#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211098.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_2211098_Fobs loop_ _publ_author_name 'Harrison, William T. A.' 'Yathirajan, H. S.' 'Narayana, B.' 'Mithun, A.' 'Sarojini, B. K.' _publ_section_title ; (2E)-1-(4-Chlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one ; _journal_coeditor_code LH2180 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5290 _journal_page_last o5292 _journal_volume 62 _journal_year 2006 _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 90.376 _cell_angle_gamma 90.000 _cell_length_a 33.3710 _cell_length_b 6.9767 _cell_length_c 5.8228 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file lh2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HSY39 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.58 _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 -15 1 -7 300.73 208.63 40.19 o -13 1 -7 970.47 972.84 79.34 o -11 1 -7 163.86 160.00 54.32 o -9 1 -7 90.10 52.41 20.64 o -7 1 -7 19.65 17.67 17.70 o -5 1 -7 33.71 4.22 14.63 o -3 1 -7 1020.53 1039.65 88.86 o -1 1 -7 425.32 478.84 32.72 o 1 1 -7 31.32 22.22 14.42 o 3 1 -7 44.86 19.42 14.27 o 5 1 -7 45.91 66.20 18.05 o 7 1 -7 485.74 468.76 42.43 o 9 1 -7 613.49 697.36 41.97 o 11 1 -7 191.29 126.21 20.06 o 13 1 -7 432.00 363.87 32.53 o 15 1 -7 16.66 5.50 21.56 o -12 2 -7 1.06 -23.79 23.79 o -10 2 -7 30.35 45.61 72.70 o -8 2 -7 122.37 167.32 61.27 o -6 2 -7 19.29 9.20 20.14 o -4 2 -7 247.66 266.24 28.93 o -2 2 -7 178.82 215.72 29.89 o 0 2 -7 197.92 269.39 28.99 o 2 2 -7 110.69 113.49 15.40 o 4 2 -7 112.59 107.24 17.66 o 6 2 -7 25.12 9.64 20.01 o 8 2 -7 79.94 47.22 15.41 o 10 2 -7 158.20 167.18 23.54 o 12 2 -7 28.52 32.58 19.13 o -7 3 -7 42.29 57.55 26.23 o -5 3 -7 25.25 35.91 23.18 o -3 3 -7 285.87 248.92 35.46 o -1 3 -7 117.11 83.32 16.35 o 1 3 -7 14.23 -3.57 32.90 o 3 3 -7 31.41 43.67 20.03 o 5 3 -7 119.74 104.57 23.80 o 7 3 -7 186.84 162.31 28.79 o -16 0 -6 351.17 257.46 40.96 o -14 0 -6 256.82 188.53 32.38 o -12 0 -6 138.38 122.55 26.00 o -10 0 -6 191.72 193.64 20.06 o -8 0 -6 689.43 719.00 46.39 o -6 0 -6 735.90 715.03 46.25 o -4 0 -6 573.46 539.62 45.97 o -2 0 -6 1291.88 1314.56 59.60 o 0 0 -6 897.10 1008.76 54.11 o 2 0 -6 1823.89 1810.15 95.27 o 4 0 -6 91.07 51.75 12.00 o 6 0 -6 71.47 114.37 21.61 o 8 0 -6 376.15 387.95 27.46 o 10 0 -6 482.76 528.56 49.96 o 12 0 -6 1657.19 1929.38 177.15 o 14 0 -6 284.71 254.08 51.14 o 16 0 -6 173.79 171.72 30.56 o 18 0 -6 72.34 59.00 20.62 o 20 0 -6 1058.22 1360.02 107.91 o 22 0 -6 158.40 125.68 24.35 o 24 0 -6 495.12 502.37 47.92 o 26 0 -6 133.96 128.05 39.17 o -23 1 -6 31.61 11.37 25.10 o -21 1 -6 11.83 0.59 27.08 o -19 1 -6 22.49 20.47 26.15 o -17 1 -6 111.39 81.79 29.61 o -15 1 -6 178.27 142.86 32.12 o -13 1 -6 116.38 126.62 27.59 o -11 1 -6 147.83 143.29 35.22 o -9 1 -6 1.65 2.60 9.04 o -7 1 -6 36.69 26.22 9.26 o -5 1 -6 19.78 15.06 8.13 o -3 1 -6 27.04 45.55 12.87 o -1 1 -6 113.92 88.59 10.68 o 1 1 -6 46.08 42.89 10.38 o 3 1 -6 9.70 15.55 6.11 o 5 1 -6 23.23 19.99 6.73 o 7 1 -6 28.72 17.03 7.75 o 9 1 -6 184.10 159.42 14.24 o 11 1 -6 286.74 248.29 22.18 o 13 1 -6 70.70 54.11 9.71 o 15 1 -6 18.76 13.68 11.24 o 17 1 -6 46.72 46.57 13.87 o 19 1 -6 32.17 28.78 10.27 o 21 1 -6 111.35 124.06 16.31 o 23 1 -6 26.79 8.10 12.83 o 25 1 -6 9.78 5.14 13.07 o -24 2 -6 100.36 117.58 35.22 o -22 2 -6 312.87 290.28 43.80 o -20 2 -6 231.00 128.16 34.68 o -18 2 -6 855.37 794.80 78.00 o -16 2 -6 190.28 197.90 25.89 o -14 2 -6 118.16 114.27 19.54 o -12 2 -6 43.99 29.96 14.29 o -10 2 -6 232.56 239.97 30.56 o -8 2 -6 445.32 422.85 33.81 o -6 2 -6 372.92 304.09 45.51 o -4 2 -6 471.75 514.93 31.76 o -2 2 -6 834.81 871.93 37.08 o 0 2 -6 514.55 565.63 41.81 o 2 2 -6 1119.19 1097.01 45.03 o 4 2 -6 35.36 40.69 14.41 o 6 2 -6 50.66 22.72 12.52 o 8 2 -6 381.74 495.79 63.41 o 10 2 -6 289.93 276.77 29.29 o 12 2 -6 906.79 969.74 67.63 o 14 2 -6 239.08 269.49 30.83 o 16 2 -6 88.17 70.90 25.46 o 18 2 -6 31.92 54.89 30.56 o 20 2 -6 718.04 703.05 95.62 o 22 2 -6 122.58 82.56 35.73 o 24 2 -6 327.63 348.60 43.09 o -21 3 -6 89.14 123.11 31.92 o -19 3 -6 67.12 61.52 24.36 o -17 3 -6 515.55 501.60 49.59 o -15 3 -6 802.32 838.07 59.39 o -13 3 -6 539.61 604.61 58.95 o -11 3 -6 676.69 597.01 43.71 o -9 3 -6 24.01 40.28 19.60 o -7 3 -6 249.59 273.93 43.47 o -5 3 -6 40.40 41.17 17.87 o -3 3 -6 127.05 133.15 25.74 o -1 3 -6 422.88 471.63 44.83 o 1 3 -6 262.45 331.41 31.11 o 3 3 -6 126.45 116.70 23.21 o 5 3 -6 93.83 129.06 22.80 o 7 3 -6 88.04 87.84 22.85 o 9 3 -6 845.45 1010.49 68.41 o 11 3 -6 1388.04 1571.43 98.38 o 13 3 -6 271.98 315.80 31.86 o 15 3 -6 70.90 42.64 23.53 o 17 3 -6 164.64 152.03 35.84 o 19 3 -6 184.49 171.37 44.03 o 21 3 -6 493.54 579.71 75.90 o -16 4 -6 62.25 1.49 33.48 o -14 4 -6 35.66 12.18 17.26 o -12 4 -6 34.88 10.68 29.48 o -10 4 -6 272.11 219.45 53.33 o -8 4 -6 200.63 168.63 41.24 o -6 4 -6 10.09 -4.24 18.21 o -4 4 -6 288.72 292.58 44.42 o -2 4 -6 182.19 165.78 31.20 o 0 4 -6 45.31 45.32 21.05 o 2 4 -6 172.73 190.05 46.53 o 4 4 -6 1.31 21.59 18.41 o 6 4 -6 36.61 -2.47 16.40 o 8 4 -6 367.06 396.63 41.96 o 10 4 -6 103.38 102.82 23.44 o 12 4 -6 112.84 159.85 30.74 o 14 4 -6 177.14 180.11 27.41 o 16 4 -6 13.46 12.84 16.80 o 18 4 -6 13.78 32.89 26.87 o -5 5 -6 5.31 52.18 32.69 o -3 5 -6 101.02 173.80 39.86 o -1 5 -6 198.13 141.22 38.42 o 1 5 -6 295.91 291.17 41.51 o 3 5 -6 364.37 326.05 41.15 o 5 5 -6 58.01 67.73 23.03 o 7 5 -6 11.10 7.56 18.01 o 9 5 -6 534.42 585.87 47.63 o 11 5 -6 1040.41 1263.28 77.87 o -25 1 -5 924.17 984.69 82.18 o -23 1 -5 741.76 688.14 59.12 o -21 1 -5 84.04 83.23 22.64 o -19 1 -5 52.09 37.45 21.11 o -17 1 -5 1099.02 1021.76 86.12 o -15 1 -5 3913.66 3967.04 126.23 o -13 1 -5 955.91 943.56 48.78 o -11 1 -5 1503.90 1552.81 45.17 o -9 1 -5 241.44 252.36 10.42 o -7 1 -5 1334.44 1340.83 32.83 o -5 1 -5 1975.96 1995.81 50.86 o -3 1 -5 214.72 197.86 12.38 o -1 1 -5 62.76 58.92 6.42 o 1 1 -5 1296.49 1272.39 33.46 o 3 1 -5 1155.72 1106.09 33.59 o 5 1 -5 2044.92 1954.34 62.21 o 7 1 -5 443.04 463.37 20.43 o 9 1 -5 1744.54 1705.32 53.71 o 11 1 -5 6290.87 6147.14 126.02 o 13 1 -5 773.59 796.33 21.53 o 15 1 -5 84.52 76.77 8.74 o 17 1 -5 445.04 393.11 30.76 o 19 1 -5 64.24 60.89 12.78 o 21 1 -5 382.70 421.05 23.50 o 23 1 -5 835.82 924.25 58.55 o 25 1 -5 604.88 603.53 33.00 o 27 1 -5 628.78 712.45 44.14 o 29 1 -5 197.53 234.32 41.32 o 31 1 -5 425.57 419.22 42.18 o -28 2 -5 85.14 90.06 24.67 o -26 2 -5 234.68 226.19 34.40 o -22 2 -5 53.40 11.78 23.49 o -20 2 -5 62.23 93.47 24.82 o -18 2 -5 89.80 96.96 20.83 o -16 2 -5 760.80 755.35 64.55 o -14 2 -5 595.75 596.42 67.61 o -12 2 -5 45.75 57.83 17.67 o -10 2 -5 191.87 201.54 12.50 o -8 2 -5 67.77 83.72 8.27 o -6 2 -5 449.25 457.60 23.15 o -4 2 -5 395.80 422.68 19.31 o -2 2 -5 3.24 8.62 5.50 o 0 2 -5 51.34 30.28 6.65 o 2 2 -5 481.39 483.90 26.73 o 4 2 -5 235.66 231.83 13.29 o 6 2 -5 53.87 55.72 5.55 o 8 2 -5 83.35 70.08 5.56 o 10 2 -5 194.47 191.07 9.37 o 12 2 -5 528.45 528.30 18.54 o 14 2 -5 739.21 675.64 27.87 o 16 2 -5 111.83 122.92 16.99 o 18 2 -5 43.32 40.82 11.65 o 20 2 -5 59.86 26.81 13.99 o 22 2 -5 170.54 171.41 22.25 o 24 2 -5 178.99 172.97 25.69 o 26 2 -5 122.47 92.21 21.02 o 28 2 -5 55.62 50.04 15.42 o 30 2 -5 61.12 87.02 22.88 o -27 3 -5 89.19 89.48 31.89 o -25 3 -5 267.53 259.13 40.32 o -23 3 -5 413.47 409.70 49.23 o -21 3 -5 129.29 113.94 28.25 o -19 3 -5 146.29 106.87 31.81 o -17 3 -5 332.34 320.85 31.47 o -15 3 -5 1130.47 1182.21 77.39 o -13 3 -5 273.82 324.70 43.67 o -11 3 -5 489.90 515.36 65.32 o -9 3 -5 60.83 36.49 15.03 o -7 3 -5 1025.59 1023.54 49.65 o -5 3 -5 697.02 629.71 40.71 o -3 3 -5 19.05 25.30 8.92 o -1 3 -5 109.94 118.44 17.67 o 1 3 -5 342.22 344.53 21.39 o 3 3 -5 515.16 503.83 24.94 o 5 3 -5 1304.27 1246.38 35.56 o 7 3 -5 3.78 2.88 7.03 o 9 3 -5 721.74 653.09 29.57 o 11 3 -5 2087.71 2090.20 177.54 o 13 3 -5 164.01 160.79 23.84 o 15 3 -5 18.86 42.75 15.25 o 17 3 -5 193.59 183.22 20.08 o 19 3 -5 53.60 70.10 13.40 o 21 3 -5 52.51 61.80 19.34 o 23 3 -5 165.53 225.26 45.52 o 25 3 -5 287.46 272.87 26.13 o 27 3 -5 355.10 276.32 38.80 o 29 3 -5 105.44 36.91 84.67 o -24 4 -5 205.11 141.65 26.41 o -22 4 -5 42.41 33.74 27.23 o -20 4 -5 99.69 97.04 25.10 o -18 4 -5 110.26 112.53 35.20 o -16 4 -5 1222.39 1147.84 95.96 o -14 4 -5 958.07 971.04 113.17 o -12 4 -5 101.96 90.12 32.86 o -10 4 -5 253.03 249.55 31.71 o -8 4 -5 138.09 154.77 35.38 o -6 4 -5 752.08 649.23 111.40 o -2 4 -5 3.52 -10.70 10.70 o 0 4 -5 87.29 76.73 29.33 o 2 4 -5 841.60 1089.64 58.02 o 4 4 -5 437.10 473.46 37.48 o 6 4 -5 207.88 283.08 30.77 o 8 4 -5 116.24 143.66 22.56 o 10 4 -5 306.98 354.69 63.64 o 12 4 -5 786.27 884.44 106.91 o 14 4 -5 1213.71 1364.88 85.50 o 16 4 -5 159.27 180.99 24.01 o 18 4 -5 104.47 50.16 31.64 o 20 4 -5 109.72 144.55 29.07 o 22 4 -5 295.02 284.21 53.25 o 24 4 -5 259.55 304.83 54.92 o 26 4 -5 238.25 109.10 53.74 o -1 5 -5 110.92 60.71 22.80 o 1 5 -5 82.33 70.88 23.67 o 3 5 -5 81.88 77.82 28.13 o 5 5 -5 494.30 623.74 40.65 o 7 5 -5 263.90 282.15 28.38 o 9 5 -5 110.62 111.06 24.02 o 11 5 -5 109.00 131.68 29.10 o 13 5 -5 36.36 34.97 18.79 o 15 5 -5 110.65 110.67 25.58 o 17 5 -5 97.28 15.16 28.46 o 19 5 -5 274.86 256.57 42.21 o 21 5 -5 34.78 -42.80 42.80 o -2 6 -5 11.79 1.28 22.95 o 0 6 -5 30.84 -6.89 20.24 o 2 6 -5 373.82 349.32 47.57 o 4 6 -5 304.77 305.64 35.96 o 6 6 -5 352.35 402.57 50.55 o 8 6 -5 17.88 23.17 30.24 o 10 6 -5 162.41 135.24 25.73 o 12 6 -5 234.13 293.24 34.52 o 14 6 -5 666.88 737.01 76.98 o -30 0 -4 900.97 694.34 93.68 o -28 0 -4 25.61 30.35 46.65 o -26 0 -4 690.03 659.53 92.65 o -24 0 -4 710.65 714.31 50.72 o -22 0 -4 788.13 768.24 51.25 o -20 0 -4 35.72 36.68 16.74 o -18 0 -4 1262.80 1248.67 73.78 o -16 0 -4 3935.28 3761.48 161.41 o -14 0 -4 6026.15 6205.28 235.14 o -12 0 -4 4038.80 4222.69 114.29 o -10 0 -4 1025.96 1071.88 34.25 o -8 0 -4 763.05 733.45 61.53 o -6 0 -4 733.27 725.63 20.23 o -4 0 -4 4136.29 4213.93 176.12 o -2 0 -4 633.37 544.99 27.61 o 0 0 -4 1778.60 1842.42 56.11 o 2 0 -4 878.50 922.63 30.00 o 4 0 -4 661.93 704.63 23.76 o 6 0 -4 920.14 925.19 32.64 o 8 0 -4 6009.62 5927.09 129.92 o 10 0 -4 2094.06 2096.24 48.56 o 12 0 -4 2468.22 2432.83 81.58 o 14 0 -4 4788.04 4968.13 142.65 o 16 0 -4 1177.48 1259.52 50.25 o 18 0 -4 511.27 528.14 24.24 o 20 0 -4 575.32 598.67 31.26 o 22 0 -4 400.41 415.68 25.87 o 24 0 -4 276.73 298.65 20.13 o 26 0 -4 2601.75 2682.75 133.16 o 28 0 -4 1052.33 1038.78 64.31 o 30 0 -4 261.69 242.96 42.14 o 32 0 -4 125.59 92.55 34.76 o 34 0 -4 208.59 186.79 45.31 o 36 0 -4 418.63 398.17 62.55 o -31 1 -4 35.35 -19.70 38.90 o -29 1 -4 26.28 70.23 36.78 o -27 1 -4 14.43 -3.88 34.90 o -25 1 -4 36.44 43.88 14.41 o -23 1 -4 170.25 172.34 13.89 o -21 1 -4 48.19 44.27 9.94 o -19 1 -4 33.33 47.44 9.16 o -17 1 -4 41.68 34.44 6.46 o -15 1 -4 204.20 217.44 11.66 o -13 1 -4 432.03 441.88 20.65 o -11 1 -4 19.12 30.96 5.52 o -9 1 -4 19.10 28.58 4.62 o -7 1 -4 33.73 27.41 3.74 o -5 1 -4 125.11 124.66 5.43 o -3 1 -4 308.78 326.96 9.59 o -1 1 -4 321.19 332.93 10.36 o 1 1 -4 27.43 26.84 4.72 o 3 1 -4 133.30 126.00 6.97 o 5 1 -4 119.28 121.08 5.13 o 7 1 -4 64.54 72.04 4.30 o 9 1 -4 469.00 449.84 12.70 o 11 1 -4 58.70 58.99 5.26 o 13 1 -4 230.88 232.18 9.27 o 15 1 -4 51.52 51.85 5.96 o 17 1 -4 76.94 65.44 7.21 o 19 1 -4 112.28 120.75 12.24 o 21 1 -4 84.77 95.91 11.00 o 23 1 -4 84.58 72.98 10.17 o 25 1 -4 47.42 73.58 15.29 o 27 1 -4 37.97 64.33 14.12 o 29 1 -4 26.06 30.60 8.84 o 31 1 -4 18.01 26.55 19.25 o 33 1 -4 6.75 11.07 18.41 o 35 1 -4 99.21 89.22 43.56 o -30 2 -4 527.15 295.55 73.34 o -28 2 -4 6.21 10.74 16.53 o -26 2 -4 441.60 398.43 35.72 o -24 2 -4 306.35 291.95 25.70 o -22 2 -4 505.32 483.95 33.58 o -20 2 -4 144.96 157.31 13.16 o -18 2 -4 753.74 704.49 23.81 o -16 2 -4 2512.67 2599.74 73.22 o -14 2 -4 3542.57 3629.06 121.29 o -12 2 -4 2454.47 2679.19 95.42 o -10 2 -4 671.84 659.31 30.80 o -8 2 -4 539.52 545.52 25.04 o -6 2 -4 460.36 424.80 16.66 o -4 2 -4 2536.84 2700.12 53.62 o -2 2 -4 300.63 281.10 13.27 o 0 2 -4 1057.43 1114.77 26.73 o 2 2 -4 703.21 679.44 16.55 o 4 2 -4 351.74 358.35 13.16 o 6 2 -4 567.64 514.18 14.23 o 8 2 -4 3995.14 3995.75 70.42 o 10 2 -4 1391.82 1414.89 29.81 o 12 2 -4 1271.41 1279.39 34.61 o 14 2 -4 2910.63 2960.50 73.80 o 16 2 -4 608.26 588.97 24.71 o 18 2 -4 312.46 279.36 19.91 o 20 2 -4 306.75 302.24 20.81 o 22 2 -4 216.45 213.29 18.76 o 24 2 -4 187.82 214.83 24.07 o 26 2 -4 1530.89 1630.04 89.43 o 28 2 -4 728.77 808.94 48.76 o 30 2 -4 265.91 269.67 45.26 o 32 2 -4 49.60 31.14 32.72 o 34 2 -4 191.08 167.19 38.56 o -29 3 -4 122.38 114.50 20.19 o -27 3 -4 64.16 56.77 15.17 o -25 3 -4 175.85 176.84 27.17 o -23 3 -4 838.44 866.56 54.51 o -21 3 -4 273.56 264.29 25.07 o -19 3 -4 217.44 231.64 23.57 o -17 3 -4 131.01 149.70 27.38 o -15 3 -4 950.60 1002.80 65.16 o -13 3 -4 2078.19 2228.50 112.36 o -11 3 -4 79.00 68.48 12.48 o -9 3 -4 94.41 64.41 10.24 o -7 3 -4 132.25 126.91 12.28 o -5 3 -4 584.87 610.54 22.14 o -3 3 -4 1452.19 1517.08 43.91 o -1 3 -4 1346.98 1394.39 42.22 o 1 3 -4 57.03 62.25 6.61 o 3 3 -4 616.77 572.40 21.24 o 5 3 -4 613.71 622.28 18.83 o 7 3 -4 311.35 298.48 16.95 o 9 3 -4 2228.04 2255.86 49.29 o 11 3 -4 305.33 312.61 16.14 o 13 3 -4 1040.65 1049.72 34.32 o 15 3 -4 272.48 276.76 21.29 o 17 3 -4 420.75 388.63 24.33 o 19 3 -4 444.92 457.37 29.43 o 21 3 -4 350.79 345.90 22.13 o 23 3 -4 402.10 390.61 33.29 o 25 3 -4 236.28 196.21 17.81 o 27 3 -4 244.02 210.28 23.59 o 29 3 -4 154.53 145.19 25.43 o 31 3 -4 72.23 61.49 17.72 o 33 3 -4 29.44 35.30 28.43 o -28 4 -4 17.23 18.11 21.90 o -26 4 -4 96.20 150.31 32.40 o -24 4 -4 1.08 9.85 15.61 o -22 4 -4 102.26 94.48 37.98 o -20 4 -4 519.53 606.12 46.77 o -18 4 -4 162.30 143.67 19.71 o -16 4 -4 717.10 670.37 49.15 o -14 4 -4 473.91 479.78 32.74 o -12 4 -4 420.12 411.48 37.73 o -10 4 -4 246.52 246.98 21.73 o -8 4 -4 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