#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215110.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_2215110_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Jasinski, Jerry P.' 'Yathirajan, H. S.' 'Narayana, B.' 'Mithun, A.' _publ_section_title ; (2E)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one ; _journal_coeditor_code GW2019 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3731 _journal_page_last o3732 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.868 _cell_angle_gamma 90.000 _cell_length_a 33.7295 _cell_length_b 6.9503 _cell_length_c 5.8487 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.6974 _[local]_cod_data_source_file gw2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HSY72M in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.85 _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' 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 -12 0 -8 836.36 820.85 82.11 o -10 0 -8 773.40 751.61 76.79 o -8 0 -8 20.97 14.80 57.11 o -6 0 -8 252.96 230.51 48.23 o -4 0 -8 529.74 514.14 64.06 o -2 0 -8 1325.29 1376.72 114.52 o 2 0 -8 239.64 233.77 47.64 o 4 0 -8 530.85 556.46 64.21 o 6 0 -8 2574.38 2583.59 204.62 o 8 0 -8 326.31 314.55 49.71 o 10 0 -8 274.67 245.60 45.42 o 12 0 -8 465.99 452.00 56.22 o 14 0 -8 99.74 163.49 56.52 o -11 1 -8 117.60 162.48 45.35 o -9 1 -8 28.10 29.26 40.38 o -7 1 -8 48.21 76.61 41.09 o -5 1 -8 49.07 80.21 40.15 o -3 1 -8 7.46 51.83 37.91 o -1 1 -8 136.01 221.07 44.15 o 1 1 -8 103.03 165.09 40.94 o 3 1 -8 64.21 81.01 39.28 o 5 1 -8 87.09 164.53 41.00 o 7 1 -8 6.46 14.36 35.77 o 9 1 -8 69.19 137.03 39.89 o 11 1 -8 50.14 47.59 36.67 o 13 1 -8 38.67 49.56 38.23 o -8 2 -8 11.59 16.66 40.19 o -6 2 -8 220.77 224.31 34.04 o -4 2 -8 329.47 314.89 36.98 o -2 2 -8 918.92 958.20 79.23 o 0 2 -8 482.41 470.35 56.07 o 2 2 -8 188.88 203.59 32.95 o 4 2 -8 305.21 341.41 36.24 o 6 2 -8 1839.65 1832.44 105.30 o 8 2 -8 188.59 187.00 31.54 o 10 2 -8 197.31 197.55 32.02 o -25 1 -7 547.52 544.94 46.19 o -23 1 -7 1282.66 1345.79 74.50 o -21 1 -7 103.94 178.85 45.16 o -19 1 -7 807.86 814.42 59.96 o -17 1 -7 1226.78 1195.63 74.56 o -15 1 -7 342.28 349.21 34.92 o -13 1 -7 1811.02 1736.07 90.59 o -11 1 -7 53.78 130.75 38.18 o -9 1 -7 1140.84 1079.69 73.12 o -7 1 -7 1560.95 1544.02 91.59 o -5 1 -7 890.50 821.63 52.30 o -3 1 -7 763.96 734.94 44.88 o -1 1 -7 750.38 706.32 43.47 o 1 1 -7 952.02 933.04 63.08 o 3 1 -7 2801.49 2734.75 145.68 o 5 1 -7 889.79 882.66 50.37 o 7 1 -7 450.75 467.49 36.56 o 9 1 -7 320.10 336.31 33.06 o 11 1 -7 1154.03 1109.91 67.01 o 13 1 -7 2614.18 2584.77 145.47 o 15 1 -7 1718.63 1687.61 88.98 o 17 1 -7 130.19 180.72 36.83 o 19 1 -7 134.73 172.45 30.92 o 21 1 -7 976.49 999.41 61.15 o 23 1 -7 1439.43 1441.00 82.80 o 25 1 -7 1636.10 1633.23 92.52 o 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366.33 33.42 o -1 3 -7 316.36 333.07 33.30 o 1 3 -7 432.26 442.13 38.03 o 3 3 -7 969.90 909.04 58.85 o 5 3 -7 462.10 473.28 50.90 o 7 3 -7 425.04 448.29 37.22 o 9 3 -7 229.44 218.92 29.55 o 11 3 -7 448.74 416.68 36.44 o 13 3 -7 605.58 637.79 46.16 o 15 3 -7 662.41 682.28 45.33 o 17 3 -7 375.59 331.57 48.97 o 19 3 -7 56.96 103.42 54.60 o 21 3 -7 571.90 566.81 64.06 o -16 4 -7 789.14 802.21 83.74 o -14 4 -7 558.41 585.60 72.79 o -12 4 -7 284.51 279.63 59.33 o -10 4 -7 260.12 253.21 35.62 o -8 4 -7 250.55 261.83 35.45 o -6 4 -7 465.72 432.11 37.59 o -4 4 -7 873.30 941.13 58.76 o 0 4 -7 232.25 233.01 32.05 o 2 4 -7 1183.85 1257.47 73.80 o 4 4 -7 1629.42 1645.63 91.96 o 6 4 -7 412.32 435.96 37.71 o 8 4 -7 13.13 1.32 33.99 o 10 4 -7 187.20 204.22 29.56 o 12 4 -7 276.93 311.89 48.38 o 14 4 -7 848.19 884.77 84.63 o 16 4 -7 752.72 739.18 72.05 o 18 4 -7 51.49 63.47 58.59 o -9 5 -7 320.53 336.01 59.03 o -7 5 -7 68.46 121.32 68.95 o -5 5 -7 312.59 325.68 36.40 o -3 5 -7 58.50 113.55 39.73 o -1 5 -7 97.95 144.16 41.04 o 1 5 -7 116.22 208.10 42.64 o 3 5 -7 70.63 124.93 40.19 o 5 5 -7 87.29 117.77 55.78 o 7 5 -7 290.29 332.16 51.78 o 9 5 -7 220.61 277.27 49.71 o -30 0 -6 320.73 308.19 59.03 o -28 0 -6 1351.52 1337.36 113.78 o -26 0 -6 961.63 963.33 84.33 o -24 0 -6 83.97 144.11 58.89 o -22 0 -6 954.11 963.48 83.00 o -20 0 -6 2916.42 2819.28 211.13 o -18 0 -6 997.86 933.89 77.08 o -16 0 -6 1367.36 1313.99 95.28 o -14 0 -6 710.16 686.66 69.39 o -12 0 -6 3145.59 3078.64 242.35 o -10 0 -6 2090.37 2142.24 165.86 o -8 0 -6 2536.94 2511.24 174.88 o -2 0 -6 2283.02 2207.63 188.49 o 0 0 -6 3847.60 3635.99 260.10 o 2 0 -6 4963.90 4934.59 322.39 o 4 0 -6 2560.16 2460.19 183.46 o 6 0 -6 589.12 569.63 55.34 o 8 0 -6 2650.41 2654.46 201.51 o 10 0 -6 1886.92 1886.27 145.44 o 12 0 -6 1843.47 1828.57 128.57 o 14 0 -6 2236.47 2241.51 162.01 o 16 0 -6 279.63 323.58 41.28 o 18 0 -6 3119.59 3164.60 246.49 o 20 0 -6 2533.11 2551.18 184.50 o 22 0 -6 2786.14 2661.71 197.52 o 24 0 -6 513.88 509.56 54.30 o 26 0 -6 1517.49 1596.14 125.76 o 28 0 -6 1631.75 1705.33 133.46 o 30 0 -6 737.52 719.06 69.54 o 32 0 -6 1038.82 1160.56 97.95 o -31 1 -6 19.07 66.28 72.79 o -29 1 -6 141.40 314.70 80.04 o -27 1 -6 45.37 36.28 39.19 o -25 1 -6 30.57 45.39 38.42 o -23 1 -6 20.99 50.48 36.57 o -21 1 -6 195.03 214.31 31.10 o -19 1 -6 167.16 193.32 29.59 o -17 1 -6 4.73 33.95 32.65 o -15 1 -6 59.92 107.73 34.02 o -13 1 -6 155.36 162.53 26.95 o -11 1 -6 419.02 410.72 34.45 o -9 1 -6 461.72 405.95 34.09 o -7 1 -6 9.09 33.63 27.25 o -5 1 -6 3.14 13.49 26.98 o -3 1 -6 29.43 57.99 27.72 o -1 1 -6 194.56 193.76 23.90 o 1 1 -6 345.00 325.24 28.19 o 3 1 -6 94.22 169.48 30.07 o 5 1 -6 16.40 22.38 25.27 o 7 1 -6 98.74 164.87 30.43 o 9 1 -6 88.43 130.92 29.45 o 11 1 -6 422.02 406.93 32.74 o 13 1 -6 338.45 340.39 28.35 o 15 1 -6 75.44 131.20 31.00 o 17 1 -6 139.70 145.52 23.33 o 19 1 -6 134.74 148.47 24.15 o 21 1 -6 125.12 141.51 25.26 o 23 1 -6 178.62 178.49 25.98 o 25 1 -6 15.86 13.69 30.96 o 27 1 -6 70.10 141.09 35.98 o 29 1 -6 155.01 214.24 42.46 o 31 1 -6 67.13 92.18 51.64 o 33 1 -6 13.66 59.33 53.12 o -30 2 -6 316.54 326.09 69.69 o -28 2 -6 870.72 915.40 93.21 o -26 2 -6 584.83 595.22 71.46 o -24 2 -6 55.27 41.13 62.58 o -22 2 -6 704.46 694.00 47.73 o -20 2 -6 1944.79 1882.06 105.23 o -18 2 -6 605.70 598.34 42.03 o -16 2 -6 866.80 869.85 50.28 o -14 2 -6 632.49 616.27 45.51 o -12 2 -6 1963.65 1941.66 111.13 o -10 2 -6 1179.38 1199.45 72.22 o -8 2 -6 2098.82 2048.57 103.34 o -6 2 -6 345.93 342.62 29.21 o -2 2 -6 1449.22 1472.58 90.02 o 0 2 -6 2424.92 2405.88 123.03 o 2 2 -6 3281.67 3214.98 151.86 o 4 2 -6 1823.38 1746.69 96.93 o 6 2 -6 380.32 364.80 30.60 o 8 2 -6 1892.32 1822.81 99.28 o 10 2 -6 1435.02 1413.55 79.77 o 12 2 -6 1056.10 1065.72 57.95 o 14 2 -6 1258.71 1204.33 67.37 o 16 2 -6 143.80 167.16 24.92 o 18 2 -6 2158.23 2163.04 120.57 o 20 2 -6 1775.24 1749.38 93.10 o 22 2 -6 1863.56 1885.80 97.08 o 26 2 -6 1060.78 1088.21 98.39 o 28 2 -6 1078.54 1114.99 100.61 o 30 2 -6 435.16 424.04 54.74 o 32 2 -6 814.31 928.42 85.96 o -29 3 -6 859.34 825.14 93.95 o -27 3 -6 260.41 306.41 85.37 o -25 3 -6 141.93 250.49 76.64 o -23 3 -6 143.29 226.67 75.01 o -21 3 -6 918.03 968.36 97.65 o -19 3 -6 949.44 922.35 87.29 o -17 3 -6 7.72 7.36 32.40 o -15 3 -6 290.75 303.51 31.25 o -11 3 -6 2136.93 2126.65 120.70 o -9 3 -6 2265.85 2234.77 119.24 o -7 3 -6 86.46 182.96 34.86 o -5 3 -6 39.53 62.77 30.99 o -3 3 -6 208.56 200.38 27.16 o -1 3 -6 1138.10 1139.30 65.54 o 1 3 -6 1555.04 1504.28 83.27 o 3 3 -6 515.19 475.11 33.20 o 5 3 -6 176.20 183.84 24.64 o 7 3 -6 613.77 647.29 45.51 o 9 3 -6 552.51 547.02 38.13 o 11 3 -6 2116.10 2096.79 113.14 o 13 3 -6 1703.37 1726.61 91.01 o 15 3 -6 278.06 263.62 28.02 o 17 3 -6 677.28 646.40 45.51 o 19 3 -6 673.44 651.89 60.81 o 21 3 -6 788.32 819.52 74.42 o 23 3 -6 829.62 817.15 73.98 o 25 3 -6 125.53 187.01 57.11 o 27 3 -6 353.87 357.90 52.97 o 29 3 -6 864.08 939.07 85.37 o -26 4 -6 128.70 165.12 84.19 o -24 4 -6 15.98 19.38 75.16 o -22 4 -6 310.52 273.86 61.11 o -20 4 -6 465.97 464.43 68.50 o -18 4 -6 78.59 109.93 68.65 o -16 4 -6 205.06 231.40 51.04 o -14 4 -6 426.94 427.29 61.70 o -12 4 -6 485.06 473.04 39.17 o -10 4 -6 131.10 215.89 40.08 o -8 4 -6 1145.60 1171.12 66.91 o -6 4 -6 36.61 47.10 32.28 o -4 4 -6 129.02 147.33 28.47 o -2 4 -6 278.40 266.54 31.22 o 0 4 -6 437.86 417.46 34.25 o 2 4 -6 778.76 745.76 45.91 o 4 4 -6 649.52 603.01 43.41 o 6 4 -6 179.67 206.16 26.83 o 8 4 -6 750.60 719.39 46.48 o 10 4 -6 683.13 713.49 48.00 o 12 4 -6 120.09 185.49 35.05 o 14 4 -6 142.43 160.83 39.21 o 16 4 -6 68.81 111.26 49.71 o 18 4 -6 712.72 735.33 72.65 o 20 4 -6 550.64 524.94 58.00 o 22 4 -6 469.43 448.75 55.63 o 24 4 -6 108.34 168.67 57.55 o 26 4 -6 351.85 390.01 55.78 o -21 5 -6 623.51 622.00 85.37 o -19 5 -6 1039.91 1124.46 103.72 o -17 5 -6 90.31 148.84 72.35 o -15 5 -6 237.58 214.09 54.89 o -13 5 -6 435.63 406.58 59.03 o -11 5 -6 1844.87 1752.38 157.13 o -9 5 -6 1751.75 1818.22 146.92 o -7 5 -6 217.33 237.84 36.17 o -5 5 -6 142.27 186.85 44.68 o -3 5 -6 405.64 410.13 36.39 o -1 5 -6 1340.38 1438.44 81.21 o 1 5 -6 1183.79 1268.56 71.35 o 3 5 -6 532.26 587.22 42.89 o 5 5 -6 477.60 466.73 37.24 o 7 5 -6 778.08 863.76 81.67 o 9 5 -6 727.48 800.73 72.65 o 11 5 -6 1787.51 1835.82 139.23 o 13 5 -6 1464.73 1542.87 115.85 o 15 5 -6 77.08 123.25 56.37 o 17 5 -6 512.90 490.62 62.73 o 19 5 -6 618.96 602.18 63.62 o 21 5 -6 1056.36 1149.31 96.17 o 23 5 -6 550.07 574.66 65.40 o -16 6 -6 11.60 -16.57 57.11 o -14 6 -6 191.06 242.50 79.16 o -12 6 -6 127.60 105.79 73.98 o -10 6 -6 139.88 206.99 71.02 o -8 6 -6 368.27 382.76 60.22 o -6 6 -6 19.08 9.17 61.25 o -4 6 -6 38.12 59.92 57.11 o -2 6 -6 40.10 67.91 56.96 o 0 6 -6 29.56 65.74 36.52 o 2 6 -6 12.32 30.03 49.27 o 4 6 -6 154.41 198.26 43.79 o 6 6 -6 192.98 201.22 44.83 o 8 6 -6 252.20 249.60 46.90 o 10 6 -6 270.76 282.00 48.97 o 12 6 -6 113.93 173.40 61.25 o 14 6 -6 36.63 94.40 59.92 o 16 6 -6 152.76 220.16 66.73 o -35 1 -5 1587.13 1773.98 150.17 o -33 1 -5 1070.14 1097.08 104.60 o -31 1 -5 1822.78 1805.20 137.89 o -25 1 -5 1286.06 1251.64 79.60 o -23 1 -5 2608.56 2646.13 143.68 o -21 1 -5 1979.37 2009.27 99.11 o -17 1 -5 1436.52 1366.17 82.53 o -13 1 -5 3485.77 3513.13 170.11 o -11 1 -5 14093.23 14344.77 698.18 o -9 1 -5 449.52 428.47 32.07 o -7 1 -5 515.44 538.85 62.29 o -5 1 -5 4029.80 3838.04 215.52 o -3 1 -5 5287.11 5123.29 249.36 o -1 1 -5 5202.13 5360.48 245.28 o 1 1 -5 1046.63 1059.18 58.85 o 3 1 -5 641.25 648.54 41.11 o 5 1 -5 6462.94 6431.95 321.29 o 7 1 -5 5011.99 5028.94 256.32 o 9 1 -5 2393.62 2499.54 125.80 o 11 1 -5 6110.22 6054.38 281.95 o 13 1 -5 840.51 838.06 49.01 o 15 1 -5 5952.02 5965.07 326.20 o 17 1 -5 4661.89 4631.03 205.32 o 19 1 -5 1847.77 1825.05 92.53 o 21 1 -5 798.02 782.65 44.87 o 23 1 -5 3063.85 3130.31 166.92 o 25 1 -5 3055.65 3053.47 167.86 o 27 1 -5 2307.45 2402.06 120.52 o 29 1 -5 3095.71 3256.19 232.14 o 31 1 -5 316.09 371.96 48.38 o 33 1 -5 133.74 136.86 52.38 o 35 1 -5 1077.95 1104.04 96.02 o 37 1 -5 2110.70 2334.73 173.25 o -36 2 -5 180.05 242.05 85.52 o -34 2 -5 363.80 376.99 67.47 o -32 2 -5 156.25 208.91 72.05 o -30 2 -5 91.60 74.87 64.06 o -28 2 -5 202.01 196.48 49.27 o -26 2 -5 181.81 259.81 67.17 o -24 2 -5 477.24 438.83 60.07 o -22 2 -5 762.16 744.01 47.15 o -20 2 -5 386.98 394.47 32.49 o -18 2 -5 168.41 175.97 25.94 o -16 2 -5 6.03 15.44 27.14 o -14 2 -5 1234.34 1215.71 73.29 o -12 2 -5 1541.06 1548.82 80.74 o -8 2 -5 328.07 339.64 29.68 o -6 2 -5 189.55 190.43 22.95 o -4 2 -5 923.93 952.90 54.22 o -2 2 -5 1546.17 1517.79 81.23 o 0 2 -5 271.22 255.35 22.69 o 2 2 -5 283.63 282.39 23.87 o 4 2 -5 676.40 665.13 43.99 o 6 2 -5 1274.25 1277.53 69.57 o 8 2 -5 745.54 754.84 41.95 o 12 2 -5 174.98 166.84 20.81 o 14 2 -5 1495.85 1543.77 84.27 o 16 2 -5 1607.97 1639.82 90.80 o 18 2 -5 234.77 254.01 25.85 o 20 2 -5 438.34 445.05 43.35 o 22 2 -5 93.82 141.52 29.60 o 24 2 -5 399.56 432.03 50.01 o 26 2 -5 902.21 890.10 77.53 o 28 2 -5 461.46 445.34 50.75 o 30 2 -5 129.71 162.45 38.17 o 32 2 -5 182.99 210.10 42.32 o 34 2 -5 349.48 350.36 49.42 o 36 2 -5 305.57 380.84 51.34 o -35 3 -5 755.57 886.87 65.14 o -33 3 -5 348.86 355.68 72.65 o -31 3 -5 782.42 811.83 86.70 o -29 3 -5 733.56 786.97 81.52 o -27 3 -5 136.44 224.89 76.49 o -25 3 -5 730.41 699.09 82.11 o -23 3 -5 766.35 741.70 80.93 o -21 3 -5 499.30 504.82 59.33 o -19 3 -5 621.69 658.69 63.03 o -17 3 -5 737.93 710.84 48.33 o -15 3 -5 544.75 529.28 36.88 o -13 3 -5 1152.31 1160.42 62.16 o -11 3 -5 5055.17 5053.14 251.23 o -9 3 -5 199.15 200.87 24.17 o -7 3 -5 474.24 489.41 33.92 o -5 3 -5 2276.55 2390.60 133.53 o -3 3 -5 2337.40 2281.67 116.80 o -1 3 -5 1553.11 1594.36 101.20 o 1 3 -5 396.15 422.66 31.98 o 3 3 -5 706.05 673.70 38.60 o 5 3 -5 2554.99 2551.83 129.31 o 7 3 -5 2789.82 2739.10 141.34 o 9 3 -5 987.77 1000.62 55.70 o 11 3 -5 2202.01 2240.35 112.05 o 13 3 -5 583.28 553.70 39.05 o 15 3 -5 1817.02 1806.35 103.41 o 17 3 -5 1772.28 1738.62 110.23 o 19 3 -5 1204.07 1162.04 92.03 o 21 3 -5 125.55 177.84 46.46 o 23 3 -5 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