#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210258.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_2210258_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Sarojini, B. K.' 'Narayana, B.' 'Bindya, S.' 'Bolte, Michael' _publ_section_title ; (2E)-1-(3-Bromo-2-thienyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code HB2128 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4048 _journal_page_last o4049 _journal_volume 62 _journal_year 2006 _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 95.622 _cell_angle_gamma 90.000 _cell_length_a 5.2240 _cell_length_b 9.3265 _cell_length_c 14.8968 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7809 _[local]_cod_data_source_file hb2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat38 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.74 _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 3 -9 0 361.09 229.97 7.95 o 4 -9 0 11.43 13.40 7.34 o 2 -8 0 68.88 52.88 8.48 o 3 -8 0 26.90 16.09 8.12 o 4 -8 0 152.69 96.63 8.44 o 2 -7 0 533.62 405.23 11.63 o 3 -7 0 211.87 172.26 6.76 o 4 -7 0 172.25 143.36 6.65 o 5 -7 0 60.13 53.00 5.62 o 2 -6 0 223.58 169.12 9.30 o 3 -6 0 14.63 3.06 5.92 o 4 -6 0 155.21 161.17 7.49 o 5 -6 0 331.07 343.08 10.74 o 1 -5 0 500.56 274.39 8.22 o 2 -5 0 1497.71 1360.79 25.98 o 3 -5 0 240.06 250.56 8.42 o 4 -5 0 438.60 419.89 10.00 o 5 -5 0 6.15 9.67 6.32 o 6 -5 0 74.12 61.65 6.49 o 1 -4 0 4245.41 2936.67 60.65 o 2 -4 0 382.64 423.48 11.94 o 3 -4 0 77.18 83.27 9.63 o 4 -4 0 78.92 98.45 9.64 o 5 -4 0 328.14 386.81 11.02 o 6 -4 0 26.58 38.11 5.88 o 1 -3 0 920.54 844.52 18.45 o 2 -3 0 1858.60 1871.93 28.19 o 3 -3 0 627.82 662.97 13.56 o 4 -3 0 611.85 684.23 12.23 o 5 -3 0 39.25 45.97 9.48 o 6 -3 0 77.38 79.76 8.69 o 1 -2 0 1354.31 1391.57 25.25 o 2 -2 0 42.25 67.27 6.97 o 3 -2 0 116.81 175.70 9.75 o 4 -2 0 497.44 590.54 24.71 o 5 -2 0 515.60 665.91 37.28 o 6 -2 0 497.59 625.63 29.98 o 1 -1 0 275.90 324.50 7.58 o 2 -1 0 1434.43 1551.66 50.43 o 3 -1 0 1705.24 1893.89 57.83 o 4 -1 0 136.66 149.78 4.66 o 5 -1 0 143.80 172.90 4.82 o 6 -1 0 33.33 33.04 5.97 o 1 0 0 555.80 580.83 11.70 o 2 0 0 1443.71 1554.58 18.61 o 3 0 0 6.79 25.18 7.37 o 4 0 0 31.26 46.01 11.69 o 5 0 0 81.07 98.22 4.29 o 6 0 0 371.66 444.06 20.09 o 1 1 0 160.08 174.77 9.96 o 2 1 0 1821.07 1957.60 22.13 o 3 1 0 1691.77 1808.67 38.67 o 4 1 0 224.07 259.39 10.56 o 5 1 0 133.73 138.42 4.65 o 6 1 0 23.22 32.10 6.27 o 0 2 0 7066.43 5122.89 126.71 o 1 2 0 921.26 949.73 17.88 o 2 2 0 65.64 86.12 5.38 o 3 2 0 117.71 160.28 5.43 o 4 2 0 432.28 466.66 10.30 o 5 2 0 554.86 658.59 16.21 o 6 2 0 462.98 505.82 30.02 o 1 3 0 696.92 695.07 14.67 o 2 3 0 2083.65 2131.62 39.62 o 3 3 0 526.54 514.09 27.98 o 4 3 0 716.36 786.37 64.73 o 5 3 0 35.03 32.82 4.70 o 6 3 0 76.39 81.27 6.40 o 0 4 0 1842.18 1986.31 50.52 o 1 4 0 4096.66 3742.90 61.60 o 2 4 0 428.35 498.44 24.10 o 3 4 0 96.56 107.37 7.62 o 4 4 0 70.36 81.58 14.10 o 5 4 0 352.61 387.51 19.70 o 6 4 0 10.31 12.51 5.12 o 1 5 0 601.13 598.72 14.14 o 2 5 0 1651.97 1637.37 24.05 o 3 5 0 138.01 150.76 7.45 o 4 5 0 424.79 427.86 20.41 o 5 5 0 7.40 7.71 7.77 o 6 5 0 82.05 73.83 12.70 o 0 6 0 362.43 405.66 14.38 o 1 6 0 1793.45 1983.02 35.71 o 2 6 0 291.68 291.04 11.18 o 3 6 0 28.01 38.33 6.33 o 4 6 0 175.27 208.29 6.50 o 5 6 0 272.18 260.13 8.84 o 1 7 0 441.96 479.65 13.59 o 2 7 0 485.53 536.74 11.21 o 3 7 0 275.78 299.08 22.31 o 4 7 0 154.32 160.35 5.96 o 5 7 0 66.45 71.13 6.26 o 0 8 0 1138.36 1457.05 43.05 o 1 8 0 404.00 543.11 28.16 o 2 8 0 94.82 102.01 9.14 o 3 8 0 24.51 38.83 6.57 o 4 8 0 193.31 190.66 5.39 o 1 9 0 362.02 503.20 38.76 o 2 9 0 308.86 322.52 9.56 o 3 9 0 395.78 475.54 25.87 o 4 9 0 13.09 14.84 4.39 o 0 10 0 402.19 464.24 17.21 o 1 10 0 146.24 147.39 13.84 o 2 10 0 53.61 48.33 10.69 o 3 10 0 4.81 13.06 6.43 o 1 11 0 36.19 47.81 8.38 o 2 11 0 77.57 86.91 7.35 o -4 -9 1 142.77 81.48 5.70 o -3 -9 1 46.47 27.86 7.72 o 3 -9 1 28.11 23.61 7.93 o 4 -9 1 34.77 14.65 7.47 o -4 -8 1 42.00 35.27 7.75 o -3 -8 1 102.34 77.45 5.83 o -2 -8 1 634.24 406.61 12.05 o 2 -8 1 218.60 174.61 8.76 o 3 -8 1 228.18 161.68 8.78 o 4 -8 1 113.41 76.00 8.21 o -5 -7 1 112.43 89.35 6.00 o -4 -7 1 126.53 115.37 6.75 o -3 -7 1 439.16 338.06 10.07 o -2 -7 1 72.51 75.17 8.52 o 2 -7 1 114.48 82.94 6.35 o 3 -7 1 94.26 68.95 5.94 o 4 -7 1 100.41 85.14 5.95 o 5 -7 1 74.26 58.01 5.85 o -5 -6 1 46.22 58.60 8.90 o -4 -6 1 24.82 14.86 6.31 o -3 -6 1 192.42 220.13 9.56 o -2 -6 1 1720.38 1326.64 27.09 o -1 -6 1 568.00 367.43 9.71 o 2 -6 1 696.06 552.97 13.73 o 3 -6 1 381.81 329.99 9.27 o 4 -6 1 397.64 393.92 11.79 o 5 -6 1 0.33 -2.10 6.20 o -6 -5 1 34.01 45.02 6.13 o -5 -5 1 337.12 382.20 11.17 o -4 -5 1 57.89 82.83 8.77 o -3 -5 1 506.36 517.32 13.92 o -2 -5 1 261.43 280.14 10.50 o -1 -5 1 433.49 304.56 8.84 o 1 -5 1 2140.15 1313.60 28.09 o 2 -5 1 84.91 76.81 6.56 o 3 -5 1 317.01 316.99 11.31 o 4 -5 1 255.58 263.21 8.16 o 5 -5 1 97.12 107.91 8.84 o -6 -4 1 89.32 120.83 8.76 o -5 -4 1 25.27 29.78 9.31 o -4 -4 1 35.56 42.80 9.28 o -3 -4 1 186.78 201.21 7.82 o -2 -4 1 1934.60 1916.29 34.25 o -1 -4 1 1021.58 751.98 18.14 o 1 -4 1 414.85 319.89 10.69 o 2 -4 1 276.61 401.13 11.63 o 3 -4 1 733.85 872.57 16.18 o 4 -4 1 1596.14 1749.92 25.09 o 5 -4 1 71.49 84.78 6.26 o 6 -4 1 41.10 54.94 8.22 o -6 -3 1 9.77 8.07 8.41 o -5 -3 1 233.57 308.83 10.68 o -4 -3 1 581.79 678.65 14.29 o -3 -3 1 478.40 541.56 12.63 o -2 -3 1 737.92 765.42 15.96 o -1 -3 1 433.31 335.50 10.01 o 1 -3 1 3773.39 3052.41 58.94 o 2 -3 1 719.68 747.85 13.75 o 3 -3 1 537.18 586.70 12.97 o 4 -3 1 444.95 488.27 12.52 o 5 -3 1 73.26 85.76 6.61 o 6 -3 1 77.60 110.43 8.64 o -6 -2 1 202.85 221.64 9.82 o -5 -2 1 45.84 50.39 9.38 o -4 -2 1 82.09 85.95 10.11 o -3 -2 1 932.89 1016.52 27.54 o -2 -2 1 3256.17 3602.80 52.19 o -1 -2 1 23024.16 22051.13 323.00 o 1 -2 1 85.04 97.06 8.87 o 2 -2 1 851.67 966.06 12.97 o 3 -2 1 238.90 289.27 6.47 o 4 -2 1 448.22 560.12 13.26 o 5 -2 1 170.27 212.83 6.99 o 6 -2 1 82.59 90.56 6.15 o -6 -1 1 55.33 70.87 10.72 o -5 -1 1 41.52 52.30 4.94 o -4 -1 1 808.07 944.14 10.33 o -3 -1 1 343.19 395.46 6.92 o -2 -1 1 95.42 109.47 6.46 o -1 -1 1 2388.66 2338.52 40.44 o 1 -1 1 227.49 226.20 15.44 o 2 -1 1 1955.57 1932.20 36.67 o 3 -1 1 158.76 201.32 6.73 o 4 -1 1 39.46 49.99 7.21 o 5 -1 1 258.21 333.68 6.60 o 6 -1 1 21.07 36.47 5.82 o -6 0 1 115.05 142.80 15.20 o -5 0 1 56.47 63.79 8.44 o -4 0 1 223.29 236.80 13.52 o -3 0 1 178.30 169.88 6.73 o -2 0 1 954.77 965.54 12.44 o -1 0 1 7871.60 7207.65 84.05 o 1 0 1 2757.10 2753.22 33.08 o 2 0 1 3242.60 3439.55 36.82 o 3 0 1 1717.35 1868.63 20.59 o 4 0 1 483.79 543.53 8.53 o 5 0 1 1967.46 2239.61 46.71 o 6 0 1 61.37 69.40 7.99 o -6 1 1 79.07 110.26 8.93 o -5 1 1 84.83 96.47 13.57 o -4 1 1 737.59 828.11 39.88 o -3 1 1 399.85 445.87 18.09 o -2 1 1 96.10 116.80 7.23 o -1 1 1 2560.63 2407.90 83.03 o 1 1 1 125.10 124.53 5.46 o 2 1 1 1918.87 1866.79 21.23 o 3 1 1 182.42 229.57 5.82 o 4 1 1 60.27 67.14 4.50 o 5 1 1 338.35 372.49 24.23 o 6 1 1 18.30 13.65 4.54 o -6 2 1 255.27 270.64 27.06 o -5 2 1 32.07 35.99 4.87 o -4 2 1 72.01 78.76 6.15 o -3 2 1 947.56 994.75 30.58 o -2 2 1 2971.63 3132.10 38.54 o -1 2 1 22268.57 23094.25 319.03 o 0 2 1 3058.12 2167.69 45.42 o 1 2 1 71.94 74.07 8.71 o 2 2 1 978.44 1059.65 31.04 o 3 2 1 251.52 294.88 6.96 o 4 2 1 383.49 444.32 13.03 o 5 2 1 160.01 189.89 12.48 o 6 2 1 87.12 86.38 10.61 o -6 3 1 9.46 14.61 8.49 o -5 3 1 264.67 306.37 19.02 o -4 3 1 422.93 454.73 27.97 o -3 3 1 629.48 680.48 35.98 o -2 3 1 705.23 749.68 10.21 o -1 3 1 641.29 663.41 15.45 o 0 3 1 4524.18 3970.44 184.30 o 1 3 1 4269.50 3530.24 63.31 o 2 3 1 671.22 697.35 16.45 o 3 3 1 590.33 594.36 35.13 o 4 3 1 484.75 524.52 7.87 o 5 3 1 85.90 88.82 11.38 o 6 3 1 50.74 61.63 4.83 o -6 4 1 88.26 87.93 5.85 o -5 4 1 19.70 13.83 7.90 o -4 4 1 30.23 37.21 4.90 o -3 4 1 312.87 349.63 7.28 o -2 4 1 1894.18 2097.17 31.02 o -1 4 1 849.59 815.29 15.51 o 0 4 1 732.28 693.35 13.43 o 1 4 1 383.04 344.69 11.17 o 2 4 1 327.20 351.31 22.79 o 3 4 1 708.84 776.36 42.52 o 4 4 1 1544.04 1630.94 33.47 o 5 4 1 45.70 53.69 10.49 o 6 4 1 36.86 31.53 4.09 o -6 5 1 38.54 62.18 13.95 o -5 5 1 365.28 410.71 7.26 o -4 5 1 77.11 89.26 6.08 o -3 5 1 581.69 647.38 9.21 o -2 5 1 249.21 294.93 8.58 o -1 5 1 282.16 354.96 11.24 o 0 5 1 1719.61 1881.41 33.36 o 1 5 1 2009.11 1675.48 30.81 o 2 5 1 65.20 64.07 6.50 o 3 5 1 315.24 306.35 19.61 o 4 5 1 251.78 241.00 11.09 o 5 5 1 94.39 95.13 5.59 o 6 5 1 72.61 61.37 5.98 o -5 6 1 57.54 67.61 4.84 o -4 6 1 23.22 41.89 5.88 o -3 6 1 211.41 254.88 10.90 o -2 6 1 1612.93 1709.63 26.43 o -1 6 1 482.71 605.65 14.45 o 0 6 1 1117.80 1444.54 26.80 o 1 6 1 196.24 220.13 10.51 o 2 6 1 725.30 667.83 14.33 o 3 6 1 406.10 411.07 14.72 o 4 6 1 390.34 360.61 7.44 o 5 6 1 3.47 2.51 4.05 o -5 7 1 95.34 93.88 5.82 o -4 7 1 151.65 162.35 4.10 o -3 7 1 439.61 524.66 9.20 o -2 7 1 75.22 104.95 10.08 o -1 7 1 520.78 703.89 16.42 o 0 7 1 1200.96 1328.01 93.13 o 1 7 1 950.84 1058.85 23.63 o 2 7 1 164.87 193.33 9.97 o 3 7 1 78.39 89.47 6.10 o 4 7 1 83.82 83.72 4.86 o 5 7 1 60.92 41.37 5.11 o -4 8 1 40.29 47.33 4.10 o -3 8 1 112.76 127.31 12.14 o -2 8 1 636.90 730.86 15.70 o -1 8 1 419.87 542.69 10.50 o 0 8 1 276.54 314.40 12.29 o 1 8 1 303.43 382.69 8.97 o 2 8 1 265.50 275.18 8.17 o 3 8 1 240.14 266.81 17.04 o 4 8 1 65.14 72.23 7.13 o -4 9 1 154.37 146.25 8.57 o -3 9 1 21.50 30.63 7.17 o -2 9 1 16.49 39.15 9.86 o -1 9 1 453.76 615.61 14.58 o 0 9 1 455.25 511.09 20.42 o 1 9 1 286.05 345.21 20.82 o 2 9 1 351.67 392.47 10.53 o 3 9 1 21.12 33.19 8.03 o 4 9 1 23.85 30.56 4.44 o -3 10 1 123.60 138.36 6.07 o -2 10 1 75.43 98.06 17.29 o -1 10 1 497.35 571.80 64.63 o 0 10 1 12.04 18.92 5.35 o 1 10 1 57.32 57.62 8.70 o 2 10 1 123.32 141.00 26.22 o 3 10 1 167.38 185.94 6.91 o -2 11 1 33.70 50.61 11.20 o -1 11 1 95.96 108.20 6.98 o 0 11 1 143.16 170.99 7.62 o 1 11 1 180.16 184.80 18.44 o 2 11 1 106.16 114.42 7.72 o -4 -9 2 14.88 16.28 6.77 o -3 -9 2 7.76 14.30 7.32 o 3 -9 2 162.56 123.99 8.74 o 4 -9 2 238.93 169.34 8.50 o -4 -8 2 151.49 110.91 6.18 o -3 -8 2 191.35 126.51 8.41 o -2 -8 2 100.75 72.40 6.01 o 2 -8 2 235.61 148.99 6.78 o 3 -8 2 201.28 139.96 8.80 o 4 -8 2 14.95 21.49 7.68 o -5 -7 2 34.08 49.02 8.52 o -4 -7 2 40.26 42.75 5.69 o -3 -7 2 305.97 226.81 9.97 o -2 -7 2 466.82 342.76 11.32 o 2 -7 2 88.33 55.01 6.45 o 3 -7 2 419.97 330.57 9.19 o 4 -7 2 283.59 241.74 7.51 o 5 -7 2 162.76 133.92 8.52 o -5 -6 2 47.00 41.40 8.76 o -4 -6 2 130.93 131.95 6.88 o -3 -6 2 400.95 299.26 9.84 o -2 -6 2 40.02 39.26 7.80 o -1 -6 2 170.30 117.01 6.49 o 2 -6 2 382.98 310.43 10.57 o 3 -6 2 699.59 657.18 14.27 o 4 -6 2 68.08 68.94 8.95 o 5 -6 2 15.89 30.03 8.33 o -6 -5 2 63.83 65.84 6.00 o -5 -5 2 6.88 2.93 8.59 o -4 -5 2 126.71 120.80 9.17 o -3 -5 2 605.25 605.76 15.52 o -2 -5 2 942.85 826.23 18.85 o -1 -5 2 1839.34 1187.39 25.82 o 1 -5 2 151.86 112.03 6.08 o 2 -5 2 119.35 97.28 9.05 o 3 -5 2 1708.11 1808.61 28.79 o 4 -5 2 71.93 70.63 6.55 o 5 -5 2 83.97 87.67 6.56 o -6 -4 2 101.02 136.58 8.87 o -5 -4 2 66.17 70.37 9.35 o -4 -4 2 301.60 340.81 8.78 o -3 -4 2 783.15 834.89 17.18 o -2 -4 2 3695.47 3721.99 68.28 o -1 -4 2 289.10 227.15 9.41 o 1 -4 2 2133.42 1550.34 32.06 o 2 -4 2 583.52 586.18 13.40 o 3 -4 2 545.31 616.82 13.43 o 4 -4 2 11.02 11.45 6.18 o 5 -4 2 137.13 173.71 9.28 o 6 -4 2 72.25 71.05 6.14 o -6 -3 2 54.00 62.57 6.48 o -5 -3 2 83.23 86.76 9.75 o -4 -3 2 96.72 96.94 7.31 o -3 -3 2 412.99 453.79 12.32 o -2 -3 2 1388.77 1470.62 27.08 o -1 -3 2 872.70 608.02 14.36 o 1 -3 2 353.87 306.29 9.02 o 2 -3 2 541.18 612.74 13.94 o 3 -3 2 1910.49 2173.97 30.08 o 4 -3 2 397.42 471.18 12.01 o 5 -3 2 81.52 86.60 6.36 o 6 -3 2 58.06 66.09 5.82 o -6 -2 2 18.76 18.44 5.99 o -5 -2 2 323.63 403.44 33.04 o -4 -2 2 143.21 183.27 10.74 o -3 -2 2 1551.27 1759.19 25.45 o -2 -2 2 2672.78 3073.74 46.44 o -1 -2 2 5093.75 5347.99 87.55 o 1 -2 2 2294.26 2179.54 39.10 o 2 -2 2 2192.06 2391.82 26.51 o 3 -2 2 1248.70 1442.50 35.00 o 4 -2 2 768.00 900.95 18.48 o 5 -2 2 458.36 571.67 9.21 o 6 -2 2 61.04 71.17 3.99 o -6 -1 2 30.65 40.44 6.26 o -5 -1 2 391.06 466.92 18.60 o -4 -1 2 66.36 75.69 4.31 o -3 -1 2 229.23 250.23 5.04 o -2 -1 2 1314.54 1383.75 73.24 o -1 -1 2 8116.79 7575.83 117.31 o 1 -1 2 1500.73 1387.09 132.30 o 2 -1 2 1768.04 2015.86 41.61 o 3 -1 2 40.71 50.16 5.99 o 4 -1 2 979.75 1149.07 25.12 o 5 -1 2 134.86 171.99 5.36 o 6 -1 2 15.59 18.05 4.06 o -6 0 2 35.13 48.87 7.38 o -5 0 2 211.81 270.98 20.60 o -4 0 2 466.93 508.79 25.74 o -3 0 2 2641.20 3000.91 32.58 o -2 0 2 1730.01 1943.59 23.37 o -1 0 2 727.72 634.47 14.00 o 1 0 2 3991.43 3880.05 58.34 o 2 0 2 791.85 842.38 14.67 o 3 0 2 449.35 447.83 19.22 o 4 0 2 20.51 23.33 6.04 o 5 0 2 502.47 549.53 8.81 o 6 0 2 53.92 63.76 6.64 o -6 1 2 14.15 23.93 3.85 o -5 1 2 337.37 385.02 14.31 o -4 1 2 69.72 68.84 4.56 o -3 1 2 281.81 302.49 6.42 o -2 1 2 1266.53 1314.45 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