#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211940.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_2211940_Fobs loop_ _publ_author_name 'Teh, Jeannie Bee-Jan' 'Patil, P. S.' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Dharmaprakash, S. M.' _publ_section_title ; 1-(4-Fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code SJ2180 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o54 _journal_page_last o56 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.048 _cell_angle_beta 73.313 _cell_angle_gamma 85.919 _cell_length_a 8.5325 _cell_length_b 8.8404 _cell_length_c 10.1468 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.6614 _[local]_cod_data_source_file sj2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' patil61_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.10 _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' 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 0 0 1525.55 1456.23 70.42 o 2 0 0 346.76 373.00 5.46 o 3 0 0 16.89 16.19 0.30 o 4 0 0 0.08 -0.16 0.08 o 5 0 0 519.16 463.69 6.09 o 6 0 0 7.65 11.53 0.31 o 7 0 0 746.43 709.33 8.55 o 8 0 0 1219.47 1168.48 14.17 o 9 0 0 8.80 9.75 0.55 o 10 0 0 1.38 3.19 0.80 o 11 0 0 31.11 30.44 1.24 o 12 0 0 3.62 5.07 0.96 o -12 1 0 0.35 0.79 0.44 o -11 1 0 38.83 41.91 2.52 o -10 1 0 74.81 72.86 3.07 o -9 1 0 24.32 23.13 1.17 o -8 1 0 200.36 199.63 2.84 o -7 1 0 96.10 97.82 1.37 o -6 1 0 21.27 26.03 0.44 o -5 1 0 96.65 93.79 0.98 o -4 1 0 67.98 90.70 0.88 o -3 1 0 1304.53 1454.22 16.27 o -2 1 0 7.76 8.80 0.21 o -1 1 0 1769.57 1841.06 26.19 o 0 1 0 12.64 12.54 0.32 o 1 1 0 1533.40 1562.28 23.18 o 2 1 0 278.80 288.26 4.35 o 3 1 0 454.32 494.12 6.19 o 4 1 0 93.31 110.60 1.16 o 5 1 0 44.08 55.42 0.76 o 6 1 0 11.49 13.42 0.44 o 7 1 0 942.16 916.88 9.88 o 8 1 0 5.07 5.82 0.46 o 9 1 0 20.05 16.76 0.78 o 10 1 0 16.76 18.61 0.77 o 11 1 0 4.48 4.84 0.39 o 12 1 0 3.42 3.50 1.37 o -12 2 0 7.58 7.39 0.83 o -11 2 0 0.09 0.13 0.39 o -10 2 0 33.72 33.22 1.20 o -9 2 0 18.37 18.94 1.15 o -8 2 0 35.84 33.31 0.81 o -7 2 0 990.50 974.63 10.94 o -6 2 0 19.61 18.84 0.38 o -5 2 0 113.48 118.25 1.19 o -4 2 0 232.23 265.93 2.70 o -3 2 0 1.63 0.42 0.08 o -2 2 0 304.84 310.47 3.34 o -1 2 0 725.86 777.44 16.32 o 0 2 0 42.79 47.23 0.78 o 1 2 0 3938.92 3774.22 70.29 o 2 2 0 942.19 917.90 11.38 o 3 2 0 62.11 51.83 1.39 o 4 2 0 63.37 66.58 0.79 o 5 2 0 2.59 2.50 0.15 o 6 2 0 224.88 235.61 2.34 o 7 2 0 326.53 315.44 4.05 o 8 2 0 18.87 17.48 0.74 o 9 2 0 16.28 13.18 1.49 o 10 2 0 0.25 -0.11 0.23 o 11 2 0 5.31 7.57 0.84 o 12 2 0 0.23 0.10 0.26 o -11 3 0 22.79 22.53 1.34 o -10 3 0 0.00 0.03 0.62 o -9 3 0 8.24 8.96 1.04 o -8 3 0 0.07 0.08 0.21 o -7 3 0 7.29 9.31 0.69 o -6 3 0 222.44 238.24 3.01 o -5 3 0 246.66 269.87 3.27 o -4 3 0 1950.75 2117.67 21.09 o -3 3 0 0.00 0.26 0.09 o -2 3 0 58.00 61.86 0.83 o -1 3 0 1273.58 1261.95 18.68 o 0 3 0 1124.70 1110.81 14.23 o 1 3 0 605.17 576.93 8.92 o 2 3 0 31.31 32.93 0.69 o 3 3 0 1026.30 1162.76 19.85 o 4 3 0 536.35 618.65 6.38 o 5 3 0 17.78 18.24 0.37 o 6 3 0 109.92 96.58 1.19 o 7 3 0 6.60 6.79 0.38 o 8 3 0 61.07 55.68 1.44 o 9 3 0 11.79 11.63 0.86 o 10 3 0 68.43 67.58 1.40 o 11 3 0 25.61 25.84 0.82 o 12 3 0 2.09 1.11 0.39 o -11 4 0 0.62 0.87 0.55 o -10 4 0 0.02 -0.05 0.39 o -9 4 0 6.58 4.71 0.52 o -8 4 0 19.90 15.19 0.61 o -7 4 0 40.40 43.80 1.02 o -6 4 0 171.14 171.85 2.76 o -5 4 0 107.35 115.81 1.49 o -4 4 0 81.86 76.27 1.05 o -3 4 0 9.70 5.07 0.26 o -2 4 0 19.42 17.44 0.38 o -1 4 0 26.66 38.83 0.74 o 0 4 0 307.95 335.99 3.99 o 1 4 0 6.80 7.45 0.68 o 2 4 0 31.05 23.14 0.61 o 3 4 0 249.34 264.61 4.11 o 4 4 0 0.25 0.10 0.12 o 5 4 0 63.84 66.53 0.87 o 6 4 0 1.36 4.05 0.23 o 7 4 0 1.12 1.12 0.19 o 8 4 0 0.00 -0.22 0.24 o 9 4 0 2.22 1.46 0.28 o 10 4 0 91.42 99.51 1.83 o 11 4 0 20.59 19.61 1.04 o -11 5 0 38.88 38.66 1.73 o -10 5 0 1.42 1.31 0.44 o -9 5 0 33.18 31.27 1.24 o -8 5 0 3.23 3.01 0.35 o -7 5 0 4.50 4.68 0.37 o -6 5 0 2.62 1.46 0.25 o -5 5 0 88.13 92.42 1.29 o -4 5 0 87.23 78.44 1.10 o -3 5 0 75.87 75.07 1.03 o -2 5 0 78.81 67.29 1.18 o -1 5 0 1608.29 1636.21 20.31 o 0 5 0 87.30 86.83 1.27 o 1 5 0 351.83 310.49 3.76 o 2 5 0 5.57 9.55 0.42 o 3 5 0 154.72 136.23 2.97 o 5 5 0 2.85 5.36 0.25 o 6 5 0 69.36 49.45 0.76 o 7 5 0 248.58 199.43 2.31 o 8 5 0 39.77 34.59 0.86 o 9 5 0 0.02 -0.05 0.29 o 10 5 0 18.54 18.17 0.68 o 11 5 0 0.00 0.02 0.28 o -10 6 0 10.57 10.12 0.78 o -9 6 0 20.61 19.72 1.11 o -8 6 0 4.68 5.06 0.42 o -7 6 0 16.65 17.09 0.64 o -6 6 0 1.33 1.75 0.34 o -5 6 0 118.79 111.75 1.75 o -4 6 0 110.68 116.19 1.53 o -3 6 0 66.07 60.84 1.18 o -2 6 0 403.56 385.64 5.14 o -1 6 0 37.59 38.79 0.84 o 0 6 0 110.46 118.91 1.85 o 1 6 0 23.62 24.10 0.63 o 2 6 0 20.10 15.96 0.60 o 3 6 0 53.15 54.31 1.22 o 4 6 0 1.49 1.50 0.23 o 5 6 0 10.77 7.24 0.28 o 6 6 0 163.13 131.93 1.64 o 7 6 0 48.60 41.15 0.71 o 8 6 0 18.47 13.02 0.57 o 9 6 0 43.73 40.19 1.11 o 10 6 0 88.36 93.94 3.26 o 11 6 0 51.81 53.64 1.40 o -10 7 0 1.35 -0.29 0.38 o -9 7 0 4.89 2.82 0.91 o -8 7 0 8.08 8.71 0.65 o -7 7 0 44.28 43.73 1.83 o -6 7 0 94.30 92.52 2.00 o -5 7 0 30.50 31.06 0.99 o -4 7 0 7.93 8.87 0.45 o -3 7 0 7.78 6.76 0.59 o -2 7 0 152.58 156.06 2.18 o -1 7 0 0.86 0.65 0.19 o 0 7 0 75.36 73.45 1.35 o 1 7 0 14.69 13.00 0.55 o 2 7 0 219.33 214.26 3.54 o 3 7 0 210.09 197.49 4.63 o 4 7 0 16.20 15.69 0.91 o 5 7 0 99.44 83.01 2.15 o 6 7 0 88.82 80.14 1.37 o 7 7 0 41.92 42.80 0.86 o 8 7 0 27.15 25.62 1.34 o 9 7 0 10.13 10.54 0.99 o 10 7 0 16.99 21.69 1.34 o -9 8 0 0.21 -0.86 0.64 o -8 8 0 7.42 7.33 0.65 o -7 8 0 5.92 7.39 0.62 o -6 8 0 377.15 364.91 5.89 o -5 8 0 348.54 339.07 5.72 o -4 8 0 16.01 16.37 0.63 o -3 8 0 33.88 31.77 0.86 o -2 8 0 0.64 1.20 0.23 o -1 8 0 4.18 4.32 0.38 o 0 8 0 1.06 1.06 0.24 o 1 8 0 0.93 0.50 0.26 o 2 8 0 804.89 781.44 11.40 o 3 8 0 604.11 570.39 21.45 o 4 8 0 157.03 150.64 3.58 o 5 8 0 26.07 25.80 1.11 o 6 8 0 0.05 0.10 0.31 o 7 8 0 43.59 45.22 0.93 o 8 8 0 4.20 3.96 0.67 o 9 8 0 58.12 63.28 2.43 o 10 8 0 90.23 89.86 3.10 o -8 9 0 8.95 9.10 1.37 o -7 9 0 8.48 8.36 0.69 o -6 9 0 93.30 92.41 2.15 o -5 9 0 584.14 571.94 9.96 o -4 9 0 443.96 425.97 11.41 o -3 9 0 2.26 2.77 0.51 o -2 9 0 4.05 3.39 0.35 o -1 9 0 6.64 5.92 0.56 o 0 9 0 5.99 5.82 0.42 o 1 9 0 316.08 292.40 4.78 o 2 9 0 38.56 36.49 1.12 o 3 9 0 342.46 315.34 5.15 o 4 9 0 75.81 67.99 3.81 o 5 9 0 3.01 3.33 0.46 o 6 9 0 6.99 8.73 0.77 o 7 9 0 3.65 6.35 0.62 o 8 9 0 5.65 7.95 0.93 o 9 9 0 254.74 276.79 7.19 o -7 10 0 2.45 2.27 0.62 o -6 10 0 25.27 25.98 1.09 o -5 10 0 10.73 10.35 0.74 o -4 10 0 24.52 21.58 0.95 o -3 10 0 2.33 1.69 0.35 o -2 10 0 28.60 28.25 0.90 o -1 10 0 5.94 5.73 0.53 o 0 10 0 49.21 45.69 1.32 o 1 10 0 47.27 45.34 1.32 o 2 10 0 0.17 -0.49 0.49 o 3 10 0 3.67 3.26 0.48 o 4 10 0 6.54 5.72 0.89 o 5 10 0 14.35 14.29 0.95 o 6 10 0 1.57 1.28 0.51 o 7 10 0 52.42 57.21 1.54 o -6 11 0 0.93 0.41 0.49 o -5 11 0 0.17 0.11 0.46 o -4 11 0 7.02 5.72 0.62 o -3 11 0 2.76 2.89 0.50 o -2 11 0 0.45 0.53 0.36 o -1 11 0 2.35 2.17 0.44 o 0 11 0 17.73 16.56 0.98 o 1 11 0 36.21 36.62 1.52 o 2 11 0 9.70 10.58 1.74 o 3 11 0 2.89 3.02 0.59 o 4 11 0 3.17 3.46 1.18 o 5 11 0 2.25 3.98 0.86 o 6 11 0 7.67 7.33 0.84 o 7 11 0 0.19 0.25 0.35 o -4 12 0 1.10 0.68 0.54 o -3 12 0 10.52 9.66 0.77 o -2 12 0 7.34 8.99 1.09 o -1 12 0 61.00 56.00 1.63 o 0 12 0 0.24 -0.48 0.31 o 1 12 0 3.44 3.24 1.07 o 2 12 0 2.68 3.75 0.66 o 3 12 0 25.59 24.33 1.28 o 4 12 0 26.33 29.09 1.43 o 5 12 0 2.39 1.37 1.07 o 6 12 0 40.41 46.62 1.90 o -2 13 0 4.53 3.97 0.70 o -1 13 0 0.03 0.56 0.50 o 0 13 0 2.41 3.03 0.66 o 1 13 0 1.05 1.14 0.88 o 2 13 0 1.05 2.04 1.05 o 3 13 0 14.01 16.15 1.17 o -2 -13 1 8.15 10.00 2.33 o -1 -13 1 80.90 84.31 2.59 o 0 -13 1 3.43 1.92 0.61 o 1 -13 1 1.73 1.05 1.05 o 2 -13 1 0.98 1.73 0.86 o -5 -12 1 37.22 40.04 1.87 o -4 -12 1 0.01 0.67 0.50 o -3 -12 1 13.69 13.06 1.02 o -2 -12 1 38.24 40.41 1.64 o -1 -12 1 1.94 2.02 0.55 o 0 -12 1 4.74 3.34 0.62 o 1 -12 1 4.21 4.65 0.58 o 2 -12 1 2.78 2.51 0.51 o 3 -12 1 2.09 2.00 0.49 o 4 -12 1 22.76 24.32 1.49 o -7 -11 1 5.70 6.36 0.53 o -6 -11 1 39.30 42.28 1.75 o -5 -11 1 137.68 139.72 4.86 o -4 -11 1 9.20 9.41 1.26 o -3 -11 1 52.90 55.03 1.89 o -2 -11 1 114.27 119.57 3.05 o -1 -11 1 7.96 7.76 0.76 o 0 -11 1 0.25 0.16 0.36 o 1 -11 1 42.31 40.05 1.27 o 2 -11 1 77.37 77.53 1.91 o 3 -11 1 45.33 46.53 1.42 o 4 -11 1 15.17 16.49 0.88 o 5 -11 1 0.36 0.08 0.34 o 6 -11 1 0.06 1.05 0.50 o -8 -10 1 40.53 46.61 2.24 o -7 -10 1 17.24 22.05 0.91 o -6 -10 1 45.13 48.18 1.80 o -5 -10 1 4.34 4.01 1.52 o -4 -10 1 10.11 10.25 0.83 o -3 -10 1 70.19 71.63 1.78 o -2 -10 1 1.16 1.55 0.37 o -1 -10 1 44.46 41.93 1.25 o 0 -10 1 4.33 4.00 0.46 o 1 -10 1 133.17 120.35 2.44 o 2 -10 1 229.97 215.70 3.35 o 3 -10 1 0.15 0.13 0.26 o 4 -10 1 2.11 3.51 0.48 o 5 -10 1 15.82 16.44 0.85 o 6 -10 1 0.22 0.40 0.36 o 7 -10 1 5.64 5.42 0.62 o -9 -9 1 235.83 268.81 7.06 o -8 -9 1 13.49 16.24 0.96 o -7 -9 1 0.08 0.07 0.29 o -6 -9 1 43.69 43.29 1.88 o -5 -9 1 0.00 0.11 0.33 o -4 -9 1 0.62 0.50 0.38 o -3 -9 1 71.80 69.18 1.68 o -2 -9 1 160.20 149.50 2.82 o -1 -9 1 35.80 34.39 1.06 o 0 -9 1 3.95 6.08 0.42 o 1 -9 1 116.18 106.65 2.24 o 2 -9 1 2.52 2.18 0.31 o 3 -9 1 2.13 1.78 0.60 o 4 -9 1 1.92 1.68 0.33 o 5 -9 1 92.42 91.60 2.05 o 6 -9 1 13.96 12.83 0.77 o 7 -9 1 10.71 11.03 0.76 o 8 -9 1 68.53 66.81 2.33 o -10 -8 1 113.84 121.74 3.87 o -9 -8 1 75.24 83.53 2.94 o -8 -8 1 16.80 20.49 0.68 o -7 -8 1 62.56 61.38 1.32 o -6 -8 1 36.83 36.88 1.08 o -5 -8 1 14.31 17.68 1.18 o -4 -8 1 36.01 35.21 1.36 o -3 -8 1 6.92 6.84 0.65 o -2 -8 1 1375.68 1302.20 18.52 o -1 -8 1 13.08 12.78 0.72 o 0 -8 1 0.84 2.38 0.85 o 1 -8 1 31.86 28.59 0.79 o 2 -8 1 14.96 13.42 0.49 o 3 -8 1 70.75 65.15 1.72 o 4 -8 1 205.06 208.24 3.13 o 5 -8 1 330.23 330.15 5.31 o 6 -8 1 88.15 85.83 1.95 o 7 -8 1 0.11 0.35 0.34 o 8 -8 1 4.76 4.77 1.05 o 9 -8 1 0.01 -0.08 0.45 o -10 -7 1 47.35 49.51 2.11 o -9 -7 1 3.52 3.93 0.70 o -8 -7 1 2.14 2.53 0.46 o -7 -7 1 0.79 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5.31 0.56 o 10 -6 1 1.10 1.91 0.45 o -11 -5 1 25.10 27.32 0.85 o -10 -5 1 1.49 1.88 0.32 o -9 -5 1 51.73 57.33 1.21 o -8 -5 1 12.84 15.84 0.50 o -7 -5 1 108.13 90.87 1.17 o -6 -5 1 145.05 129.95 1.39 o -5 -5 1 0.10 0.02 0.10 o -4 -5 1 0.14 1.66 0.18 o -3 -5 1 674.46 621.31 12.56 o -2 -5 1 416.39 464.43 10.90 o -1 -5 1 70.03 59.53 1.07 o 0 -5 1 557.83 638.44 7.41 o 1 -5 1 1383.80 1442.78 18.23 o 2 -5 1 40.74 35.14 0.66 o 3 -5 1 11.58 17.73 0.41 o 4 -5 1 22.28 20.66 0.46 o 5 -5 1 0.04 0.22 0.13 o 6 -5 1 183.74 173.37 2.36 o 7 -5 1 0.92 1.83 0.50 o 8 -5 1 279.05 241.59 4.15 o 9 -5 1 60.21 46.08 3.60 o 10 -5 1 3.56 3.58 0.52 o 11 -5 1 3.18 3.74 0.71 o -11 -4 1 46.46 49.70 1.21 o -10 -4 1 14.96 20.59 0.72 o -9 -4 1 14.88 15.36 0.58 o -8 -4 1 348.72 317.07 3.92 o -7 -4 1 5.90 7.47 0.29 o -6 -4 1 70.31 53.84 0.71 o -5 -4 1 3.90 8.23 0.24 o -4 -4 1 5.66 5.92 0.18 o -3 -4 1 66.52 69.77 1.32 o -2 -4 1 124.19 116.15 1.98 o -1 -4 1 0.92 2.25 0.32 o 0 -4 1 507.99 527.71 6.95 o 1 -4 1 122.02 121.35 1.78 o 2 -4 1 128.21 131.59 1.70 o 3 -4 1 168.48 183.35 2.07 o 4 -4 1 380.11 412.27 4.37 o 5 -4 1 5.68 6.23 0.27 o 6 -4 1 29.09 27.57 0.66 o 7 -4 1 0.28 0.11 0.19 o 8 -4 1 69.36 60.07 2.00 o 9 -4 1 114.89 108.34 2.33 o 10 -4 1 15.04 17.48 0.91 o 11 -4 1 73.18 75.61 2.45 o -11 -3 1 20.05 22.07 0.79 o -10 -3 1 0.15 -0.07 0.24 o -9 -3 1 49.68 41.03 0.99 o -8 -3 1 8.80 7.10 0.66 o -7 -3 1 11.91 7.30 0.28 o -6 -3 1 291.04 268.55 3.52 o -5 -3 1 0.02 0.50 0.11 o -4 -3 1 171.63 182.76 1.73 o -3 -3 1 1110.93 1206.79 14.20 o -2 -3 1 0.13 0.37 0.15 o -1 -3 1 2839.81 2842.02 36.23 o 0 -3 1 289.89 285.40 3.82 o 1 -3 1 913.99 901.83 11.60 o 2 -3 1 11.10 11.17 0.26 o 3 -3 1 10.77 11.56 0.29 o 4 -3 1 81.64 83.84 0.99 o 5 -3 1 32.79 37.22 0.62 o 6 -3 1 121.04 117.22 1.68 o 7 -3 1 18.35 14.30 0.68 o 8 -3 1 0.12 -0.04 0.50 o 9 -3 1 8.03 8.56 0.62 o 10 -3 1 1.60 1.64 0.50 o 11 -3 1 16.91 16.63 1.15 o 12 -3 1 0.91 0.96 0.60 o -12 -2 1 42.53 44.34 1.13 o -11 -2 1 17.11 17.67 0.70 o -10 -2 1 88.24 84.70 1.64 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