#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181109 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/89/2218998.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_2218998_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Patil, P. S.' 'Dharmaprakash, S. M.' 'Chantrapromma, Suchada' _publ_section_title ; 1-(4-Bromophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code FL2206 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1540 _journal_page_last o1541 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.227 _cell_angle_gamma 90.000 _cell_length_a 3.9855 _cell_length_b 10.0681 _cell_length_c 17.5270 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7331 _cod_data_source_file fl2206Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' patil75a_0m in P2(1) (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.45 _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' 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 -13 0 30.95 18.05 10.24 o 1 -12 0 37.95 40.93 8.50 o 2 -12 0 12.36 4.92 9.26 o 1 -11 0 0.61 -1.97 6.41 o 2 -11 0 57.08 58.70 9.45 o 3 -11 0 113.33 98.07 11.95 o 0 -10 0 1148.29 1323.20 67.70 o 1 -10 0 600.09 673.80 27.48 o 2 -10 0 165.35 162.09 12.47 o 3 -10 0 56.56 52.55 9.81 o 1 -9 0 322.86 341.69 14.68 o 2 -9 0 223.21 212.24 11.20 o 3 -9 0 170.76 168.12 12.04 o 4 -9 0 61.06 57.02 11.30 o 0 -8 0 166.57 211.43 14.28 o 1 -8 0 552.76 617.10 17.82 o 2 -8 0 158.77 180.72 10.09 o 3 -8 0 1.59 -5.28 5.99 o 4 -8 0 9.82 7.59 8.65 o 1 -7 0 208.24 211.38 6.60 o 2 -7 0 354.33 344.20 12.47 o 3 -7 0 217.72 212.69 12.61 o 4 -7 0 176.99 179.18 15.88 o 0 -6 0 792.45 875.07 33.42 o 1 -6 0 1181.76 1296.61 27.61 o 2 -6 0 670.90 677.24 20.47 o 3 -6 0 8.92 2.98 5.99 o 4 -6 0 59.09 57.35 8.56 o 1 -5 0 39.14 45.56 2.43 o 2 -5 0 686.91 687.25 16.16 o 3 -5 0 660.65 632.86 19.78 o 4 -5 0 430.72 456.95 22.44 o 5 -5 0 108.33 117.28 19.37 o 0 -4 0 2773.73 3266.78 183.62 o 1 -4 0 2598.29 2835.29 61.27 o 2 -4 0 1664.71 1790.77 38.04 o 3 -4 0 471.06 454.76 14.13 o 4 -4 0 24.68 23.03 8.63 o 5 -4 0 80.42 87.44 11.93 o 1 -3 0 1784.61 1965.23 49.01 o 2 -3 0 528.16 506.30 12.57 o 3 -3 0 1019.16 1071.47 22.08 o 4 -3 0 485.36 516.73 21.86 o 5 -3 0 228.58 240.42 39.21 o 1 -2 0 3516.59 3793.01 86.78 o 2 -2 0 437.92 411.69 11.93 o 3 -2 0 234.29 237.08 7.52 o 4 -2 0 12.84 7.10 4.67 o 5 -2 0 54.66 79.68 12.94 o 1 -1 0 2118.44 2304.79 63.02 o 2 -1 0 2372.22 2345.74 47.76 o 3 -1 0 1044.97 1091.09 25.76 o 4 -1 0 412.41 445.24 16.20 o 5 -1 0 68.46 87.20 19.97 o 1 0 0 2103.80 2158.85 48.48 o 2 0 0 1014.75 1003.17 21.97 o 3 0 0 720.83 738.25 16.20 o 4 0 0 29.45 25.32 7.90 o 5 0 0 20.05 11.25 10.06 o 1 1 0 2442.38 2666.80 56.34 o 2 1 0 2260.69 2298.31 43.30 o 3 1 0 1191.84 1203.76 25.72 o 4 1 0 412.26 456.51 31.82 o 5 1 0 66.41 91.04 18.29 o 0 2 0 365.99 464.71 27.85 o 1 2 0 4176.55 4468.19 152.65 o 2 2 0 337.74 319.24 9.92 o 3 2 0 165.41 175.14 10.22 o 4 2 0 12.82 20.45 10.91 o 5 2 0 41.07 25.67 15.30 o 1 3 0 1795.41 2010.52 110.98 o 3 3 0 904.29 916.78 42.37 o 4 3 0 425.47 419.23 32.01 o 0 4 0 2761.29 3444.75 183.98 o 1 4 0 2731.66 2871.71 158.14 o 2 4 0 1815.63 2000.19 75.24 o 3 4 0 431.34 435.77 34.29 o 1 5 0 88.87 98.62 12.93 o 0 6 0 719.53 784.66 53.25 o 1 6 0 1167.72 1297.96 79.60 o -1 -13 1 17.87 8.69 9.18 o 1 -13 1 73.02 61.70 11.89 o -2 -12 1 104.78 106.77 13.60 o -1 -12 1 521.38 533.34 24.42 o 1 -12 1 202.55 188.72 14.02 o 2 -12 1 197.96 193.28 16.20 o -3 -11 1 119.47 119.82 11.30 o -2 -11 1 310.55 301.49 13.84 o -1 -11 1 72.82 76.00 10.03 o 1 -11 1 105.10 107.66 10.68 o 2 -11 1 197.13 211.90 16.52 o 3 -11 1 91.67 73.82 10.02 o -3 -10 1 18.36 9.28 7.30 o -2 -10 1 107.52 123.54 27.38 o -1 -10 1 146.85 163.96 11.82 o 0 -10 1 525.82 595.12 25.97 o 1 -10 1 171.23 191.37 24.57 o 2 -10 1 64.60 51.67 7.02 o 3 -10 1 0.30 -3.78 6.87 o -4 -9 1 159.26 164.84 14.45 o -3 -9 1 91.96 89.06 15.45 o -2 -9 1 153.07 160.69 9.88 o -1 -9 1 158.17 164.26 12.61 o 0 -9 1 147.95 153.59 9.86 o 1 -9 1 75.76 83.26 7.42 o 2 -9 1 235.20 241.52 12.06 o 3 -9 1 194.74 208.88 13.20 o 4 -9 1 46.57 48.57 11.22 o -4 -8 1 2.73 3.29 10.30 o -3 -8 1 86.02 87.12 11.62 o -2 -8 1 295.08 279.22 14.46 o -1 -8 1 581.27 623.86 26.45 o 0 -8 1 1194.27 1375.29 37.47 o 1 -8 1 797.45 875.40 23.43 o 2 -8 1 232.36 226.62 11.36 o 3 -8 1 122.96 121.25 13.23 o 4 -8 1 1.47 14.25 8.76 o -4 -7 1 134.92 153.23 13.24 o -3 -7 1 437.55 438.43 18.38 o -2 -7 1 280.18 269.30 15.61 o -1 -7 1 112.88 115.56 5.93 o 0 -7 1 142.87 164.01 9.67 o 1 -7 1 359.10 407.64 10.02 o 2 -7 1 686.62 664.66 18.14 o 3 -7 1 403.91 414.96 17.85 o 4 -7 1 144.44 152.82 13.17 o -4 -6 1 66.56 56.26 8.43 o -3 -6 1 104.49 102.54 10.89 o -2 -6 1 766.97 785.68 20.77 o -1 -6 1 725.33 792.96 17.83 o 0 -6 1 1135.83 1290.55 40.93 o 1 -6 1 1820.39 2024.38 38.27 o 2 -6 1 275.24 267.70 9.84 o 3 -6 1 95.26 99.32 9.06 o 4 -6 1 9.29 14.30 7.09 o -5 -5 1 70.94 99.17 13.12 o -4 -5 1 386.25 405.20 27.25 o -3 -5 1 954.52 938.29 30.64 o -2 -5 1 1216.30 1275.77 27.28 o -1 -5 1 403.57 420.04 8.37 o 0 -5 1 136.68 167.14 8.40 o 1 -5 1 45.62 57.09 2.63 o 2 -5 1 87.03 90.63 6.17 o 3 -5 1 239.76 249.01 11.39 o 4 -5 1 626.94 638.56 24.86 o 5 -5 1 104.01 108.03 13.38 o -5 -4 1 20.24 20.99 9.77 o -4 -4 1 95.76 89.13 8.74 o -3 -4 1 299.93 283.97 12.06 o -2 -4 1 1472.77 1542.70 33.22 o -1 -4 1 416.28 432.14 9.22 o 0 -4 1 3350.04 4117.74 121.74 o 1 -4 1 1098.33 1191.12 24.86 o 2 -4 1 121.56 107.71 6.20 o 3 -4 1 279.42 286.82 10.68 o 4 -4 1 19.95 15.81 7.30 o 5 -4 1 63.55 68.11 11.28 o -5 -3 1 91.97 103.84 14.50 o -4 -3 1 366.91 380.61 15.33 o -3 -3 1 774.51 726.01 17.84 o -2 -3 1 1780.15 1853.73 40.81 o -1 -3 1 774.26 837.08 19.12 o 0 -3 1 1030.09 1201.35 36.35 o 1 -3 1 1368.20 1477.09 36.06 o 2 -3 1 1406.35 1434.40 28.98 o 3 -3 1 966.18 934.58 20.18 o 4 -3 1 338.20 367.89 14.89 o 5 -3 1 150.03 160.14 16.94 o -5 -2 1 115.07 110.83 20.09 o -4 -2 1 17.37 16.74 7.04 o -3 -2 1 138.41 151.95 7.32 o -2 -2 1 508.58 513.54 13.78 o -1 -2 1 16757.09 18393.27 349.11 o 0 -2 1 7088.10 8779.56 255.91 o 1 -2 1 3165.29 3518.14 71.48 o 2 -2 1 3628.28 3821.99 75.76 o 3 -2 1 79.70 77.60 4.71 o 4 -2 1 2.91 0.77 4.54 o 5 -2 1 53.96 66.98 12.93 o -5 -1 1 138.25 156.28 15.73 o -4 -1 1 742.13 753.61 24.63 o -3 -1 1 771.05 762.49 19.67 o -2 -1 1 786.25 762.01 16.54 o -1 -1 1 10255.96 10644.50 230.51 o 0 -1 1 82.54 89.55 4.02 o 1 -1 1 1182.08 1255.55 31.22 o 2 -1 1 966.71 963.42 20.19 o 3 -1 1 1171.44 1187.82 27.10 o 4 -1 1 425.43 441.75 16.17 o 5 -1 1 147.41 170.26 16.14 o -5 0 1 13.19 30.04 10.91 o -4 0 1 7.85 9.22 7.34 o -3 0 1 22.47 28.21 3.95 o -2 0 1 595.46 558.95 13.26 o -1 0 1 71.95 60.42 3.35 o 0 0 1 794.41 -0.38 0.19 o 1 0 1 7301.67 7143.10 141.23 o 2 0 1 840.47 799.14 16.38 o 3 0 1 34.56 30.31 3.65 o 4 0 1 84.66 60.60 9.52 o 5 0 1 13.91 8.72 14.48 o -5 1 1 120.93 143.31 21.40 o -4 1 1 578.32 603.29 29.78 o -3 1 1 688.65 669.98 17.11 o -2 1 1 695.89 676.73 16.31 o -1 1 1 9758.08 10235.78 230.52 o 1 1 1 1382.28 1458.14 27.96 o 2 1 1 1052.86 1066.88 20.19 o 3 1 1 1233.20 1225.86 26.91 o 4 1 1 444.55 477.91 22.75 o 5 1 1 137.79 152.01 22.20 o -5 2 1 102.86 102.07 18.54 o -4 2 1 20.85 13.74 10.58 o -3 2 1 177.99 181.91 8.35 o -1 2 1 15857.42 17060.52 679.98 o 0 2 1 8007.42 9622.68 479.67 o 1 2 1 3532.93 3906.42 110.51 o 2 2 1 3549.36 3669.48 82.45 o 3 2 1 76.44 77.24 5.23 o 4 2 1 3.77 -3.16 9.75 o 5 2 1 65.24 87.56 18.31 o -4 3 1 390.53 390.01 28.77 o -3 3 1 752.60 678.65 31.13 o -2 3 1 2069.40 2188.52 60.22 o 0 3 1 1036.62 1210.21 48.42 o 1 3 1 1210.13 1322.16 56.98 o 2 3 1 1563.66 1590.62 40.03 o 3 3 1 971.13 899.19 41.81 o 4 3 1 346.49 316.83 26.93 o 5 3 1 135.41 157.84 21.47 o -2 4 1 1614.25 1744.81 65.69 o -1 4 1 363.41 377.16 29.83 o 0 4 1 3469.72 4337.33 161.73 o 1 4 1 1374.11 1436.57 73.52 o 2 4 1 100.63 90.77 9.70 o 3 4 1 292.20 298.10 27.17 o -1 5 1 419.57 432.21 31.80 o 0 5 1 137.76 170.98 11.59 o 1 5 1 96.82 88.65 12.89 o -1 6 1 681.60 794.81 53.05 o 0 6 1 1131.88 1306.86 77.40 o 1 6 1 1788.83 2014.45 117.97 o 0 7 1 139.78 165.87 19.33 o -1 -13 2 2.20 5.66 9.15 o 1 -13 2 32.06 25.76 10.88 o -2 -12 2 100.87 102.18 19.53 o -1 -12 2 253.96 284.81 16.84 o 1 -12 2 353.30 367.05 19.84 o 2 -12 2 27.63 25.54 10.17 o -3 -11 2 45.03 39.88 8.78 o -2 -11 2 222.40 200.85 11.43 o -1 -11 2 82.19 94.73 10.04 o 1 -11 2 112.71 132.37 11.57 o 2 -11 2 126.19 117.70 9.33 o 3 -11 2 148.06 170.94 12.81 o -3 -10 2 6.09 -3.02 6.57 o -2 -10 2 147.24 143.50 9.44 o -1 -10 2 163.63 189.40 28.60 o 0 -10 2 260.70 293.32 17.33 o 1 -10 2 604.56 670.07 38.05 o 2 -10 2 138.15 146.96 12.35 o 3 -10 2 6.89 11.31 7.52 o -4 -9 2 223.20 224.78 15.69 o -3 -9 2 399.19 427.99 18.81 o -2 -9 2 93.40 100.96 9.14 o -1 -9 2 346.68 348.28 20.25 o 0 -9 2 58.00 62.05 9.52 o 1 -9 2 159.66 166.20 10.32 o 2 -9 2 296.62 302.97 13.57 o 3 -9 2 193.00 193.88 12.81 o 4 -9 2 252.53 292.52 17.83 o -4 -8 2 3.70 4.32 8.06 o -3 -8 2 160.51 145.49 15.91 o -2 -8 2 338.66 352.49 30.89 o -1 -8 2 895.49 936.07 50.68 o 0 -8 2 1639.31 1854.84 58.45 o 1 -8 2 570.44 602.83 19.27 o 2 -8 2 422.74 416.74 22.14 o 3 -8 2 4.09 6.19 6.59 o 4 -8 2 5.11 9.63 8.82 o -4 -7 2 249.17 284.72 16.76 o -3 -7 2 369.58 356.76 19.89 o -2 -7 2 336.23 319.95 15.58 o -1 -7 2 131.94 129.26 5.86 o 0 -7 2 65.31 81.63 7.03 o 1 -7 2 168.74 178.64 7.95 o 2 -7 2 279.99 288.62 14.28 o 3 -7 2 527.21 517.74 20.52 o 4 -7 2 194.48 222.96 15.11 o -4 -6 2 56.37 54.70 8.57 o -3 -6 2 344.40 323.16 18.12 o -2 -6 2 187.84 184.61 7.75 o -1 -6 2 1823.31 2064.13 37.56 o 0 -6 2 1795.63 2106.01 65.45 o 1 -6 2 364.68 367.22 9.89 o 2 -6 2 555.12 614.56 19.95 o 3 -6 2 223.29 216.42 15.11 o 4 -6 2 49.36 54.68 8.30 o -5 -5 2 54.53 67.33 11.92 o -4 -5 2 373.53 381.96 22.32 o -3 -5 2 1312.23 1290.40 39.67 o -2 -5 2 305.75 278.46 9.41 o -1 -5 2 970.58 1039.92 19.46 o 0 -5 2 294.98 355.21 13.07 o 1 -5 2 1108.09 1275.46 29.13 o 2 -5 2 391.44 382.03 12.17 o 3 -5 2 377.54 374.39 14.23 o 4 -5 2 190.28 216.00 14.17 o 5 -5 2 79.80 94.74 12.75 o -5 -4 2 44.87 37.52 10.25 o -4 -4 2 27.96 19.87 6.89 o -3 -4 2 101.04 92.49 9.48 o -2 -4 2 2575.34 2655.30 52.92 o -1 -4 2 1903.86 2077.55 35.43 o 0 -4 2 2542.77 2924.89 85.54 o 1 -4 2 2706.85 2996.54 63.48 o 2 -4 2 326.08 322.28 9.27 o 3 -4 2 160.50 180.46 8.51 o 4 -4 2 12.11 11.94 7.12 o 5 -4 2 37.99 27.01 9.98 o -5 -3 2 95.63 107.33 14.96 o -4 -3 2 466.66 495.28 25.32 o -3 -3 2 482.07 436.29 13.97 o -2 -3 2 2516.88 2523.66 49.87 o -1 -3 2 656.39 697.23 13.62 o 0 -3 2 22.35 28.06 2.13 o 1 -3 2 32.48 33.97 2.72 o 2 -3 2 613.26 599.84 14.49 o 3 -3 2 648.07 666.89 15.75 o 4 -3 2 464.56 506.41 17.93 o 5 -3 2 215.44 210.68 26.38 o -5 -2 2 8.89 5.65 10.31 o -4 -2 2 18.17 19.40 5.20 o -3 -2 2 229.62 229.98 8.32 o -2 -2 2 1003.61 960.25 24.43 o -1 -2 2 1781.94 1904.37 37.53 o 0 -2 2 5547.93 6348.97 120.93 o 1 -2 2 2271.35 2194.37 51.38 o 2 -2 2 1566.28 1597.57 35.14 o 3 -2 2 86.78 89.69 5.07 o 4 -2 2 11.82 5.32 4.24 o 5 -2 2 12.36 17.62 17.74 o -5 -1 2 241.94 258.22 24.83 o -4 -1 2 251.97 248.79 12.30 o -3 -1 2 556.72 541.74 15.83 o -2 -1 2 1887.83 1873.82 40.04 o -1 -1 2 2145.92 2176.25 52.78 o 0 -1 2 1297.02 1412.55 30.46 o 1 -1 2 8.50 11.55 2.29 o 2 -1 2 1464.67 1386.66 26.28 o 3 -1 2 863.65 859.07 20.34 o 4 -1 2 435.34 460.74 16.68 o 5 -1 2 183.10 202.70 17.02 o -5 0 2 52.63 65.55 18.53 o -4 0 2 47.76 38.95 8.77 o -3 0 2 16.13 13.20 3.51 o -2 0 2 706.73 688.13 19.00 o -1 0 2 78.34 71.65 2.79 o 0 0 2 581.84 561.87 21.49 o 1 0 2 8215.13 8809.48 173.86 o 2 0 2 867.67 812.70 16.66 o 3 0 2 214.55 216.67 7.90 o 4 0 2 1.28 1.71 6.97 o 5 0 2 74.13 84.38 12.81 o -5 1 2 261.78 275.28 27.51 o -4 1 2 308.14 316.67 19.89 o -3 1 2 559.52 538.36 17.28 o -2 1 2 1995.05 1998.86 40.11 o -1 1 2 2493.77 2496.20 47.40 o 1 1 2 11.42 19.09 1.58 o 2 1 2 1325.89 1307.29 26.02 o 3 1 2 859.95 847.08 21.47 o 4 1 2 473.58 506.64 35.38 o 5 1 2 163.77 161.40 22.84 o -5 2 2 3.79 2.73 13.64 o -4 2 2 14.65 2.45 10.27 o -3 2 2 241.44 229.90 11.49 o -2 2 2 1144.54 1083.05 29.28 o -1 2 2 1694.23 1701.03 104.34 o 1 2 2 2452.05 2444.36 51.15 o 2 2 2 1750.31 1766.04 38.38 o 3 2 2 115.43 115.77 6.13 o 4 2 2 12.83 15.02 10.65 o 5 2 2 25.11 28.47 15.56 o -3 3 2 443.88 453.93 32.82 o -2 3 2 2065.57 2203.46 72.47 o -1 3 2 712.07 732.50 43.83 o 1 3 2 57.02 61.48 6.18 o 2 3 2 607.57 598.53 18.06 o 3 3 2 724.56 692.86 34.32 o 4 3 2 460.35 504.96 34.47 o 5 3 2 211.98 239.04 24.26 o -2 4 2 2159.05 2313.31 147.75 o -1 4 2 1913.91 2059.48 117.89 o 1 4 2 2303.11 2620.48 162.17 o 2 4 2 302.98 293.32 18.45 o 3 4 2 181.97 191.24 22.64 o -1 5 2 926.36 1004.51 64.09 o 0 5 2 304.14 261.60 22.83 o 1 5 2 1110.96 1233.74 76.44 o -1 6 2 1858.20 2135.75 121.18 o 0 6 2 2069.89 2369.98 123.65 o 0 7 2 63.16 75.63 13.42 o -1 -13 3 45.47 51.58 11.35 o 1 -13 3 80.71 85.45 14.38 o -2 -12 3 7.23 7.48 9.34 o -1 -12 3 151.48 154.51 12.59 o 1 -12 3 54.26 55.10 9.74 o 2 -12 3 199.04 181.30 16.55 o -3 -11 3 109.31 88.75 10.24 o -2 -11 3 137.50 140.54 9.72 o -1 -11 3 86.59 93.33 14.16 o 1 -11 3 246.19 251.92 24.92 o 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