#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233796.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_2233796_Fobs loop_ _publ_author_name 'Escobar, Carlos A.' 'Trujillo, Alexander' 'Howard, Judith A. K.' 'Fuentealba, Mauricio' _publ_section_title ; (E)-1-(3-Bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code FJ2515 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o887 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.219 _cell_angle_gamma 90.000 _cell_length_a 12.7946 _cell_length_b 3.9373 _cell_length_c 29.8209 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7323 _cod_data_source_file fj2515Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.47 _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+1/2' '-x, -y, -z' 'x, -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 7581.74 7850.50 94.95 o 3 0 0 853.88 934.27 29.09 o 4 0 0 23568.00 24532.30 449.97 o 5 0 0 1290.66 1241.96 32.94 o 6 0 0 3032.27 3039.13 89.78 o 7 0 0 36.84 25.75 16.65 o 8 0 0 3615.49 3445.73 90.82 o 9 0 0 3593.36 3535.74 97.20 o 10 0 0 2556.94 2616.64 87.10 o 11 0 0 2.83 31.45 20.86 o 12 0 0 1256.96 1347.88 69.06 o 13 0 0 1397.23 1412.41 98.80 o 14 0 0 982.08 1100.97 93.05 o 15 0 0 281.60 283.29 78.71 o 16 0 0 374.79 449.75 97.21 o 1 1 0 19869.32 19805.73 137.54 o 2 1 0 3155.68 3174.51 38.30 o 3 1 0 5604.00 5663.05 62.04 o 4 1 0 331.45 344.81 13.01 o 5 1 0 1649.03 1646.78 50.33 o 6 1 0 3445.48 3431.75 57.16 o 7 1 0 1745.72 1768.82 50.21 o 8 1 0 590.61 514.05 31.59 o 9 1 0 1402.73 1276.20 46.01 o 10 1 0 1738.55 1618.94 54.81 o 11 1 0 1373.95 1430.86 54.14 o 12 1 0 18.25 69.17 20.94 o 13 1 0 0.59 33.62 32.85 o 14 1 0 89.00 189.34 38.81 o 15 1 0 60.10 22.84 34.87 o 0 2 0 21.90 42.12 7.89 o 1 2 0 1188.74 1178.92 17.36 o 2 2 0 5.47 19.70 5.30 o 3 2 0 912.68 1003.77 22.63 o 4 2 0 1249.37 1295.38 26.09 o 5 2 0 764.17 759.00 22.36 o 6 2 0 17.47 16.94 9.02 o 7 2 0 1.37 32.56 11.50 o 8 2 0 199.11 230.71 26.31 o 9 2 0 34.18 106.95 22.92 o 10 2 0 145.40 147.11 25.29 o 11 2 0 7.97 49.56 27.49 o 12 2 0 643.84 665.02 56.96 o 13 2 0 71.16 33.18 32.92 o 14 2 0 92.33 156.28 48.00 o 15 2 0 25.70 158.33 73.04 o 1 3 0 3110.56 3075.80 43.62 o 2 3 0 4808.66 4775.76 56.30 o 3 3 0 706.61 682.91 22.18 o 4 3 0 62.65 83.16 13.26 o 5 3 0 292.08 297.03 25.82 o 6 3 0 2968.54 2751.85 89.85 o 7 3 0 2331.72 2320.15 80.07 o 8 3 0 256.00 224.34 31.26 o 9 3 0 714.29 712.52 50.56 o 10 3 0 2159.92 2124.57 88.36 o 11 3 0 1875.50 1812.51 86.02 o 12 3 0 502.20 578.03 76.71 o 0 4 0 1860.44 1879.99 104.95 o 1 4 0 511.54 568.46 41.66 o 2 4 0 86.75 113.69 20.27 o 3 4 0 1211.65 1144.71 51.77 o 4 4 0 811.89 875.83 46.45 o 5 4 0 219.57 295.53 34.37 o 6 4 0 240.73 252.96 34.52 o 7 4 0 46.95 72.75 25.81 o 8 4 0 638.13 606.12 59.35 o 9 4 0 639.47 684.60 72.07 o 10 4 0 152.64 231.09 75.87 o 1 5 0 19.74 92.62 32.36 o 2 5 0 3.69 11.19 28.25 o 3 5 0 9.86 -34.46 49.58 o -15 1 1 49.58 122.69 47.57 o -14 1 1 271.10 304.20 38.54 o -13 1 1 1201.35 1189.58 84.14 o -12 1 1 1593.59 1511.44 69.61 o -11 1 1 303.14 297.21 27.07 o -10 1 1 106.39 79.61 16.72 o -9 1 1 4943.98 4853.63 91.23 o -8 1 1 5086.77 5024.65 99.84 o -7 1 1 1662.88 1822.95 49.84 o -6 1 1 273.96 277.48 18.04 o -5 1 1 12928.04 13441.82 188.71 o -4 1 1 4377.08 4605.98 58.56 o -3 1 1 2558.29 2555.25 36.71 o -2 1 1 2417.82 2502.54 26.11 o -1 1 1 922.21 948.31 13.57 o 0 1 1 1373.39 1359.28 15.56 o 1 1 1 6205.66 6390.49 63.84 o 2 1 1 9684.64 9863.16 88.10 o 3 1 1 1604.94 1682.73 24.10 o 4 1 1 5784.66 5888.62 76.12 o 5 1 1 3718.81 3772.71 55.50 o 6 1 1 898.70 844.78 31.06 o 7 1 1 460.19 457.75 32.83 o 8 1 1 675.63 669.40 37.16 o 9 1 1 5577.13 5536.88 128.34 o 10 1 1 3349.70 3412.48 81.08 o 11 1 1 559.59 497.01 34.06 o 12 1 1 758.67 789.99 49.81 o 13 1 1 1153.83 1217.81 65.38 o 14 1 1 1107.30 1273.20 70.18 o 15 1 1 2.63 -42.13 42.13 o -15 2 1 2031.86 1860.89 169.85 o -14 2 1 284.73 305.95 57.58 o -13 2 1 259.70 254.18 41.84 o -12 2 1 220.23 280.49 41.20 o -11 2 1 2167.16 2114.80 92.02 o -10 2 1 1051.14 1056.84 50.62 o -9 2 1 2796.24 2777.44 84.34 o -8 2 1 300.53 268.78 27.42 o -7 2 1 4997.04 4917.07 65.66 o -6 2 1 1873.64 1873.16 52.41 o -5 2 1 2049.62 2075.70 35.79 o -4 2 1 1.33 11.98 4.80 o -3 2 1 2684.09 2616.57 38.06 o -2 2 1 5011.64 4724.05 50.76 o -1 2 1 5495.20 5376.89 44.35 o 0 2 1 26.06 16.09 4.61 o 1 2 1 2606.57 2563.31 27.45 o 2 2 1 2929.65 2848.32 38.26 o 3 2 1 9227.39 9055.56 90.43 o 4 2 1 1923.22 1852.94 25.97 o 5 2 1 601.62 654.83 20.45 o 6 2 1 1416.15 1368.16 36.94 o 7 2 1 2771.21 2761.39 58.17 o 8 2 1 3239.50 3219.37 72.65 o 9 2 1 438.00 489.56 38.17 o 10 2 1 1555.35 1467.71 73.84 o 11 2 1 3644.91 3641.37 123.41 o 12 2 1 1337.28 1398.34 92.59 o 13 2 1 23.17 9.64 26.79 o 14 2 1 632.92 623.46 97.13 o -13 3 1 56.24 148.71 64.44 o -12 3 1 708.43 692.42 106.64 o -11 3 1 48.95 44.13 28.27 o -10 3 1 16.44 76.99 26.00 o -9 3 1 76.52 99.73 25.52 o -8 3 1 110.30 117.00 23.82 o -7 3 1 16.92 50.93 18.52 o -6 3 1 30.39 43.21 16.96 o -5 3 1 20.82 66.33 15.97 o -4 3 1 15.73 39.27 9.32 o -3 3 1 15.90 43.62 8.77 o -2 3 1 6.27 22.72 6.95 o -1 3 1 17.79 29.04 6.61 o 0 3 1 23.82 43.45 7.18 o 1 3 1 598.95 633.93 17.77 o 2 3 1 135.24 137.39 12.25 o 3 3 1 554.45 604.91 30.04 o 4 3 1 172.78 225.54 17.68 o 5 3 1 24.19 50.30 15.04 o 6 3 1 235.78 249.81 28.94 o 7 3 1 103.66 111.85 34.96 o 8 3 1 0.91 9.42 19.11 o 9 3 1 514.88 521.53 44.23 o 10 3 1 746.71 733.98 58.89 o 11 3 1 3.69 24.93 25.37 o 12 3 1 100.82 152.20 41.87 o -10 4 1 517.16 569.28 112.23 o -9 4 1 38.76 97.76 35.00 o -8 4 1 117.53 64.22 27.79 o -7 4 1 220.05 252.09 34.35 o -6 4 1 2069.48 2182.61 87.36 o -5 4 1 727.08 730.66 44.47 o -4 4 1 177.67 203.21 26.30 o -3 4 1 1955.87 2020.26 67.57 o -2 4 1 1099.53 1092.71 56.62 o -1 4 1 721.39 624.12 42.81 o 0 4 1 13.56 25.82 16.07 o 1 4 1 496.77 474.63 37.90 o 2 4 1 585.43 641.74 38.41 o 3 4 1 1097.01 1141.49 59.09 o 4 4 1 223.94 267.37 33.16 o 5 4 1 449.56 413.34 39.09 o 6 4 1 273.48 198.51 36.86 o 7 4 1 510.43 521.32 53.12 o 8 4 1 734.14 695.91 63.59 o 9 4 1 68.15 105.66 34.25 o -3 5 1 203.52 198.09 66.82 o -2 5 1 0.94 12.89 34.10 o -1 5 1 125.74 128.02 32.24 o 0 5 1 1291.94 1350.58 104.54 o 1 5 1 571.67 631.50 103.72 o 2 5 1 294.17 276.11 54.45 o 3 5 1 17.81 7.05 47.05 o -16 0 2 1664.14 1867.12 180.55 o -15 0 2 11.94 -7.11 35.84 o -14 0 2 323.34 372.63 142.18 o -13 0 2 304.66 382.41 56.62 o -12 0 2 4525.25 4447.94 165.62 o -11 0 2 1736.76 1763.70 72.11 o -10 0 2 323.63 323.07 30.44 o -9 0 2 5520.01 5731.92 221.20 o -8 0 2 3756.66 3524.17 88.21 o -7 0 2 3964.03 4158.12 107.44 o -6 0 2 8939.13 10598.93 150.72 o -5 0 2 1431.51 1371.21 54.20 o -4 0 2 18379.63 18327.16 212.77 o -3 0 2 16281.10 16933.42 252.11 o -2 0 2 67.11 67.49 8.35 o 1 0 2 8656.74 8846.29 119.64 o 2 0 2 613.82 608.27 38.07 o 3 0 2 1142.67 1202.03 42.87 o 4 0 2 15928.72 16779.27 260.15 o 5 0 2 13797.66 13948.06 324.96 o 6 0 2 1157.64 1180.06 105.79 o 7 0 2 1986.08 2142.75 84.09 o 8 0 2 4159.38 4445.05 145.18 o 9 0 2 1254.83 1274.82 59.54 o 10 0 2 764.84 716.50 48.88 o 11 0 2 1250.06 1186.17 104.24 o 12 0 2 454.17 482.39 44.89 o 13 0 2 1579.93 1575.01 104.98 o 14 0 2 714.69 571.34 69.85 o 15 0 2 34.37 95.95 44.01 o -15 1 2 536.59 609.42 54.17 o -14 1 2 567.59 685.34 52.96 o -13 1 2 80.30 128.95 29.54 o -12 1 2 186.59 228.63 27.65 o -11 1 2 494.85 459.65 31.46 o -10 1 2 1964.12 1916.78 58.02 o -9 1 2 1016.99 980.17 39.59 o -8 1 2 165.48 172.60 19.30 o -7 1 2 160.24 237.68 15.59 o -6 1 2 5682.15 5643.65 72.21 o -5 1 2 2447.84 2621.48 58.78 o -4 1 2 888.09 922.95 18.43 o -3 1 2 804.37 874.62 17.79 o -2 1 2 13800.72 13735.72 102.03 o -1 1 2 7782.23 7805.81 49.88 o 0 1 2 4199.63 4281.22 31.91 o 1 1 2 822.72 798.64 16.52 o 2 1 2 5699.58 5582.30 61.74 o 3 1 2 415.63 374.90 11.66 o 4 1 2 24.19 38.22 6.93 o 5 1 2 240.99 267.56 15.46 o 6 1 2 210.36 261.27 18.46 o 7 1 2 3137.24 2978.22 79.07 o 8 1 2 81.85 63.69 16.71 o 9 1 2 321.30 318.96 25.40 o 10 1 2 44.57 42.40 16.62 o 11 1 2 545.50 636.84 38.07 o 12 1 2 142.52 183.63 23.26 o 13 1 2 488.30 496.92 45.25 o 14 1 2 4.46 20.44 35.74 o 15 1 2 356.17 411.90 87.38 o -15 2 2 1.09 237.39 93.76 o -14 2 2 159.95 320.14 48.60 o -13 2 2 150.57 166.06 53.09 o -12 2 2 416.23 483.52 49.44 o -11 2 2 295.91 346.97 33.92 o -10 2 2 173.18 173.34 23.59 o -9 2 2 70.89 62.65 19.09 o -8 2 2 319.40 317.69 26.05 o -7 2 2 808.90 782.05 24.09 o -6 2 2 552.95 584.16 23.17 o -5 2 2 319.68 295.08 22.98 o -4 2 2 646.61 630.31 33.98 o -3 2 2 218.90 266.16 12.05 o -2 2 2 8.79 16.46 6.25 o -1 2 2 8.98 14.55 5.32 o 0 2 2 4149.41 4353.31 37.96 o 1 2 2 811.47 789.81 14.73 o 2 2 2 134.62 139.18 7.88 o 3 2 2 57.87 64.88 8.70 o 4 2 2 821.73 841.46 30.20 o 5 2 2 2349.04 2425.89 41.66 o 6 2 2 357.38 340.68 20.54 o 7 2 2 168.13 176.16 17.71 o 8 2 2 744.27 874.09 37.73 o 9 2 2 2827.21 2733.45 85.47 o 10 2 2 309.53 317.83 58.15 o 11 2 2 8.66 74.91 30.75 o 12 2 2 64.21 44.65 30.30 o 13 2 2 42.05 73.96 32.38 o 14 2 2 278.75 391.41 79.09 o -13 3 2 740.76 558.81 100.44 o -12 3 2 28.72 41.88 30.44 o -11 3 2 1755.44 1752.54 83.02 o -10 3 2 957.55 931.57 59.31 o -9 3 2 40.79 20.59 24.25 o -8 3 2 552.94 551.66 37.65 o -7 3 2 1203.76 1191.46 51.09 o -6 3 2 2077.38 2050.50 64.01 o -5 3 2 2739.44 2749.08 70.19 o -4 3 2 1.04 2.61 6.96 o -3 3 2 572.22 575.78 20.62 o -2 3 2 1867.49 1854.70 33.52 o -1 3 2 5050.21 5085.69 68.34 o 0 3 2 229.56 226.20 13.99 o 1 3 2 252.97 227.26 10.47 o 2 3 2 2958.96 2798.13 60.43 o 3 3 2 6992.89 6953.72 94.37 o 4 3 2 1665.54 1679.83 44.99 o 5 3 2 85.73 73.07 18.21 o 6 3 2 3262.89 3127.58 90.99 o 7 3 2 1871.31 1872.20 72.73 o 8 3 2 234.33 233.27 30.90 o 9 3 2 60.05 114.11 33.71 o 10 3 2 534.49 568.67 53.59 o 11 3 2 318.17 289.95 38.00 o 12 3 2 315.50 229.49 49.20 o -10 4 2 1.46 9.93 79.75 o -9 4 2 75.37 123.98 38.53 o -8 4 2 419.21 425.33 76.81 o -7 4 2 71.91 174.80 30.49 o -6 4 2 57.07 52.72 22.46 o -5 4 2 426.47 510.96 38.39 o -4 4 2 838.92 953.28 48.42 o -3 4 2 295.49 355.61 30.56 o -2 4 2 131.35 81.04 22.27 o -1 4 2 473.56 448.92 37.07 o 0 4 2 969.49 1055.22 48.70 o 1 4 2 692.69 715.72 44.56 o 2 4 2 346.86 385.47 34.90 o 3 4 2 7.86 6.01 19.71 o 4 4 2 409.70 527.43 43.02 o 5 4 2 669.75 751.59 50.57 o 6 4 2 297.04 287.36 36.10 o 7 4 2 64.64 78.12 30.36 o 8 4 2 229.07 262.51 44.64 o 9 4 2 280.43 237.93 42.45 o -4 5 2 3.59 129.46 68.12 o -3 5 2 5.08 26.32 51.37 o -2 5 2 2.14 -4.37 43.37 o -1 5 2 333.74 380.08 48.92 o 0 5 2 280.67 327.76 87.45 o 1 5 2 55.78 83.78 37.80 o 2 5 2 63.07 26.55 40.22 o 3 5 2 210.69 184.87 66.93 o -15 1 3 58.29 67.12 29.29 o -14 1 3 48.50 69.10 29.03 o -13 1 3 1392.60 1470.05 70.72 o -12 1 3 882.95 899.99 53.12 o -11 1 3 40.05 72.01 20.96 o -10 1 3 8.46 23.54 13.23 o -9 1 3 608.16 602.23 31.16 o -8 1 3 1961.66 1923.48 71.43 o -7 1 3 1341.07 1325.54 36.88 o -6 1 3 787.26 828.75 24.64 o -5 1 3 2424.13 2488.87 40.44 o -4 1 3 5406.56 5525.26 78.03 o -3 1 3 2694.51 2678.42 31.35 o -2 1 3 17751.29 18278.46 137.33 o -1 1 3 9354.04 9492.82 54.86 o 0 1 3 29365.56 29842.33 150.49 o 1 1 3 2293.06 2315.28 48.92 o 2 1 3 4344.25 4386.51 51.13 o 3 1 3 111.63 131.20 7.72 o 4 1 3 2147.28 2153.33 36.12 o 5 1 3 2374.06 2270.11 43.85 o 6 1 3 3480.86 3365.25 65.15 o 7 1 3 12.58 20.90 13.49 o 8 1 3 249.63 283.10 26.74 o 9 1 3 1005.09 1032.99 42.99 o 10 1 3 2845.96 2905.15 76.30 o 11 1 3 14.31 58.54 18.66 o 12 1 3 188.90 245.61 25.06 o 13 1 3 452.52 505.63 45.53 o 14 1 3 1229.41 1455.43 103.80 o 15 1 3 7.15 150.51 62.45 o -15 2 3 460.02 413.50 88.56 o -14 2 3 809.93 790.42 68.56 o -13 2 3 118.95 177.19 37.20 o -12 2 3 135.12 103.41 32.31 o -11 2 3 1552.30 1555.77 65.44 o -10 2 3 953.26 945.25 48.28 o -9 2 3 286.79 297.47 27.11 o -8 2 3 559.05 600.28 34.45 o -7 2 3 1242.06 1204.59 28.61 o -6 2 3 3864.32 3100.35 202.59 o -5 2 3 4346.56 4212.29 78.69 o -4 2 3 510.55 501.13 20.31 o -3 2 3 1230.65 1155.36 25.12 o -2 2 3 2398.20 2269.69 29.00 o -1 2 3 6811.19 6547.82 51.90 o 0 2 3 602.66 581.01 11.87 o 1 2 3 690.83 702.62 17.50 o 2 2 3 1630.89 1466.92 29.60 o 3 2 3 3410.41 3246.19 63.30 o 4 2 3 3424.62 3374.85 54.75 o 5 2 3 119.03 116.05 9.72 o 6 2 3 2558.33 2579.22 51.38 o 7 2 3 2366.57 2211.55 55.09 o 8 2 3 3423.04 3367.54 74.46 o 9 2 3 479.04 479.16 37.77 o 10 2 3 1545.36 1523.95 94.97 o 11 2 3 1556.95 1543.30 80.92 o 12 2 3 306.49 353.53 54.11 o 13 2 3 122.03 196.67 46.16 o -13 3 3 281.11 162.60 63.00 o -12 3 3 82.18 18.68 38.37 o -11 3 3 10.11 38.09 24.30 o -10 3 3 82.60 99.63 28.26 o -9 3 3 43.67 53.18 20.88 o -8 3 3 4.68 13.99 17.88 o -7 3 3 3.11 32.63 17.76 o -6 3 3 1.25 8.39 14.11 o -5 3 3 68.28 69.90 15.08 o -4 3 3 14.04 33.52 12.11 o -3 3 3 10.37 24.54 6.95 o -2 3 3 118.93 124.64 9.99 o -1 3 3 1.87 10.89 6.49 o 0 3 3 425.58 385.10 11.74 o 1 3 3 24.06 34.24 8.54 o 2 3 3 0.92 -7.35 10.82 o 3 3 3 74.70 113.71 25.76 o 4 3 3 106.99 132.79 16.72 o 5 3 3 351.11 339.83 30.51 o 6 3 3 443.25 464.54 42.63 o 7 3 3 93.83 143.51 26.83 o 8 3 3 226.61 307.14 35.57 o 9 3 3 134.55 184.00 30.74 o 10 3 3 36.84 70.02 27.19 o 11 3 3 124.73 113.24 30.56 o 12 3 3 2.64 -8.98 61.88 o -10 4 3 867.86 895.09 93.30 o -9 4 3 1617.37 1500.22 91.04 o -8 4 3 433.76 444.84 52.27 o -7 4 3 382.77 348.98 35.45 o -6 4 3 2553.92 2593.18 84.12 o -5 4 3 102.88 52.75 23.52 o -4 4 3 35.51 53.23 22.94 o -3 4 3 55.57 51.06 27.57 o -2 4 3 1685.91 1648.24 69.20 o -1 4 3 604.87 588.92 47.59 o 0 4 3 14.39 21.67 15.59 o 1 4 3 43.30 38.35 30.02 o 2 4 3 412.90 430.28 36.94 o 3 4 3 429.38 457.18 38.82 o 4 4 3 277.55 280.82 34.03 o 5 4 3 1.28 16.74 23.70 o 6 4 3 276.50 308.45 36.77 o 7 4 3 436.88 494.78 59.35 o 8 4 3 282.20 278.15 60.58 o 9 4 3 2.47 13.24 35.18 o -4 5 3 484.34 656.51 110.02 o -3 5 3 850.22 1110.60 133.32 o -2 5 3 244.79 288.90 71.78 o -1 5 3 122.26 245.68 73.33 o 0 5 3 205.58 387.29 58.02 o 1 5 3 566.40 685.06 78.13 o 2 5 3 209.44 165.10 48.39 o 3 5 3 129.35 148.51 41.73 o -16 0 4 469.63 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