29 1 1 0.15 791.70 50.06 o -27 1 1 5.79 68.26 18.98 o -25 1 1 22.76 55.40 17.90 o -23 1 1 58.84 168.87 25.93 o -21 1 1 18623.79 19281.39 267.44 o -19 1 1 317.47 319.09 22.64 o -17 1 1 2444.20 2340.50 67.95 o -15 1 1 137.66 181.85 25.12 o -13 1 1 109.54 203.09 24.16 o -11 1 1 3199.72 2943.50 62.49 o -9 1 1 4900.29 5253.54 108.70 o -7 1 1 45585.26 51089.95 876.48 o -5 1 1 403.37 316.19 22.84 o -3 1 1 15458.28 16741.98 275.80 o -1 1 1 44934.07 52853.00 833.72 o 1 1 1 9364.31 11645.60 165.16 o 3 1 1 79779.07 91938.44 1275.08 o 5 1 1 13.31 24.19 11.40 o 7 1 1 10534.72 12175.69 194.18 o 9 1 1 3619.70 3639.44 82.63 o 11 1 1 7811.08 8195.01 146.50 o 13 1 1 185.04 315.15 27.58 o 15 1 1 2155.34 2067.09 51.08 o 17 1 1 9383.52 9673.64 141.54 o 19 1 1 3897.95 3825.92 67.54 o 21 1 1 12825.91 12865.91 186.29 o 23 1 1 1373.59 1467.08 38.99 o 25 1 1 6.53 22.74 16.79 o 27 1 1 1320.33 1337.22 41.31 o 29 1 1 1118.16 1013.81 39.98 o 31 1 1 971.27 1180.50 42.13 o 33 1 1 3154.74 2806.71 62.71 o 35 1 1 3480.62 3580.34 74.93 o 37 1 1 1045.57 1330.51 67.44 o 39 1 1 1755.00 1771.90 69.30 o 41 1 1 359.86 384.93 36.96 o 43 1 1 1497.08 1488.09 73.37 o 45 1 1 230.43 149.78 30.87 o 47 1 1 1568.45 1678.69 85.62 o 49 1 1 1086.58 1138.79 83.76 o 51 1 1 2.15 31.65 40.89 o 53 1 1 1410.62 1615.22 124.37 o 55 1 1 203.95 239.29 52.93 o 57 1 1 1876.15 1924.88 125.68 o 59 1 1 104.96 122.67 66.42 o 61 1 1 869.33 926.67 115.80 o 63 1 1 349.87 403.32 83.48 o -58 2 1 912.06 1190.21 84.23 o -56 2 1 1214.61 1228.67 95.49 o -54 2 1 141.96 121.33 43.46 o -52 2 1 0.07 9.69 36.99 o -50 2 1 3253.45 3063.05 95.16 o -48 2 1 886.79 880.61 70.06 o -46 2 1 1762.03 1961.82 74.68 o -44 2 1 726.97 1276.09 72.64 o -42 2 1 652.03 661.68 44.55 o -40 2 1 17.71 44.24 29.20 o -38 2 1 1325.95 1769.80 73.68 o -36 2 1 3828.45 3653.29 112.15 o -34 2 1 3163.21 3141.56 90.50 o -32 2 1 9719.22 9184.05 218.16 o -30 2 1 42.49 699.51 72.67 o -28 2 1 122.52 197.57 32.24 o -26 2 1 621.95 570.62 40.30 o -24 2 1 7686.79 7566.09 179.35 o -22 2 1 2132.81 1915.82 71.77 o -20 2 1 1748.80 1705.83 68.31 o -18 2 1 12181.52 12207.28 260.24 o -16 2 1 867.98 915.66 67.41 o -14 2 1 1153.93 1261.87 51.36 o -12 2 1 20.25 36.51 20.98 o -10 2 1 7699.64 8519.30 150.95 o -8 2 1 17756.13 20747.68 329.27 o -6 2 1 7583.82 8597.01 146.32 o -4 2 1 3243.50 3788.06 84.26 o -2 2 1 1061.69 1353.48 49.27 o 0 2 1 12848.54 16816.69 259.36 o 2 2 1 146.25 105.00 21.61 o 4 2 1 7017.48 8307.57 133.71 o 6 2 1 8245.85 9922.38 170.45 o 8 2 1 1.67 10.84 20.88 o 10 2 1 1162.68 1360.08 53.32 o 12 2 1 1982.30 2220.09 59.88 o 14 2 1 4811.34 4780.50 105.98 o 16 2 1 4837.77 5350.16 135.85 o 18 2 1 14262.32 14781.46 309.40 o 20 2 1 5640.67 5573.14 142.68 o 22 2 1 9.85 53.57 29.62 o 24 2 1 320.96 355.22 41.38 o 26 2 1 98.07 107.17 27.89 o 28 2 1 6125.14 5605.08 132.03 o 30 2 1 277.24 236.17 47.90 o 32 2 1 1305.23 1260.44 64.02 o 34 2 1 325.50 284.16 34.15 o 36 2 1 51.79 84.52 27.82 o 38 2 1 949.68 714.36 42.27 o 40 2 1 431.41 475.99 39.72 o 42 2 1 6513.48 6307.43 135.58 o 44 2 1 876.28 890.33 56.36 o 46 2 1 877.24 866.55 57.17 o 48 2 1 7.54 57.82 36.83 o 50 2 1 333.45 359.76 48.53 o 52 2 1 591.13 608.45 56.24 o 54 2 1 72.15 58.11 42.50 o 56 2 1 819.13 829.14 70.52 o 58 2 1 4.52 32.21 44.61 o -51 3 1 643.07 672.23 86.01 o -49 3 1 33.93 113.75 59.21 o -47 3 1 6.98 9.77 54.49 o -45 3 1 5811.16 6077.15 229.75 o -43 3 1 348.40 332.14 78.23 o -41 3 1 82.97 74.92 64.04 o -39 3 1 0.04 95.15 59.05 o -37 3 1 1770.70 1942.74 115.72 o -35 3 1 1289.57 1171.64 132.33 o -33 3 1 155.24 216.85 68.93 o -31 3 1 4174.13 4018.45 173.89 o -29 3 1 28.65 153.23 56.76 o -27 3 1 4.57 26.67 46.54 o -25 3 1 232.06 303.62 59.83 o -23 3 1 341.04 374.37 74.41 o -21 3 1 2754.72 2788.49 118.37 o -19 3 1 57.24 103.35 41.16 o -17 3 1 3775.68 4000.85 111.54 o -15 3 1 125.97 166.34 40.44 o -13 3 1 36.91 45.72 32.73 o -11 3 1 339.11 464.53 46.53 o -9 3 1 0.39 -33.04 30.89 o -7 3 1 5521.88 6582.00 145.15 o -5 3 1 268.11 199.54 37.90 o -3 3 1 2333.72 2578.10 86.47 o -1 3 1 109.39 117.09 34.18 o 1 3 1 11.22 36.06 27.27 o 3 3 1 311.34 443.38 38.60 o 5 3 1 564.50 683.51 45.40 o 7 3 1 1661.14 2218.30 68.90 o 9 3 1 196.21 221.06 50.40 o 11 3 1 1075.90 1219.07 59.95 o 13 3 1 2269.99 2187.18 90.95 o 15 3 1 1248.97 1164.61 67.26 o 17 3 1 1449.44 1410.68 79.72 o 19 3 1 1809.31 1899.70 90.63 o 21 3 1 1744.92 1642.70 86.55 o 23 3 1 276.02 282.35 59.42 o 25 3 1 144.69 233.11 49.62 o 27 3 1 1689.32 1756.42 90.22 o 29 3 1 1730.59 1830.71 111.76 o 31 3 1 959.01 1243.76 113.78 o 33 3 1 2937.17 2630.92 155.59 o 35 3 1 1549.60 1334.61 249.54 o 37 3 1 1122.28 1208.78 138.04 o 39 3 1 8.43 51.47 52.30 o 41 3 1 3.47 50.82 49.95 o 43 3 1 1556.10 1714.51 203.05 o 45 3 1 1399.41 1380.82 99.24 o 47 3 1 426.99 428.20 71.34 o 49 3 1 382.32 384.56 77.47 o 51 3 1 428.94 337.79 74.44 o -38 4 1 425.26 258.88 156.13 o -36 4 1 611.43 666.18 137.14 o -34 4 1 7.16 111.92 98.33 o -32 4 1 223.12 349.04 120.47 o -30 4 1 1828.18 1923.34 176.35 o -28 4 1 1936.25 2132.06 238.55 o -26 4 1 1336.39 1549.47 161.86 o -24 4 1 116.23 279.92 99.21 o -22 4 1 4902.52 5157.47 276.19 o -20 4 1 156.69 491.60 103.30 o -18 4 1 10.53 24.14 81.96 o -16 4 1 3140.64 3041.48 192.87 o -14 4 1 859.85 813.61 122.97 o -12 4 1 413.51 281.18 84.34 o -10 4 1 5.15 31.60 55.58 o -8 4 1 726.12 827.32 77.22 o -6 4 1 630.31 737.15 60.67 o -4 4 1 750.44 793.75 70.65 o -2 4 1 3936.32 4793.76 125.36 o 0 4 1 219.89 233.79 51.04 o 2 4 1 0.01 28.37 43.41 o 4 4 1 1764.08 1979.64 135.08 o 6 4 1 548.14 532.90 68.40 o 8 4 1 2806.08 3179.88 112.98 o 10 4 1 149.67 209.30 57.01 o 12 4 1 5716.50 6336.80 206.43 o 14 4 1 182.11 303.64 70.58 o 16 4 1 18.64 95.32 69.09 o 18 4 1 295.54 149.50 88.36 o 20 4 1 288.00 234.71 97.94 o 22 4 1 1976.64 1898.35 172.59 o 24 4 1 794.65 711.26 130.86 o 26 4 1 2736.73 2803.18 206.99 o 28 4 1 490.75 490.22 117.20 o 30 4 1 4.11 89.06 96.61 o 32 4 1 40.89 53.13 95.79 o 34 4 1 86.78 193.76 104.08 o 36 4 1 2759.75 2518.59 458.40 o -64 0 2 110.27 417.39 130.36 o -62 0 2 326.48 380.93 125.98 o -60 0 2 143.94 530.52 128.68 o -58 0 2 2246.57 2534.34 281.74 o -56 0 2 3935.92 4366.37 182.52 o -54 0 2 2059.20 2374.07 341.35 o -52 0 2 1249.44 1605.72 118.65 o -50 0 2 421.83 577.13 78.88 o -48 0 2 2074.96 2129.69 88.55 o -46 0 2 11.16 78.06 35.63 o -44 0 2 4534.59 4676.82 119.36 o -42 0 2 4208.68 3946.97 105.17 o -40 0 2 2027.85 1837.90 104.25 o -38 0 2 2317.53 2112.00 75.13 o -36 0 2 32.37 52.38 24.54 o -34 0 2 457.07 480.31 33.92 o -32 0 2 7345.65 6628.87 142.36 o -30 0 2 220.47 177.98 26.33 o -28 0 2 1179.74 1264.77 86.63 o -26 0 2 263.48 237.64 25.76 o -24 0 2 350.56 368.72 29.60 o -22 0 2 17050.44 17061.45 297.10 o -20 0 2 248.17 393.12 22.99 o -18 0 2 22921.99 21106.49 364.75 o -16 0 2 8955.70 7917.57 181.87 o -14 0 2 415.74 345.80 43.97 o -12 0 2 2477.94 2428.06 67.27 o -10 0 2 30002.64 28635.23 738.79 o -8 0 2 24212.39 23490.85 805.85 o -6 0 2 100.79 106.40 17.62 o -4 0 2 5523.56 4988.09 237.88 o -2 0 2 4081.29 3720.74 168.78 o 0 0 2 15440.95 14462.42 284.65 o 2 0 2 39634.54 36094.36 1171.89 o 4 0 2 7143.28 6256.01 356.98 o 6 0 2 1001.67 1001.68 46.54 o 8 0 2 11608.31 11312.96 448.95 o 10 0 2 49235.73 47441.34 1015.08 o 12 0 2 21411.73 20788.23 457.61 o 14 0 2 19498.90 18617.27 415.02 o 16 0 2 4141.48 3962.52 110.26 o 18 0 2 312.35 378.47 31.83 o 20 0 2 6672.20 6307.92 126.86 o 22 0 2 829.21 758.55 37.17 o 24 0 2 60.84 248.71 26.11 o 26 0 2 2696.56 2107.65 66.21 o 28 0 2 729.00 620.46 47.66 o 30 0 2 5601.86 6132.96 142.65 o 32 0 2 956.45 1083.02 53.83 o 34 0 2 13290.01 13035.26 270.14 o 36 0 2 1168.93 1430.37 65.86 o 38 0 2 1703.63 1596.42 116.16 o 40 0 2 2770.93 2557.54 122.76 o 42 0 2 568.91 507.85 48.82 o 44 0 2 274.33 314.17 55.24 o 46 0 2 257.24 315.49 68.58 o 48 0 2 5106.17 5770.97 220.98 o 50 0 2 6463.46 6941.02 357.21 o 52 0 2 195.66 413.09 72.59 o 54 0 2 2571.30 2728.60 140.42 o 56 0 2 43.34 176.56 96.29 o 58 0 2 112.19 306.92 108.72 o 60 0 2 0.29 87.75 98.93 o 62 0 2 770.62 1688.72 244.79 o -63 1 2 1844.44 2028.36 179.58 o -61 1 2 155.51 294.65 65.14 o -59 1 2 16.87 42.45 45.42 o -57 1 2 159.35 242.15 49.55 o -55 1 2 305.11 356.62 52.12 o -53 1 2 4767.13 5438.30 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