#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208723.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_2208723_Fobs loop_ _publ_author_name 'Rosli, Mohd Mustaqim' 'Patil, P. S.' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Dharmaprakash, S. M.' 'Karthikeyan, M. S.' _publ_section_title ; 1-(4-Bromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code SJ2017 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1460 _journal_page_last o1462 _journal_volume 62 _journal_year 2006 _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 103.001 _cell_angle_gamma 90.000 _cell_length_a 34.1239 _cell_length_b 4.6292 _cell_length_c 19.0194 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.6614 _[local]_cod_data_source_file sj2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' patil11b in C2/c 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 551.33 _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 18979.52 0.51 4.36 o 4 0 0 612.39 706.24 30.49 o 6 0 0 10557.78 11162.34 242.64 o 8 0 0 2783.86 3049.26 93.34 o 10 0 0 83017.70 89669.09 1804.42 o 12 0 0 84700.27 88209.28 2203.73 o 14 0 0 5673.32 5135.05 211.02 o 16 0 0 8999.43 9920.34 249.46 o 18 0 0 792.95 882.26 102.71 o 20 0 0 680.90 769.54 61.15 o 22 0 0 12059.78 12114.95 242.57 o 24 0 0 21626.92 21732.21 366.12 o 26 0 0 26484.92 26335.50 404.91 o 28 0 0 4874.40 4708.85 138.36 o 30 0 0 155.95 118.11 74.44 o 32 0 0 266.15 178.11 81.21 o 34 0 0 2056.31 2582.20 284.07 o 36 0 0 12695.43 12333.41 331.78 o 38 0 0 10196.13 10507.65 351.44 o 40 0 0 3932.61 4007.50 365.45 o 42 0 0 98.12 231.13 224.56 o 44 0 0 2010.13 2542.56 364.99 o 46 0 0 432.83 503.22 263.67 o 48 0 0 5301.95 5410.25 1268.65 o 50 0 0 2289.22 1774.66 321.34 o 1 1 0 34644.00 31828.42 434.84 o 3 1 0 5126.32 4785.59 77.08 o 5 1 0 126360.52 119926.47 1694.35 o 7 1 0 45478.00 44154.06 761.17 o 9 1 0 15003.65 14578.53 251.09 o 11 1 0 25.18 15.24 29.62 o 13 1 0 10.94 -58.84 29.42 o 15 1 0 1758.17 2313.29 62.60 o 17 1 0 13750.83 14245.13 179.17 o 19 1 0 7103.80 6559.66 103.12 o 21 1 0 4501.92 4223.10 83.26 o 23 1 0 605.94 573.20 44.92 o 25 1 0 932.50 1034.31 53.24 o 27 1 0 554.28 476.68 46.48 o 29 1 0 9506.66 9908.98 167.42 o 31 1 0 9369.20 9643.67 168.69 o 33 1 0 286.87 370.08 70.61 o 35 1 0 3930.40 4025.07 123.02 o 37 1 0 274.05 217.74 79.58 o 39 1 0 541.15 332.20 91.78 o 41 1 0 2337.20 2348.74 170.51 o 43 1 0 1228.41 1448.06 236.49 o 45 1 0 1818.66 1614.93 181.93 o 47 1 0 1079.48 1340.60 199.63 o 49 1 0 179.72 209.87 183.38 o 0 2 0 1729.56 1695.16 101.01 o 2 2 0 273.97 278.00 37.42 o 4 2 0 3053.79 2982.58 66.57 o 6 2 0 2034.55 2210.23 112.57 o 8 2 0 246.45 279.32 38.57 o 10 2 0 1168.18 1422.01 43.99 o 12 2 0 896.93 1143.16 42.79 o 14 2 0 1837.95 2034.78 53.43 o 16 2 0 111.04 132.51 34.23 o 18 2 0 470.86 638.40 44.91 o 20 2 0 1356.68 1490.41 73.65 o 22 2 0 372.88 425.84 44.97 o 24 2 0 565.09 662.66 70.70 o 26 2 0 3466.59 3189.22 81.63 o 28 2 0 21.94 -33.84 47.89 o 30 2 0 2407.21 2341.93 84.25 o 32 2 0 414.23 389.55 63.61 o 34 2 0 12.90 -39.56 74.51 o 36 2 0 277.07 177.89 82.29 o 38 2 0 995.63 979.11 105.05 o 40 2 0 8.04 -186.25 106.45 o 42 2 0 90.41 -177.29 114.39 o 44 2 0 278.41 86.00 123.57 o 46 2 0 86.90 -177.81 136.61 o 48 2 0 7.51 -55.89 139.17 o 1 3 0 448.64 409.15 28.79 o 3 3 0 13592.27 13091.13 152.59 o 5 3 0 14494.49 13656.30 167.50 o 7 3 0 10891.60 10319.81 139.88 o 9 3 0 10923.44 9957.48 137.87 o 11 3 0 1025.63 1114.15 55.94 o 13 3 0 379.00 295.26 46.83 o 15 3 0 5472.04 5421.13 93.55 o 17 3 0 10032.00 9841.97 147.33 o 19 3 0 8130.08 7910.67 130.26 o 21 3 0 9979.40 9443.54 149.65 o 23 3 0 762.33 944.81 64.41 o 25 3 0 973.00 862.96 68.00 o 27 3 0 4110.66 3915.69 105.52 o 29 3 0 4771.21 4954.08 119.73 o 31 3 0 3842.44 3981.75 114.65 o 33 3 0 3770.49 3724.30 153.46 o 35 3 0 1489.48 1679.69 126.62 o 37 3 0 198.91 152.03 124.27 o 39 3 0 130.65 -187.21 123.29 o 41 3 0 699.46 794.06 165.44 o 43 3 0 1355.92 1236.47 181.28 o 45 3 0 3867.39 3613.70 394.99 o 0 4 0 6457.07 6053.77 154.97 o 2 4 0 8490.35 8467.67 138.16 o 4 4 0 5192.76 4919.73 96.68 o 6 4 0 98.88 15.30 43.12 o 8 4 0 4114.78 3948.26 85.76 o 10 4 0 8300.04 8477.92 138.15 o 12 4 0 1519.07 1684.82 91.79 o 14 4 0 13331.41 13582.98 205.81 o 16 4 0 4297.84 4512.35 103.20 o 18 4 0 75.06 -64.81 59.07 o 20 4 0 827.97 854.47 76.41 o 22 4 0 5003.05 4923.59 123.48 o 24 4 0 6963.28 7028.52 150.92 o 26 4 0 5817.76 5906.06 202.05 o 28 4 0 1092.16 1116.65 107.80 o 30 4 0 1448.88 1546.89 107.39 o 32 4 0 360.63 221.95 95.76 o 34 4 0 711.85 510.41 120.67 o 36 4 0 576.32 515.94 108.62 o 38 4 0 1170.48 1117.94 129.44 o 40 4 0 1364.17 1255.45 193.98 o 1 5 0 185.52 56.39 70.56 o 3 5 0 35.56 -85.41 57.68 o 5 5 0 178.11 190.33 59.12 o 7 5 0 608.25 618.46 63.19 o 9 5 0 572.88 646.57 69.33 o 11 5 0 20.18 83.13 64.02 o 13 5 0 336.85 298.52 70.00 o 15 5 0 2148.18 2307.99 103.79 o 17 5 0 692.02 797.78 81.39 o 19 5 0 624.48 800.26 100.59 o 21 5 0 1348.56 1550.42 115.49 o 23 5 0 150.53 237.00 101.68 o 25 5 0 111.44 99.16 102.53 o 27 5 0 452.00 386.90 114.46 o 29 5 0 8.99 -112.79 132.05 o 31 5 0 510.52 430.88 137.83 o 33 5 0 208.35 219.28 131.75 o 35 5 0 281.92 95.80 132.99 o 0 6 0 2091.03 2189.99 182.71 o 2 6 0 1423.73 1414.54 170.79 o 4 6 0 79.12 -32.32 117.06 o 6 6 0 59.99 -48.47 104.73 o 8 6 0 531.93 641.85 119.42 o 10 6 0 121.27 84.01 102.11 o 12 6 0 24.83 -126.60 100.42 o 14 6 0 11.87 -154.92 104.98 o 16 6 0 84.46 -6.97 111.99 o 18 6 0 15.35 -152.83 97.87 o 20 6 0 38.72 -6.96 116.27 o 22 6 0 49.88 13.23 110.98 o 24 6 0 528.65 481.24 129.03 o -49 1 1 1033.82 940.17 196.73 o -47 1 1 3367.56 3363.39 232.46 o -45 1 1 2417.97 2591.88 187.60 o -43 1 1 1596.08 1437.46 159.96 o -41 1 1 194.45 38.55 92.50 o -39 1 1 90.95 104.96 81.74 o -37 1 1 5461.69 5280.49 137.03 o -35 1 1 2607.82 2959.38 109.00 o -33 1 1 5804.23 5904.18 134.03 o -31 1 1 1165.85 1362.51 84.06 o -29 1 1 105.81 -64.89 54.85 o -27 1 1 165.85 105.85 40.33 o -25 1 1 8983.57 8979.37 128.83 o -23 1 1 6773.84 6609.87 106.60 o -21 1 1 15598.99 16229.50 206.54 o -19 1 1 13072.75 13174.22 195.77 o -17 1 1 1894.45 2248.71 57.52 o -15 1 1 20557.54 22347.54 304.06 o -13 1 1 937.36 1386.57 58.42 o -11 1 1 3065.83 2755.14 76.72 o -9 1 1 22874.84 23826.82 392.02 o -7 1 1 750.76 702.96 33.34 o -5 1 1 402.69 439.05 52.68 o -3 1 1 8214.32 7426.44 103.25 o -1 1 1 587.10 613.55 24.16 o 1 1 1 12251.65 10864.32 184.47 o 3 1 1 76627.99 70047.11 995.94 o 5 1 1 45475.93 41798.54 733.21 o 7 1 1 5274.54 5161.95 136.78 o 9 1 1 3261.35 3563.34 94.95 o 11 1 1 4407.65 4388.94 114.45 o 13 1 1 23131.82 23389.75 334.24 o 15 1 1 26530.70 27050.14 341.93 o 17 1 1 12982.25 12248.55 158.81 o 19 1 1 9388.84 9228.50 131.11 o 21 1 1 3.08 16.98 35.92 o 23 1 1 6372.88 6263.90 100.87 o 25 1 1 3560.86 3596.94 75.33 o 27 1 1 4142.87 4216.38 89.62 o 29 1 1 28328.93 27933.00 363.46 o 31 1 1 1423.56 1612.32 117.93 o 33 1 1 2514.90 2358.44 115.04 o 35 1 1 523.98 419.23 79.68 o 37 1 1 2584.52 2895.34 115.30 o 39 1 1 6768.41 6461.53 166.16 o 41 1 1 4915.38 5005.75 190.66 o 43 1 1 773.54 746.57 153.29 o 45 1 1 70.85 -256.21 144.67 o 47 1 1 123.39 229.34 181.13 o 49 1 1 522.95 449.00 194.04 o -48 2 1 1621.10 1739.66 171.26 o -46 2 1 443.20 215.41 142.62 o -44 2 1 358.23 235.93 123.15 o -42 2 1 6512.85 6021.09 190.92 o -40 2 1 5850.83 5444.74 176.16 o -38 2 1 1514.60 1498.20 119.71 o -36 2 1 340.49 180.63 80.68 o -34 2 1 209.53 146.47 76.60 o -32 2 1 5898.39 5830.83 113.49 o -30 2 1 13356.47 12739.92 182.53 o -28 2 1 6484.23 6808.48 119.70 o -26 2 1 7059.83 7510.40 122.98 o -24 2 1 3947.78 3856.66 84.62 o -22 2 1 213.83 237.54 40.71 o -20 2 1 12089.66 11490.31 161.67 o -18 2 1 5099.79 4525.23 86.00 o -16 2 1 30893.43 31185.39 363.81 o -14 2 1 7924.02 7149.84 98.07 o -12 2 1 2931.30 2565.03 56.16 o -10 2 1 673.90 769.46 40.98 o -8 2 1 398.67 382.84 42.87 o -6 2 1 16601.40 14290.91 270.71 o -4 2 1 10623.45 8726.49 138.96 o -2 2 1 22957.94 19856.98 319.87 o 0 2 1 14421.45 11986.66 309.66 o 2 2 1 654.13 678.00 37.45 o 4 2 1 3219.11 2943.57 99.71 o 6 2 1 29173.63 27099.93 335.40 o 8 2 1 48112.81 46185.30 556.62 o 10 2 1 38097.77 36519.25 391.38 o 12 2 1 24441.23 24237.84 262.28 o 14 2 1 416.22 386.55 35.57 o 16 2 1 750.66 893.26 55.20 o 18 2 1 2829.66 2425.72 55.42 o 20 2 1 22095.88 21346.03 253.84 o 22 2 1 16246.31 15359.98 186.90 o 24 2 1 8449.62 8249.63 128.74 o 26 2 1 1924.21 1944.44 74.70 o 28 2 1 179.15 109.17 51.88 o 30 2 1 7366.84 6751.84 125.69 o 32 2 1 8919.49 9060.89 161.21 o 34 2 1 12771.96 12322.32 218.42 o 36 2 1 5307.94 4963.74 149.92 o 38 2 1 583.51 470.52 100.88 o 40 2 1 320.96 152.98 112.13 o 42 2 1 215.07 49.48 118.34 o 44 2 1 2804.33 2781.00 163.77 o 46 2 1 2736.51 2673.03 168.33 o -45 3 1 59.50 -113.56 316.32 o -43 3 1 665.55 487.90 190.34 o -41 3 1 62.12 -141.47 134.01 o -39 3 1 1323.44 1575.25 166.05 o -37 3 1 2457.73 2763.47 165.21 o -35 3 1 466.37 284.27 85.48 o -33 3 1 1322.42 1333.71 95.14 o -31 3 1 207.63 165.00 68.84 o -29 3 1 28.01 12.21 62.81 o -27 3 1 751.08 744.90 69.05 o -25 3 1 2450.39 2617.69 88.86 o -23 3 1 4125.58 4199.72 98.61 o -21 3 1 2545.92 2972.85 111.41 o -19 3 1 42.74 -6.45 44.90 o -17 3 1 2482.12 2693.68 79.22 o -15 3 1 841.25 900.76 48.55 o -13 3 1 2197.46 2472.75 87.68 o -11 3 1 11512.43 10282.97 138.58 o -9 3 1 73.99 39.66 25.92 o -7 3 1 2733.19 2566.47 73.58 o -5 3 1 1529.08 1448.63 44.66 o -3 3 1 1515.76 1575.82 43.98 o -1 3 1 14916.56 14554.82 162.09 o 1 3 1 4485.08 3989.33 71.43 o 3 3 1 505.19 413.18 39.21 o 5 3 1 13136.89 12520.78 195.23 o 7 3 1 2947.75 2804.46 64.58 o 9 3 1 139.80 72.64 30.66 o 11 3 1 1168.25 1118.68 57.53 o 13 3 1 2466.73 2528.20 67.47 o 15 3 1 6537.72 6441.49 99.06 o 17 3 1 2822.02 2905.75 77.01 o 19 3 1 1743.65 1972.25 71.56 o 21 3 1 237.95 310.91 54.38 o 23 3 1 25.66 -29.55 53.54 o 25 3 1 1152.38 1240.66 74.77 o 27 3 1 4565.86 4486.32 112.40 o 29 3 1 1582.60 1662.07 87.18 o 31 3 1 482.23 511.87 76.58 o 33 3 1 873.23 942.53 89.97 o 35 3 1 71.65 15.54 82.50 o 37 3 1 577.27 508.98 130.78 o 39 3 1 2334.68 2359.18 167.58 o 41 3 1 46.49 -20.53 152.12 o 43 3 1 1662.97 1522.01 187.85 o -40 4 1 531.37 717.11 169.91 o -38 4 1 27.74 -74.47 109.39 o -36 4 1 6.07 29.50 105.23 o -34 4 1 12.81 -186.08 93.04 o -32 4 1 75.94 -7.45 85.00 o -30 4 1 178.91 -119.25 83.51 o -28 4 1 270.38 205.22 82.44 o -26 4 1 476.93 491.65 78.67 o -24 4 1 52.35 30.30 70.89 o -22 4 1 31.32 -44.50 66.23 o -20 4 1 130.46 110.66 64.80 o -18 4 1 27.10 68.93 58.51 o -16 4 1 1260.74 1382.76 77.86 o -14 4 1 2573.59 2982.41 94.78 o -12 4 1 4436.14 4444.35 105.95 o -10 4 1 673.64 891.49 58.06 o -8 4 1 1102.47 1143.05 65.73 o -6 4 1 168.77 192.89 45.32 o -4 4 1 2672.52 2700.17 78.49 o -2 4 1 263.31 290.97 37.40 o 0 4 1 28.25 -40.92 34.20 o 2 4 1 392.92 334.23 44.23 o 4 4 1 8.41 -65.52 43.90 o 6 4 1 1600.93 1626.52 64.16 o 8 4 1 2213.15 2261.37 70.47 o 10 4 1 542.10 571.40 54.05 o 12 4 1 353.39 421.31 62.37 o 14 4 1 425.19 492.01 64.97 o 16 4 1 50.94 36.71 55.46 o 18 4 1 65.67 44.85 64.47 o 20 4 1 1356.94 1342.08 84.70 o 22 4 1 316.64 283.08 86.02 o 24 4 1 2.19 17.44 73.02 o 26 4 1 27.94 -1.95 81.50 o 28 4 1 145.55 97.71 77.11 o 30 4 1 367.86 211.33 90.28 o 32 4 1 2074.32 2245.87 124.51 o 34 4 1 694.35 610.79 108.59 o 36 4 1 21.68 -173.04 106.21 o 38 4 1 185.15 131.53 109.08 o 40 4 1 28.84 0.72 160.51 o -35 5 1 1123.02 719.98 150.99 o -33 5 1 793.38 923.16 148.50 o -31 5 1 50.87 -122.67 124.48 o -29 5 1 146.02 -22.43 121.98 o -27 5 1 81.55 26.22 106.70 o -25 5 1 888.63 908.34 123.71 o -23 5 1 3886.26 4139.44 189.32 o -21 5 1 1600.06 1637.60 114.38 o -19 5 1 1258.11 1530.36 135.09 o -17 5 1 89.61 88.34 83.33 o -15 5 1 33.54 -88.20 72.64 o -13 5 1 1350.93 1389.22 84.33 o -11 5 1 1518.25 1521.17 93.63 o -9 5 1 1377.46 1487.35 78.25 o -7 5 1 213.20 127.30 57.66 o -5 5 1 222.26 167.95 56.26 o -3 5 1 46.88 28.18 61.73 o -1 5 1 843.44 796.05 79.12 o 1 5 1 2435.90 2619.23 161.16 o 3 5 1 4464.79 4423.68 116.27 o 5 5 1 5402.87 5659.25 137.64 o 7 5 1 14.85 -107.09 53.55 o 9 5 1 2.50 -13.24 61.36 o 11 5 1 65.94 -15.95 64.32 o 13 5 1 4979.71 5149.58 123.23 o 15 5 1 5857.42 6406.09 145.56 o 17 5 1 298.06 327.97 72.19 o 19 5 1 149.34 252.40 84.68 o 21 5 1 1318.97 1469.43 111.92 o 23 5 1 862.87 920.51 117.66 o 25 5 1 2318.94 2657.78 136.07 o 27 5 1 2453.85 2664.91 188.07 o 29 5 1 1151.37 1651.04 187.96 o 31 5 1 537.36 474.23 131.26 o 33 5 1 87.97 -54.04 140.28 o -26 6 1 1308.22 1404.95 215.37 o -24 6 1 181.40 253.61 121.29 o -22 6 1 708.54 531.32 119.02 o -20 6 1 30.79 -44.46 97.67 o -18 6 1 606.61 513.05 112.02 o -16 6 1 1646.71 1739.89 134.88 o -14 6 1 636.61 759.79 108.82 o -12 6 1 173.41 154.53 98.46 o -10 6 1 3.54 -115.03 89.95 o -8 6 1 153.41 81.47 103.39 o -6 6 1 467.99 402.28 103.00 o -4 6 1 758.40 692.83 125.58 o -2 6 1 1091.16 1028.03 110.90 o 0 6 1 583.57 591.48 124.29 o 2 6 1 121.93 -83.68 112.35 o 4 6 1 87.48 112.48 89.47 o 6 6 1 1219.75 1178.62 134.29 o 8 6 1 732.64 787.81 109.82 o 10 6 1 1921.59 2109.86 130.91 o 12 6 1 790.46 956.74 119.14 o 14 6 1 218.99 213.86 112.52 o 16 6 1 187.01 61.13 98.69 o 18 6 1 269.50 208.59 104.88 o 20 6 1 336.63 432.28 125.19 o 22 6 1 2265.54 2557.83 157.14 o 24 6 1 175.55 178.11 133.19 o -50 0 2 1.64 327.42 312.87 o -48 0 2 1541.31 984.52 275.85 o -46 0 2 3125.39 2998.96 337.82 o -44 0 2 6810.44 6089.91 375.12 o -42 0 2 7821.70 7759.72 397.46 o -40 0 2 2206.15 2007.65 193.61 o -38 0 2 1051.09 992.51 244.57 o -36 0 2 2237.80 2310.10 153.04 o -34 0 2 11053.31 10887.45 258.32 o -32 0 2 15655.33 15981.70 305.22 o -30 0 2 13192.53 13992.60 271.53 o -28 0 2 15624.54 15815.84 291.72 o -26 0 2 207.84 147.68 61.30 o -24 0 2 3691.41 3853.70 115.01 o -22 0 2 14588.69 14925.94 285.39 o -20 0 2 59734.62 69421.84 1126.81 o -18 0 2 62462.37 69217.45 1412.72 o -16 0 2 25788.21 27942.76 605.31 o -14 0 2 20439.22 23393.05 508.89 o -12 0 2 9760.76 11233.47 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