#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222240.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_2222240_Fobs loop_ _publ_author_name 'Benmekhbi, Lotfi' 'Belhouas, Ratiba' 'Bouacida, Sofiane' 'Mosbah, Salima' 'Bencharif, Leila' _publ_section_title ; (E)-3-(2,6-Dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code BQ2141 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1472 _journal_page_last o1473 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.4793 _cell_length_b 12.9807 _cell_length_c 16.7810 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7715 _[local]_cod_data_source_file bq2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ch11 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 2 0 0 14235.77 13198.07 394.73 o 4 0 0 858.14 873.46 22.42 o 6 0 0 15.09 20.15 3.90 o 1 1 0 1583.20 1586.58 28.50 o 2 1 0 352.42 378.31 8.48 o 3 1 0 195.14 209.29 7.73 o 4 1 0 2642.14 2856.80 45.12 o 5 1 0 127.75 125.82 4.48 o 6 1 0 8.64 11.84 2.93 o 7 1 0 73.90 75.28 5.78 o 8 1 0 73.88 74.30 10.17 o 1 2 0 2012.99 2033.31 28.33 o 2 2 0 4.31 26.51 2.13 o 3 2 0 216.82 248.07 7.30 o 4 2 0 1.62 1.90 1.21 o 5 2 0 67.36 75.89 3.28 o 6 2 0 388.88 430.12 10.20 o 7 2 0 2.38 1.00 5.11 o 8 2 0 501.04 618.32 30.32 o 1 3 0 2378.58 2482.60 31.65 o 2 3 0 65.44 88.23 6.13 o 3 3 0 731.22 677.66 19.58 o 4 3 0 48.44 50.90 4.98 o 5 3 0 8.62 8.76 2.71 o 6 3 0 115.67 98.47 7.26 o 7 3 0 2.90 1.74 5.61 o 8 3 0 210.51 245.44 18.98 o 0 4 0 114.79 55.59 2.48 o 1 4 0 2495.62 2585.51 34.88 o 2 4 0 2017.53 2384.98 34.15 o 3 4 0 27.49 28.41 5.20 o 4 4 0 38.03 32.45 2.45 o 5 4 0 551.83 551.30 14.98 o 6 4 0 38.52 49.34 8.72 o 7 4 0 990.56 1035.44 44.10 o 8 4 0 58.24 78.49 12.58 o 1 5 0 636.46 640.32 10.18 o 2 5 0 3663.06 3911.89 54.63 o 3 5 0 0.02 0.84 1.36 o 4 5 0 119.77 125.55 5.49 o 5 5 0 18.59 22.07 2.45 o 6 5 0 17.30 10.42 5.73 o 7 5 0 6.97 1.79 5.90 o 8 5 0 479.90 528.37 31.11 o 0 6 0 4501.85 4843.17 86.08 o 1 6 0 197.71 190.76 5.60 o 2 6 0 8009.46 7939.22 97.97 o 3 6 0 1191.86 1240.79 29.75 o 4 6 0 142.11 133.44 8.13 o 5 6 0 337.44 338.08 13.39 o 6 6 0 0.14 1.08 5.65 o 7 6 0 722.73 796.23 39.58 o 1 7 0 283.20 338.04 9.05 o 2 7 0 1916.04 2061.15 28.50 o 3 7 0 1603.68 1656.69 30.67 o 4 7 0 218.70 199.20 9.04 o 5 7 0 123.25 84.59 11.79 o 6 7 0 1.95 -2.53 5.73 o 7 7 0 42.96 52.33 12.21 o 0 8 0 515.88 415.58 12.01 o 1 8 0 4921.53 4901.16 69.02 o 2 8 0 739.56 814.36 17.45 o 3 8 0 1086.34 1072.66 17.83 o 4 8 0 4.72 4.73 2.91 o 5 8 0 13.12 2.91 5.86 o 6 8 0 82.65 67.28 12.54 o 7 8 0 3.01 -0.66 6.98 o 1 9 0 49.71 54.39 4.30 o 2 9 0 96.05 86.56 4.30 o 3 9 0 1110.31 1090.05 29.59 o 4 9 0 49.40 51.50 8.87 o 5 9 0 575.98 591.04 33.39 o 6 9 0 101.01 74.88 13.95 o 7 9 0 41.53 51.16 13.29 o 0 10 0 2206.99 2130.45 53.75 o 1 10 0 170.40 171.88 6.78 o 2 10 0 800.47 861.20 19.94 o 3 10 0 199.74 168.59 22.45 o 4 10 0 1294.49 1267.34 55.19 o 5 10 0 400.99 394.32 27.66 o 6 10 0 48.51 47.63 12.87 o 1 11 0 6.19 3.26 1.69 o 2 11 0 145.13 140.55 7.37 o 3 11 0 170.92 176.27 9.90 o 4 11 0 34.35 43.11 10.71 o 5 11 0 8.29 7.23 6.69 o 6 11 0 15.25 18.81 9.22 o 0 12 0 234.66 201.52 11.89 o 1 12 0 85.15 85.54 5.95 o 2 12 0 26.72 19.08 7.81 o 3 12 0 460.77 414.75 28.32 o 4 12 0 38.56 38.33 11.01 o 5 12 0 445.16 416.95 30.15 o 1 13 0 31.30 27.04 4.08 o 2 13 0 11.17 24.54 7.75 o 3 13 0 1.16 8.97 7.85 o 4 13 0 505.31 486.80 33.35 o 5 13 0 119.73 96.89 16.94 o 0 14 0 62.12 62.91 11.19 o 1 14 0 356.47 388.11 14.93 o 2 14 0 88.32 80.65 14.74 o 3 14 0 16.46 9.26 7.93 o 4 14 0 3.55 24.71 9.55 o 1 15 0 12.10 9.68 7.23 o 2 15 0 67.84 101.75 17.07 o 3 15 0 110.97 111.01 18.36 o 1 16 0 157.99 141.57 19.14 o 2 16 0 564.91 601.46 39.08 o 2 0 1 635.63 639.03 12.55 o 3 0 1 2026.62 2177.45 49.79 o 4 0 1 22.91 39.43 2.51 o 5 0 1 333.59 314.09 7.93 o 6 0 1 327.32 327.75 8.93 o 7 0 1 14.57 13.11 4.36 o -8 1 1 39.51 46.06 9.14 o -7 1 1 13.99 14.36 3.81 o -6 1 1 71.20 66.63 3.88 o -5 1 1 913.40 971.41 18.05 o -4 1 1 63.16 63.21 3.02 o -3 1 1 2556.63 2640.54 59.57 o -2 1 1 1426.42 1410.58 26.03 o -1 1 1 49.85 46.43 1.79 o 1 1 1 43.10 37.53 1.18 o 2 1 1 1428.62 1386.69 23.99 o 3 1 1 2634.87 2702.72 41.17 o 4 1 1 65.78 65.54 4.13 o 5 1 1 914.80 957.79 17.99 o 6 1 1 70.37 77.97 5.66 o 7 1 1 11.00 13.17 3.62 o 8 1 1 42.40 72.97 10.05 o -8 2 1 227.43 246.89 18.23 o -7 2 1 107.01 125.50 11.84 o -6 2 1 439.04 448.41 14.77 o -5 2 1 433.91 398.45 12.11 o -4 2 1 108.63 106.81 6.24 o -3 2 1 3337.45 3689.43 65.53 o -2 2 1 1399.79 1428.91 26.81 o -1 2 1 3410.07 3499.02 53.91 o 1 2 1 3438.54 3635.20 48.48 o 2 2 1 1395.31 1386.41 18.59 o 3 2 1 3308.20 3640.51 45.75 o 4 2 1 102.57 97.28 3.46 o 5 2 1 432.83 420.75 9.44 o 6 2 1 442.25 454.45 11.73 o 7 2 1 97.82 98.20 6.67 o 8 2 1 230.35 260.68 18.48 o -8 3 1 68.09 83.72 12.00 o -7 3 1 47.94 46.64 9.26 o -6 3 1 313.14 313.99 13.39 o -5 3 1 244.26 232.54 11.42 o -4 3 1 479.26 476.44 15.78 o -3 3 1 1376.49 1209.00 31.12 o -2 3 1 2324.36 2513.73 47.33 o -1 3 1 38394.79 38290.28 503.56 o 0 3 1 3072.23 3341.62 38.49 o 1 3 1 38544.65 38392.11 499.12 o 2 3 1 2282.96 2452.74 56.88 o 3 3 1 1399.35 1237.01 20.79 o 4 3 1 481.55 452.49 8.38 o 5 3 1 248.09 269.70 6.95 o 6 3 1 311.59 317.33 9.10 o 7 3 1 46.65 61.34 9.68 o 8 3 1 69.76 88.17 12.29 o -8 4 1 359.90 369.82 24.92 o -7 4 1 272.53 297.68 20.47 o -6 4 1 611.30 589.88 37.36 o -5 4 1 951.63 963.38 61.30 o -4 4 1 985.42 1002.44 20.72 o -3 4 1 750.91 830.46 18.91 o -2 4 1 331.08 301.44 10.50 o -1 4 1 6747.63 7180.83 88.83 o 0 4 1 2266.82 2328.31 25.96 o 1 4 1 6704.21 7330.86 105.83 o 2 4 1 334.60 301.58 6.14 o 3 4 1 740.98 829.75 16.20 o 4 4 1 969.13 957.09 17.85 o 5 4 1 961.12 919.79 17.93 o 6 4 1 605.94 597.27 28.82 o 7 4 1 279.46 254.32 18.94 o 8 4 1 352.40 397.18 25.37 o -8 5 1 38.06 54.03 12.00 o -7 5 1 214.86 220.48 18.48 o -6 5 1 13.86 19.52 7.27 o -5 5 1 703.98 733.26 29.19 o -4 5 1 421.80 439.10 14.25 o -3 5 1 425.18 410.99 10.92 o -2 5 1 4664.51 4849.18 74.62 o -1 5 1 583.80 632.37 10.32 o 0 5 1 3283.60 3112.58 34.52 o 1 5 1 587.41 651.19 10.25 o 2 5 1 4614.39 4906.65 67.39 o 3 5 1 418.65 398.16 11.18 o 4 5 1 431.88 430.29 9.59 o 5 5 1 676.90 694.07 28.45 o 6 5 1 14.32 12.67 6.48 o 7 5 1 210.92 223.34 18.19 o 8 5 1 37.35 35.63 10.84 o -7 6 1 29.95 31.56 10.09 o -6 6 1 77.29 85.88 12.21 o -5 6 1 72.26 29.15 7.60 o -4 6 1 687.47 703.69 23.57 o -3 6 1 235.32 249.67 9.15 o -2 6 1 3845.54 4024.97 62.50 o -1 6 1 1481.04 1423.42 20.21 o 0 6 1 5.03 5.06 1.10 o 1 6 1 1486.89 1412.18 20.14 o 2 6 1 3889.62 4071.28 51.74 o 3 6 1 224.59 225.55 5.78 o 4 6 1 701.37 682.66 20.55 o 5 6 1 74.10 50.79 9.18 o 6 6 1 76.92 77.37 11.67 o 7 6 1 27.65 25.96 9.30 o -7 7 1 82.61 103.41 15.03 o -6 7 1 657.57 644.53 34.34 o -5 7 1 441.69 394.57 24.25 o -4 7 1 270.23 272.83 11.26 o -3 7 1 677.22 705.78 14.78 o -2 7 1 230.50 232.36 6.16 o -1 7 1 589.83 613.57 11.87 o 0 7 1 2.31 5.48 1.29 o 1 7 1 586.94 614.75 11.80 o 2 7 1 247.42 262.79 5.92 o 3 7 1 695.31 713.11 13.43 o 4 7 1 259.29 259.08 20.33 o 5 7 1 459.91 392.70 24.46 o 6 7 1 668.75 671.98 34.93 o 7 7 1 82.33 72.51 13.66 o -7 8 1 9.54 10.92 8.55 o -6 8 1 46.62 57.97 11.96 o -5 8 1 30.19 30.77 8.85 o -4 8 1 8.52 11.18 2.78 o -3 8 1 4.78 5.51 1.73 o -2 8 1 99.13 81.99 4.23 o -1 8 1 541.65 536.13 11.18 o 0 8 1 1478.64 1460.03 23.72 o 1 8 1 529.93 521.96 11.04 o 2 8 1 108.09 93.56 4.02 o 3 8 1 6.31 5.75 1.50 o 4 8 1 8.07 12.42 6.06 o 5 8 1 32.66 25.87 8.64 o 6 8 1 45.77 44.15 11.05 o 7 8 1 8.96 8.80 7.93 o -7 9 1 12.32 21.89 10.38 o -6 9 1 272.50 259.64 22.47 o -5 9 1 135.93 150.63 16.94 o -4 9 1 838.93 800.40 48.32 o -3 9 1 444.25 408.69 39.31 o -2 9 1 585.93 619.29 20.07 o -1 9 1 272.20 291.11 11.91 o 0 9 1 6.55 3.89 1.46 o 1 9 1 278.69 296.42 8.36 o 2 9 1 597.78 603.37 13.12 o 3 9 1 435.65 429.12 16.67 o 4 9 1 818.36 758.78 38.29 o 5 9 1 143.42 141.86 16.28 o 6 9 1 265.64 327.95 24.88 o 7 9 1 9.46 0.50 7.81 o -6 10 1 171.40 157.81 19.14 o -5 10 1 6.15 5.61 7.27 o -4 10 1 215.60 221.31 19.35 o -3 10 1 1381.73 1370.96 36.42 o -2 10 1 24.34 16.29 3.02 o -1 10 1 436.93 456.94 14.24 o 0 10 1 12.26 13.26 2.67 o 1 10 1 435.55 439.62 10.74 o 2 10 1 21.64 13.56 2.59 o 3 10 1 1347.97 1324.00 44.80 o 4 10 1 228.50 233.06 19.60 o 5 10 1 7.07 4.19 7.14 o 6 10 1 164.32 177.66 20.22 o -6 11 1 54.85 62.13 14.54 o -5 11 1 448.95 423.30 29.65 o -4 11 1 189.73 193.52 19.60 o -3 11 1 111.12 118.52 20.74 o -2 11 1 535.68 562.69 19.27 o -1 11 1 206.77 209.17 9.24 o 0 11 1 1900.38 1880.25 32.94 o 1 11 1 218.92 211.28 7.36 o 2 11 1 555.39 567.26 14.43 o 3 11 1 125.07 158.68 16.94 o 4 11 1 190.90 162.54 18.52 o 5 11 1 437.74 461.76 30.61 o 6 11 1 54.93 69.48 15.03 o -5 12 1 146.50 137.13 18.40 o -4 12 1 315.08 267.78 23.38 o -3 12 1 21.29 25.54 9.01 o -2 12 1 173.87 159.80 13.27 o -1 12 1 67.34 81.77 8.29 o 0 12 1 313.40 295.60 12.00 o 1 12 1 63.24 68.74 5.44 o 2 12 1 176.84 161.17 12.50 o 3 12 1 22.59 25.75 9.05 o 4 12 1 323.74 298.88 24.63 o 5 12 1 147.27 118.11 17.32 o -5 13 1 371.52 333.44 27.87 o -4 13 1 577.84 557.48 36.30 o -3 13 1 616.52 581.36 35.80 o -2 13 1 98.35 95.35 9.10 o -1 13 1 464.22 486.99 17.49 o 0 13 1 55.41 48.44 5.92 o 1 13 1 462.46 455.81 16.74 o 2 13 1 92.83 71.32 9.60 o 3 13 1 615.26 594.24 36.01 o 4 13 1 571.17 581.07 36.71 o 5 13 1 373.11 341.08 28.36 o -4 14 1 38.12 26.50 10.13 o -3 14 1 233.41 200.96 22.34 o -2 14 1 164.13 156.44 18.90 o -1 14 1 41.81 44.19 7.27 o 0 14 1 670.14 697.12 21.61 o 1 14 1 45.37 41.60 7.48 o 2 14 1 157.28 153.62 18.90 o 3 14 1 224.94 205.15 22.43 o 4 14 1 37.82 31.31 11.34 o -3 15 1 11.66 23.13 9.34 o -2 15 1 37.31 17.69 9.26 o -1 15 1 118.95 94.07 11.07 o 0 15 1 34.46 41.32 6.28 o 1 15 1 122.88 100.79 16.07 o 2 15 1 41.46 14.62 8.39 o 3 15 1 13.16 21.26 9.30 o -2 16 1 140.56 129.45 19.93 o -1 16 1 284.36 312.55 26.37 o 1 16 1 282.84 314.83 26.79 o 2 16 1 146.71 190.41 22.59 o 1 0 2 258.36 288.29 9.33 o 2 0 2 72.72 54.45 1.81 o 3 0 2 967.24 913.25 18.11 o 4 0 2 422.28 445.61 10.59 o 5 0 2 1223.41 1243.07 32.09 o 6 0 2 160.39 155.51 9.25 o 7 0 2 3.73 1.79 3.14 o -8 1 2 146.05 159.76 14.29 o -7 1 2 1217.23 1234.21 33.78 o -6 1 2 1758.69 1769.63 30.95 o -5 1 2 761.81 765.41 16.92 o -4 1 2 2080.47 2016.52 38.05 o -3 1 2 143.41 140.01 6.08 o -2 1 2 613.78 696.71 13.66 o -1 1 2 3444.48 3231.07 45.42 o 1 1 2 3366.32 3152.45 46.17 o 2 1 2 598.02 681.11 10.64 o 3 1 2 142.74 140.14 3.73 o 4 1 2 2062.31 2063.52 37.67 o 5 1 2 755.23 769.44 15.17 o 6 1 2 1755.73 1771.09 35.76 o 7 1 2 1202.08 1249.58 31.86 o -8 2 2 21.63 21.80 7.93 o -7 2 2 207.80 212.59 15.95 o -6 2 2 124.49 129.13 5.02 o -5 2 2 190.15 194.30 19.08 o -4 2 2 2770.31 2654.44 62.63 o -3 2 2 1394.70 1528.21 29.55 o -2 2 2 640.60 583.93 10.77 o -1 2 2 8213.53 8119.49 98.60 o 0 2 2 2588.35 2796.04 42.79 o 1 2 2 8246.07 8186.80 191.18 o 2 2 2 619.94 574.46 8.60 o 3 2 2 1423.53 1498.68 22.15 o 4 2 2 2773.99 2773.76 43.65 o 5 2 2 192.73 199.29 6.02 o 6 2 2 120.91 124.36 5.76 o 7 2 2 208.19 219.37 10.00 o 8 2 2 23.36 24.46 8.10 o -8 3 2 28.78 35.71 9.39 o -7 3 2 342.70 350.96 21.93 o -6 3 2 311.44 290.50 13.19 o -5 3 2 535.98 527.04 18.53 o -4 3 2 687.54 719.25 21.02 o -3 3 2 1446.19 1481.74 28.05 o -2 3 2 1374.74 1443.17 23.03 o -1 3 2 5388.95 5392.08 66.99 o 0 3 2 4756.04 4254.81 57.67 o 1 3 2 5406.84 5509.01 73.33 o 2 3 2 1330.27 1386.91 27.58 o 3 3 2 1437.89 1433.71 19.99 o 4 3 2 678.62 679.12 11.92 o 5 3 2 553.79 565.87 13.81 o 6 3 2 311.61 276.64 8.74 o 7 3 2 355.17 368.70 13.82 o 8 3 2 30.09 39.00 9.68 o -8 4 2 0.75 -0.29 7.23 o -7 4 2 97.01 87.83 12.21 o -6 4 2 178.44 148.80 13.79 o -5 4 2 72.80 81.45 15.08 o -4 4 2 403.35 404.60 10.28 o -3 4 2 547.17 555.81 13.05 o -2 4 2 1345.92 1333.35 22.18 o -1 4 2 903.35 997.34 15.36 o 0 4 2 219.17 228.22 4.71 o 1 4 2 904.81 1005.06 15.89 o 2 4 2 1356.43 1304.88 20.22 o 3 4 2 560.29 570.41 14.33 o 4 4 2 403.71 394.63 8.93 o 5 4 2 64.64 66.91 4.86 o 6 4 2 179.79 143.77 13.25 o 7 4 2 99.22 96.35 12.38 o 8 4 2 0.67 6.94 7.39 o -7 5 2 1.62 -0.96 6.15 o -6 5 2 35.37 27.62 8.14 o -5 5 2 135.34 122.11 11.57 o -4 5 2 596.97 585.55 15.40 o -3 5 2 622.12 599.85 14.33 o -2 5 2 1522.73 1714.34 28.41 o -1 5 2 2117.82 2145.29 30.72 o 0 5 2 0.40 13.59 1.33 o 1 5 2 2033.76 2107.81 34.80 o 2 5 2 1535.18 1694.20 29.57 o 3 5 2 603.48 576.17 13.25 o 4 5 2 596.34 588.91 15.68 o 5 5 2 128.58 111.15 7.51 o 6 5 2 41.59 38.21 8.60 o 7 5 2 1.54 -0.75 6.15 o -7 6 2 74.80 71.06 12.54 o -6 6 2 41.80 36.75 9.30 o -5 6 2 145.70 126.83 13.21 o -4 6 2 347.98 338.59 10.70 o -3 6 2 1819.19 1873.30 48.20 o -2 6 2 2873.06 3147.19 49.61 o -1 6 2 574.47 676.90 11.12 o 0 6 2 96.96 121.00 4.52 o 1 6 2 606.07 726.04 12.93 o 2 6 2 2861.98 3072.79 45.52 o 3 6 2 1796.42 1859.87 33.29 o 4 6 2 356.43 373.60 11.91 o 5 6 2 131.93 125.21 13.29 o 6 6 2 40.99 46.68 10.01 o 7 6 2 76.00 69.10 12.62 o -7 7 2 619.81 662.47 36.63 o -6 7 2 337.40 339.67 23.84 o -5 7 2 569.06 552.71 29.36 o -4 7 2 418.61 437.07 15.18 o -3 7 2 481.10 466.16 10.49 o -2 7 2 1771.74 1753.67 27.48 o -1 7 2 393.44 460.75 10.74 o 0 7 2 1539.58 1749.26 32.84 o 1 7 2 383.70 429.83 9.36 o 2 7 2 1776.35 1849.19 35.93 o 3 7 2 482.37 471.56 12.42 o 4 7 2 412.66 427.84 16.09 o 5 7 2 560.36 493.90 28.20 o 6 7 2 338.93 334.97 23.67 o 7 7 2 614.08 634.81 35.96 o -7 8 2 262.53 319.36 25.25 o -6 8 2 424.83 409.64 27.62 o -5 8 2 230.73 201.83 18.27 o 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