#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:16:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181155 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223429.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_2223429_Fobs loop_ _publ_author_name 'Loghmani-Khouzani, Hossein' 'Abdul Rahman, Noorsaadah' 'Robinson, Ward T.' 'Yaeghoobi, Marzieh' 'Kia, Reza' _publ_section_title ; (E)-3-(6-Nitrobenzo[d][1,3]dioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code HK2765 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2545 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.112 _cell_angle_beta 103.959 _cell_angle_gamma 105.384 _cell_length_a 7.3044 _cell_length_b 10.1264 _cell_length_c 12.8600 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file hk2765Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h10_620_0mP-1 R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.01 _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 1650.12 1590.62 16.53 o 2 0 0 6461.84 6157.76 62.46 o 3 0 0 1211.05 1169.61 14.55 o 4 0 0 48.49 45.13 1.24 o 5 0 0 287.16 283.17 4.51 o 6 0 0 295.41 307.23 5.04 o 7 0 0 130.53 132.61 4.59 o -8 1 0 0.04 -0.03 0.92 o -7 1 0 119.37 116.29 4.20 o -6 1 0 2.25 3.25 0.93 o -5 1 0 698.47 710.99 9.51 o -4 1 0 29.66 27.93 0.92 o -3 1 0 1406.57 1379.95 16.93 o -2 1 0 801.36 743.91 9.24 o -1 1 0 247.14 228.21 4.32 o 0 1 0 201.75 168.31 3.08 o 1 1 0 31.90 30.84 0.66 o 2 1 0 344.26 396.36 5.37 o 3 1 0 1.29 1.44 0.30 o 4 1 0 204.62 201.05 4.08 o 5 1 0 39.35 43.83 1.92 o 6 1 0 721.48 757.04 14.66 o 7 1 0 268.21 280.52 6.95 o -8 2 0 64.51 56.44 3.07 o -7 2 0 9.55 10.27 1.42 o -6 2 0 170.35 170.87 4.97 o -5 2 0 234.81 236.55 5.83 o -4 2 0 792.82 853.61 16.05 o -3 2 0 94.86 88.05 2.51 o -2 2 0 211.55 214.82 4.49 o -1 2 0 28.53 30.76 0.62 o 0 2 0 395.09 410.13 7.29 o 1 2 0 335.86 312.42 3.61 o 2 2 0 443.58 438.92 5.97 o 3 2 0 89.62 89.76 1.82 o 4 2 0 153.95 149.40 2.78 o 5 2 0 8.05 7.51 1.00 o 6 2 0 394.02 422.60 9.37 o 7 2 0 312.68 324.96 8.03 o -8 3 0 9.86 9.59 1.54 o -7 3 0 0.15 0.98 0.85 o -6 3 0 19.51 17.88 1.58 o -5 3 0 23.55 19.22 1.42 o -4 3 0 179.44 157.04 4.10 o -3 3 0 17.95 7.95 0.80 o -2 3 0 0.47 1.36 1.07 o -1 3 0 1192.01 1202.19 14.68 o 0 3 0 5.21 0.56 0.34 o 1 3 0 0.19 -0.04 0.17 o 2 3 0 19.42 16.38 0.57 o 3 3 0 159.48 181.59 3.50 o 4 3 0 115.49 106.66 2.28 o 5 3 0 31.76 29.24 1.86 o 6 3 0 105.29 102.75 3.78 o 7 3 0 37.48 41.98 2.64 o -8 4 0 21.19 22.02 2.05 o -7 4 0 55.62 57.02 2.86 o -6 4 0 54.57 52.78 2.56 o -5 4 0 232.93 215.53 5.54 o -4 4 0 16.14 18.97 1.36 o -3 4 0 536.63 559.37 10.97 o -2 4 0 819.52 826.93 10.97 o -1 4 0 216.80 238.65 3.43 o 0 4 0 234.33 214.16 4.49 o 1 4 0 117.97 133.38 2.53 o 2 4 0 580.02 620.12 7.12 o 3 4 0 659.53 692.27 8.06 o 4 4 0 0.02 -0.03 0.36 o 5 4 0 13.40 13.73 1.49 o 6 4 0 10.84 9.00 1.44 o -8 5 0 2.72 5.54 1.37 o -7 5 0 28.96 24.73 2.00 o -6 5 0 554.67 533.62 11.66 o -5 5 0 500.99 515.08 10.92 o -4 5 0 584.41 604.15 12.19 o -3 5 0 307.14 331.80 4.55 o -2 5 0 28.17 25.32 0.79 o -1 5 0 24.60 21.83 1.05 o 0 5 0 217.28 225.42 3.47 o 1 5 0 27.14 29.99 0.94 o 2 5 0 0.78 0.64 0.42 o 3 5 0 31.36 38.52 1.01 o 4 5 0 3.88 3.10 0.97 o 5 5 0 6.80 6.17 1.25 o 6 5 0 0.22 1.54 1.03 o -8 6 0 52.26 59.43 3.27 o -7 6 0 26.83 23.37 2.02 o -6 6 0 162.63 176.51 5.34 o -5 6 0 2.34 1.75 0.80 o -4 6 0 151.52 151.80 4.41 o -3 6 0 479.61 537.54 7.17 o -2 6 0 183.39 189.87 3.07 o -1 6 0 39.90 35.79 1.20 o 0 6 0 275.00 275.41 4.24 o 1 6 0 89.46 80.81 1.77 o 2 6 0 5.57 8.23 0.60 o 3 6 0 239.10 232.31 6.12 o 4 6 0 152.53 149.94 4.86 o 5 6 0 4.99 6.03 1.34 o -7 7 0 27.19 25.88 2.12 o -6 7 0 19.50 16.41 1.66 o -5 7 0 140.71 148.53 4.70 o -4 7 0 0.01 -0.03 0.59 o -3 7 0 5.55 10.35 0.60 o -2 7 0 121.38 103.86 2.12 o -1 7 0 163.00 173.80 3.11 o 0 7 0 22.21 21.36 1.81 o 1 7 0 415.37 386.60 5.82 o 2 7 0 27.33 33.12 2.02 o 3 7 0 110.80 106.14 3.92 o 4 7 0 10.01 6.44 1.31 o 5 7 0 23.67 17.93 1.98 o -7 8 0 16.99 17.85 1.93 o -6 8 0 2.11 1.03 0.86 o -5 8 0 0.27 0.42 0.71 o -4 8 0 37.09 36.41 2.24 o -3 8 0 152.46 152.46 4.64 o -2 8 0 58.11 58.45 3.24 o -1 8 0 642.73 654.99 9.13 o 0 8 0 37.14 39.49 1.33 o 1 8 0 5.55 5.93 1.08 o 2 8 0 10.70 7.81 1.27 o 3 8 0 0.32 0.49 0.90 o 4 8 0 112.29 111.22 4.46 o -7 9 0 29.31 30.22 2.41 o -6 9 0 149.34 133.65 4.88 o -5 9 0 193.78 179.90 5.64 o -4 9 0 97.82 88.88 3.61 o -3 9 0 592.92 579.59 12.56 o -2 9 0 16.52 17.84 1.53 o -1 9 0 341.13 330.87 4.44 o 0 9 0 548.58 535.29 8.08 o 1 9 0 212.79 195.26 5.58 o 2 9 0 77.27 72.21 3.32 o 3 9 0 80.25 77.49 3.63 o -6 10 0 0.25 0.20 0.81 o -5 10 0 52.97 49.63 2.86 o -4 10 0 5.48 6.63 1.34 o -3 10 0 12.10 15.70 1.68 o -2 10 0 46.45 47.18 1.66 o -1 10 0 33.11 34.91 1.56 o 0 10 0 4.77 5.94 0.86 o 1 10 0 10.94 12.78 1.58 o 2 10 0 8.79 9.75 1.53 o -5 11 0 53.91 59.51 3.36 o -4 11 0 32.64 31.97 2.47 o -3 11 0 9.04 10.78 1.61 o -2 11 0 3.11 3.97 1.19 o -1 11 0 25.03 27.85 1.47 o 0 11 0 93.34 112.66 3.05 o 1 11 0 30.07 35.66 5.41 o -2 12 0 41.85 42.48 2.81 o 2 -12 1 5.73 5.68 1.41 o -1 -11 1 0.38 -0.05 0.83 o 0 -11 1 47.08 53.80 2.05 o 1 -11 1 141.08 156.65 3.57 o 2 -11 1 33.73 37.75 2.58 o 3 -11 1 63.29 65.88 3.32 o 4 -11 1 10.98 11.85 1.69 o 5 -11 1 193.53 183.26 6.17 o -2 -10 1 22.23 23.44 2.10 o -1 -10 1 25.82 23.75 2.00 o 0 -10 1 136.58 135.79 3.21 o 1 -10 1 52.36 53.05 1.84 o 2 -10 1 357.37 353.94 5.80 o 3 -10 1 1.66 1.46 0.88 o 4 -10 1 52.38 47.31 2.71 o 5 -10 1 69.63 61.07 3.20 o 6 -10 1 40.51 34.03 2.59 o -3 -9 1 2.60 4.14 1.24 o -2 -9 1 243.35 245.19 6.73 o -1 -9 1 41.24 40.49 2.27 o 0 -9 1 22.12 19.35 1.14 o 1 -9 1 360.49 349.64 5.66 o 2 -9 1 240.70 243.56 4.24 o 3 -9 1 193.49 195.36 5.71 o 5 -9 1 65.22 62.90 3.10 o 6 -9 1 0.68 0.51 0.80 o 7 -9 1 0.04 1.05 0.90 o -4 -8 1 7.01 8.78 1.53 o -3 -8 1 36.68 30.66 2.22 o -2 -8 1 38.56 33.54 2.10 o -1 -8 1 452.56 453.67 9.80 o 0 -8 1 74.09 71.54 1.78 o 1 -8 1 849.73 854.43 11.53 o 2 -8 1 43.59 43.86 1.51 o 3 -8 1 117.41 128.61 4.20 o 4 -8 1 51.49 48.29 2.54 o 5 -8 1 43.72 45.29 2.56 o 6 -8 1 43.65 40.66 2.58 o 7 -8 1 9.45 9.88 1.54 o -5 -7 1 100.27 101.75 4.24 o -4 -7 1 251.69 251.82 6.95 o -3 -7 1 29.07 25.17 1.90 o -2 -7 1 78.21 84.60 3.22 o -1 -7 1 26.49 24.85 0.94 o 0 -7 1 7.62 6.32 0.55 o 1 -7 1 45.14 44.81 1.37 o 2 -7 1 115.36 114.84 2.28 o 3 -7 1 54.23 49.04 2.26 o 4 -7 1 140.57 145.14 4.46 o 5 -7 1 191.14 198.21 5.64 o 6 -7 1 13.73 13.20 1.53 o 7 -7 1 11.88 11.27 1.58 o -5 -6 1 107.08 98.29 4.00 o -4 -6 1 267.09 269.62 7.05 o -3 -6 1 110.85 108.36 3.71 o -2 -6 1 1.45 1.12 0.66 o -1 -6 1 73.12 71.76 1.57 o 0 -6 1 2.21 1.86 0.61 o 1 -6 1 31.30 32.69 1.06 o 2 -6 1 5.36 2.96 0.41 o 3 -6 1 521.27 524.43 7.65 o 4 -6 1 165.16 161.82 4.59 o 5 -6 1 29.04 27.66 1.85 o 6 -6 1 25.01 26.87 1.93 o 7 -6 1 49.75 51.02 2.80 o 8 -6 1 4.45 5.24 1.37 o -6 -5 1 81.13 83.61 3.70 o -5 -5 1 4.37 3.68 1.02 o -4 -5 1 0.04 -0.75 0.56 o -3 -5 1 17.49 20.05 1.51 o -2 -5 1 488.08 496.20 6.91 o -1 -5 1 43.27 44.23 1.08 o 0 -5 1 144.93 138.78 3.39 o 1 -5 1 351.71 354.80 4.99 o 2 -5 1 2463.84 2589.43 31.34 o 3 -5 1 158.17 166.48 2.71 o 4 -5 1 837.50 827.44 10.56 o 5 -5 1 1.67 2.05 0.69 o 6 -5 1 42.20 43.19 2.41 o 7 -5 1 41.75 45.48 2.59 o 8 -5 1 49.40 43.61 2.75 o -6 -4 1 12.49 12.76 1.58 o -5 -4 1 153.01 164.33 4.92 o -4 -4 1 41.65 45.48 2.20 o -3 -4 1 5.42 6.65 0.39 o -2 -4 1 470.09 496.34 5.98 o -1 -4 1 55.42 55.23 1.14 o 0 -4 1 324.20 322.72 6.27 o 1 -4 1 3.69 2.94 0.53 o 2 -4 1 196.29 188.43 2.80 o 3 -4 1 337.05 387.42 5.21 o 4 -4 1 736.63 751.54 14.53 o 5 -4 1 125.50 122.21 3.78 o 6 -4 1 6.91 6.02 1.05 o 7 -4 1 20.50 23.34 1.95 o 8 -4 1 8.38 11.66 1.66 o -7 -3 1 614.62 645.68 13.75 o -6 -3 1 246.27 246.23 6.47 o -5 -3 1 712.16 747.43 14.68 o -4 -3 1 332.99 329.67 7.29 o -3 -3 1 326.25 324.28 4.76 o -2 -3 1 343.42 361.57 4.25 o -1 -3 1 6864.68 6764.10 84.74 o 0 -3 1 2853.06 2791.65 46.75 o 1 -3 1 2105.03 1976.91 23.86 o 2 -3 1 293.24 302.04 4.07 o 3 -3 1 90.51 95.05 2.71 o 4 -3 1 607.16 599.90 11.80 o 5 -3 1 186.38 184.60 4.90 o 6 -3 1 18.96 14.83 1.46 o 7 -3 1 0.34 -0.07 0.69 o 8 -3 1 53.05 50.26 2.90 o -7 -2 1 63.07 65.24 3.02 o -6 -2 1 38.83 42.44 2.19 o -5 -2 1 30.46 35.39 1.86 o -4 -2 1 3.53 2.61 0.69 o -3 -2 1 20.21 16.95 1.08 o -2 -2 1 142.92 133.80 2.29 o -1 -2 1 8548.73 7597.41 129.42 o 0 -2 1 5523.29 5242.54 89.09 o 1 -2 1 138.88 124.13 1.97 o 2 -2 1 662.44 673.54 12.29 o 3 -2 1 247.40 245.43 5.31 o 4 -2 1 93.53 91.58 2.83 o 5 -2 1 565.99 559.20 11.42 o 6 -2 1 657.13 681.70 13.93 o 7 -2 1 8.90 8.00 1.36 o 8 -2 1 10.00 7.88 1.47 o -7 -1 1 131.94 142.94 4.39 o -6 -1 1 0.63 1.42 0.68 o -5 -1 1 102.92 102.09 3.14 o -4 -1 1 2.51 1.35 0.41 o -3 -1 1 223.13 217.58 3.37 o -2 -1 1 2008.92 2037.17 34.36 o -1 -1 1 26.64 25.97 0.55 o 0 -1 1 828.25 785.04 15.86 o 1 -1 1 50.19 38.29 0.79 o 2 -1 1 4179.90 4012.95 50.86 o 3 -1 1 382.92 358.67 5.26 o 4 -1 1 317.68 359.38 7.59 o 5 -1 1 245.96 238.79 5.81 o 6 -1 1 503.28 495.35 10.70 o 7 -1 1 0.17 0.32 0.76 o 8 -1 1 64.84 62.88 3.19 o -7 0 1 86.23 83.93 2.78 o -6 0 1 220.94 221.94 3.95 o -5 0 1 37.80 34.00 1.20 o -4 0 1 168.10 175.84 4.47 o -3 0 1 20.21 19.22 0.84 o -2 0 1 4931.85 4726.28 66.58 o -1 0 1 1648.76 1593.66 19.38 o 1 0 1 73.07 70.70 1.17 o 2 0 1 78.29 104.91 1.45 o 3 0 1 12.42 13.90 0.56 o 4 0 1 21.38 17.98 0.80 o 5 0 1 377.55 370.83 5.59 o 6 0 1 5.36 5.46 1.08 o 7 0 1 87.96 89.56 3.63 o -8 1 1 24.41 23.78 2.08 o -7 1 1 9.86 10.73 1.47 o -6 1 1 50.84 50.70 3.06 o -5 1 1 73.05 64.29 1.59 o -4 1 1 297.57 320.10 4.61 o -3 1 1 4.40 4.99 0.37 o -2 1 1 18498.52 16345.89 642.72 o -1 1 1 167.69 154.19 3.08 o 0 1 1 6643.81 5905.84 63.40 o 1 1 1 4.36 3.61 0.30 o 2 1 1 278.91 250.72 3.67 o 3 1 1 139.66 133.57 2.40 o 4 1 1 105.20 103.60 2.84 o 5 1 1 136.83 130.49 2.73 o 6 1 1 293.44 297.57 7.00 o -8 2 1 3.02 1.10 0.93 o -7 2 1 45.56 47.37 2.66 o -6 2 1 1.69 3.39 0.92 o -5 2 1 140.47 144.06 2.55 o -4 2 1 9.47 4.14 0.77 o -3 2 1 917.70 943.71 15.32 o -2 2 1 1092.61 1098.13 19.51 o -1 2 1 4592.92 4322.79 52.57 o 0 2 1 307.71 286.83 3.90 o 1 2 1 1400.57 1384.29 14.90 o 2 2 1 7.63 16.89 0.69 o 3 2 1 542.91 540.32 7.52 o 4 2 1 35.14 36.04 1.26 o 5 2 1 26.50 30.77 1.28 o 6 2 1 106.65 114.29 3.93 o -8 3 1 0.29 0.47 0.88 o -7 3 1 28.86 25.17 2.02 o -6 3 1 7.73 9.64 1.31 o -5 3 1 197.95 207.80 5.37 o -4 3 1 291.80 340.62 7.37 o -3 3 1 2146.47 2267.14 39.71 o -2 3 1 12.78 6.75 0.66 o -1 3 1 105.92 95.29 1.56 o 0 3 1 2774.05 2678.06 33.28 o 1 3 1 98.05 92.95 1.46 o 2 3 1 1698.40 1742.19 18.87 o 3 3 1 635.13 677.11 7.94 o 4 3 1 246.85 247.24 4.21 o 5 3 1 0.61 0.31 0.44 o 6 3 1 53.44 53.44 2.76 o 7 3 1 34.22 38.54 2.56 o -8 4 1 48.05 55.93 3.08 o -7 4 1 8.34 9.54 1.42 o -6 4 1 102.35 94.87 3.53 o -5 4 1 8.05 6.32 0.98 o -4 4 1 694.79 715.27 13.90 o -3 4 1 1813.82 1933.52 34.26 o -2 4 1 42.49 46.12 0.96 o -1 4 1 447.85 485.42 8.75 o 0 4 1 8.17 4.43 0.83 o 1 4 1 638.81 673.34 7.67 o 2 4 1 135.84 140.32 2.15 o 3 4 1 0.36 0.39 0.34 o 4 4 1 506.22 515.11 6.49 o 5 4 1 42.08 41.29 2.36 o 6 4 1 2.52 3.24 1.05 o -8 5 1 9.13 6.71 1.39 o -7 5 1 76.20 62.85 3.08 o -6 5 1 33.55 40.31 2.36 o -5 5 1 519.98 524.96 11.14 o -4 5 1 5.99 3.64 0.80 o -3 5 1 148.78 165.36 4.32 o -2 5 1 51.67 50.67 1.16 o -1 5 1 6.47 6.30 0.66 o 0 5 1 222.72 215.31 3.43 o 1 5 1 28.05 32.59 1.58 o 2 5 1 0.24 0.20 0.39 o 3 5 1 63.46 70.30 2.28 o 4 5 1 94.16 98.66 3.66 o 5 5 1 76.33 79.83 3.47 o 6 5 1 9.74 15.14 1.85 o -8 6 1 258.54 266.11 7.73 o -7 6 1 0.03 0.05 0.78 o -6 6 1 553.98 520.91 11.58 o -5 6 1 24.29 22.85 1.71 o -4 6 1 8.61 9.00 1.10 o -3 6 1 320.62 303.25 4.34 o -2 6 1 300.63 310.61 4.54 o -1 6 1 34.12 26.03 0.97 o 0 6 1 80.53 87.96 1.91 o 1 6 1 251.45 294.09 4.63 o 2 6 1 16.84 14.43 0.84 o 3 6 1 135.70 134.07 4.32 o 4 6 1 3.84 2.19 0.92 o 5 6 1 0.66 1.20 1.02 o -8 7 1 29.39 30.25 2.49 o -7 7 1 35.35 35.34 2.41 o -6 7 1 0.44 -0.08 0.69 o -5 7 1 28.19 21.66 1.76 o -4 7 1 22.62 19.51 1.58 o -3 7 1 250.42 262.92 4.00 o -2 7 1 32.74 32.65 1.81 o -1 7 1 179.91 171.34 3.81 o 0 7 1 77.90 76.92 1.87 o 1 7 1 19.93 19.39 0.96 o 2 7 1 6.49 6.71 1.19 o 3 7 1 100.98 97.63 3.80 o 4 7 1 8.71 6.78 1.41 o -7 8 1 5.57 5.85 1.36 o -6 8 1 354.60 330.18 8.54 o -5 8 1 182.01 179.21 5.46 o -4 8 1 113.40 104.49 3.80 o -3 8 1 176.38 184.60 5.24 o -2 8 1 4.78 6.02 0.62 o -1 8 1 120.36 114.37 2.06 o 0 8 1 0.39 0.10 0.34 o 1 8 1 4.11 4.86 1.08 o 2 8 1 362.45 351.82 8.47 o 3 8 1 146.61 129.36 4.66 o 4 8 1 24.00 23.83 2.22 o -7 9 1 0.71 0.31 0.85 o -6 9 1 124.30 122.29 4.68 o -5 9 1 39.22 42.95 2.63 o -4 9 1 37.37 34.98 2.31 o -3 9 1 632.53 637.02 13.53 o -2 9 1 37.36 36.57 1.39 o -1 9 1 194.26 197.54 3.08 o 0 9 1 9.77 9.96 0.91 o 1 9 1 151.04 157.26 4.88 o 2 9 1 4.28 5.36 1.27 o 3 9 1 103.67 115.05 4.53 o -6 10 1 80.44 77.07 3.75 o -5 10 1 165.77 169.39 5.63 o -4 10 1 11.06 10.22 1.47 o -3 10 1 148.44 141.31 4.81 o -2 10 1 4.99 7.70 1.34 o -1 10 1 115.71 113.46 2.77 o 0 10 1 163.40 174.61 3.75 o 1 10 1 98.89 99.76 3.86 o 2 10 1 2.85 4.24 1.22 o -5 11 1 1.33 2.49 1.10 o -4 11 1 4.79 5.61 1.29 o -3 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