#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226221.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_2226221_Fobs loop_ _publ_author_name 'Ahmad, Naveed' 'Siddiqui, Hamid Latif' 'Zia-ur-Rehman, Muhammad' 'Parvez, Masood' _publ_section_title ; (E)-3-(3-Chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code LH5044 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1346 _journal_page_last o1347 _journal_volume 66 _journal_year 2010 _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 107.582 _cell_angle_gamma 90.000 _cell_length_a 10.3415 _cell_length_b 3.8938 _cell_length_c 16.9152 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lh5044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound COLORLESS PLATE (CELL FROM 1186)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 38.50 _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 0 -4 0 35.89 30.80 1.34 o 1 -4 0 22.03 20.28 0.89 o 2 -4 0 84.90 83.76 2.99 o 3 -4 0 9.13 8.19 0.56 o 4 -4 0 18.00 18.17 0.92 o 5 -4 0 25.34 21.98 1.01 o 1 -3 0 463.79 468.33 8.42 o 2 -3 0 13.55 12.32 0.32 o 3 -3 0 107.25 109.88 3.56 o 4 -3 0 36.93 31.32 1.24 o 5 -3 0 5.80 5.72 0.41 o 6 -3 0 187.15 176.99 6.08 o 7 -3 0 48.56 48.62 1.76 o 8 -3 0 49.85 47.21 1.87 o 0 -2 0 31.09 27.70 1.01 o 1 -2 0 272.65 276.39 4.31 o 2 -2 0 255.05 263.61 4.21 o 3 -2 0 69.76 79.41 1.54 o 4 -2 0 18.24 17.21 0.33 o 5 -2 0 7.66 7.86 0.21 o 6 -2 0 45.45 44.08 1.11 o 7 -2 0 114.04 110.47 2.66 o 8 -2 0 29.65 29.21 0.80 o 9 -2 0 14.69 14.65 0.47 o 1 -1 0 1429.90 1464.29 45.12 o 2 -1 0 593.09 602.94 10.76 o 3 -1 0 258.42 241.35 5.27 o 4 -1 0 190.19 182.29 4.08 o 5 -1 0 515.85 512.20 11.32 o 6 -1 0 23.58 21.87 0.81 o 7 -1 0 44.45 46.07 1.59 o 8 -1 0 190.29 198.73 6.44 o 9 -1 0 13.62 13.29 0.43 o 10 -1 0 17.46 14.82 0.78 o 11 -1 0 45.86 45.49 1.96 o 1 0 0 0.05 -0.01 0.05 o 3 0 0 1036.78 1022.22 22.11 o 4 0 0 115.12 135.78 3.09 o 5 0 0 1440.57 1474.70 45.04 o 6 0 0 26.09 30.63 0.79 o 7 0 0 242.81 234.40 5.39 o 8 0 0 36.90 36.60 1.31 o 10 0 0 8.45 12.08 0.69 o 11 0 0 27.18 23.79 1.05 o 2 1 0 597.41 603.55 13.20 o 3 1 0 259.37 243.27 4.43 o 4 1 0 192.25 185.72 3.45 o 5 1 0 512.55 513.88 9.24 o 6 1 0 25.58 23.16 0.50 o 7 1 0 44.44 46.24 0.92 o 8 1 0 195.09 192.77 3.69 o 9 1 0 14.41 13.77 0.46 o 10 1 0 18.76 18.54 0.85 o 11 1 0 46.25 46.53 1.90 o 0 2 0 26.32 24.30 0.61 o 1 2 0 275.29 283.62 5.20 o 2 2 0 244.86 252.21 3.53 o 3 2 0 72.45 82.63 1.57 o 4 2 0 18.50 18.14 0.53 o 5 2 0 6.22 7.18 0.22 o 6 2 0 45.99 45.82 0.96 o 7 2 0 108.93 101.01 1.99 o 8 2 0 29.05 29.38 0.84 o 9 2 0 14.80 15.10 0.72 o 10 2 0 73.57 72.74 2.74 o 1 3 0 468.97 491.18 8.89 o 2 3 0 14.38 12.43 0.39 o 3 3 0 106.46 111.70 2.68 o 4 3 0 35.81 32.54 0.88 o 5 3 0 6.22 6.05 0.17 o 6 3 0 187.92 195.52 3.71 o 7 3 0 48.45 44.41 1.23 o 8 3 0 51.46 48.06 1.84 o 0 4 0 39.03 38.30 1.53 o 1 4 0 22.44 22.48 0.70 o 2 4 0 86.52 93.22 2.26 o 3 4 0 8.54 6.69 0.27 o 4 4 0 18.43 20.45 0.61 o 5 4 0 26.53 25.78 0.78 o -6 -4 1 11.74 11.91 0.72 o -5 -4 1 21.77 18.70 0.91 o -4 -4 1 2.24 2.41 0.41 o -3 -4 1 31.75 30.70 1.23 o -2 -4 1 6.07 4.67 0.29 o -1 -4 1 5.22 3.99 0.27 o 0 -4 1 18.56 21.98 1.07 o 1 -4 1 8.39 9.08 0.58 o 2 -4 1 8.99 9.74 0.60 o 3 -4 1 34.01 35.64 1.40 o 4 -4 1 8.21 7.51 0.52 o 5 -4 1 9.87 10.71 0.69 o -9 -3 1 1.43 1.09 0.26 o -8 -3 1 44.25 42.86 1.54 o -7 -3 1 101.30 100.82 3.53 o -6 -3 1 20.35 21.24 0.94 o -5 -3 1 1.49 1.57 0.24 o -4 -3 1 1.00 0.53 0.29 o -3 -3 1 127.63 130.01 3.10 o -2 -3 1 24.48 22.60 0.53 o -1 -3 1 108.25 112.55 2.16 o 0 -3 1 36.92 35.78 0.74 o 1 -3 1 57.77 55.57 1.10 o 2 -3 1 148.38 149.41 4.83 o 3 -3 1 112.76 117.52 3.95 o 4 -3 1 12.59 11.82 0.55 o 5 -3 1 66.84 65.35 2.45 o 6 -3 1 73.60 75.77 2.79 o 7 -3 1 26.66 28.12 1.15 o 8 -3 1 54.97 56.35 2.09 o -10 -2 1 41.15 38.57 1.69 o -9 -2 1 25.06 25.13 0.74 o -8 -2 1 19.61 20.25 0.58 o -7 -2 1 326.66 329.53 7.40 o -6 -2 1 25.22 27.02 0.61 o -5 -2 1 447.74 460.48 8.35 o -4 -2 1 31.01 30.19 0.54 o -3 -2 1 842.62 846.54 15.09 o -2 -2 1 672.78 678.38 10.45 o -1 -2 1 336.24 328.63 5.15 o 0 -2 1 828.18 815.40 12.52 o 1 -2 1 530.33 562.12 8.78 o 2 -2 1 365.42 349.55 6.35 o 3 -2 1 15.05 14.13 0.28 o 4 -2 1 96.45 90.56 1.76 o 5 -2 1 82.89 82.75 1.97 o 6 -2 1 58.03 55.57 1.38 o 7 -2 1 215.43 222.73 5.07 o 8 -2 1 57.17 54.38 1.37 o 9 -2 1 22.97 22.33 0.70 o -11 -1 1 122.76 131.00 4.52 o -10 -1 1 243.12 239.34 8.02 o -9 -1 1 21.32 24.18 0.70 o -8 -1 1 23.03 22.25 0.61 o -7 -1 1 25.23 24.06 0.64 o -6 -1 1 140.53 140.49 3.22 o -5 -1 1 208.47 224.40 4.07 o -4 -1 1 1032.95 1049.04 18.60 o -3 -1 1 137.04 134.70 2.15 o 1 -1 1 642.59 624.50 13.73 o 2 -1 1 156.19 155.35 3.54 o 3 -1 1 221.81 203.81 4.49 o 4 -1 1 85.09 77.39 1.79 o 5 -1 1 168.71 171.61 3.88 o 6 -1 1 131.07 133.48 4.35 o 7 -1 1 359.26 366.60 11.47 o 8 -1 1 144.04 153.97 4.98 o 9 -1 1 37.37 41.02 1.54 o 10 -1 1 29.62 30.56 1.33 o 11 -1 1 8.80 9.49 0.61 o -11 0 1 9.44 6.41 0.42 o -10 0 1 3.30 1.84 0.30 o -9 0 1 14.54 16.96 0.74 o -8 0 1 5.84 4.75 0.15 o -7 0 1 115.38 106.29 2.55 o -6 0 1 46.73 49.36 1.21 o -5 0 1 187.75 229.79 5.15 o -4 0 1 0.01 -0.14 0.14 o -3 0 1 5.28 7.26 0.22 o 3 0 1 137.38 132.20 2.98 o 4 0 1 697.88 692.76 15.11 o 5 0 1 0.61 0.53 0.13 o 6 0 1 66.25 54.61 1.32 o 7 0 1 352.32 354.53 11.16 o 8 0 1 13.54 15.10 0.65 o 9 0 1 411.77 444.46 14.45 o 10 0 1 118.97 126.80 4.38 o 11 0 1 44.80 44.66 1.90 o -11 1 1 121.81 137.73 4.71 o -10 1 1 244.61 238.86 7.82 o -9 1 1 19.59 24.27 0.97 o -8 1 1 25.23 22.86 0.50 o -7 1 1 23.74 22.80 0.50 o -6 1 1 143.36 140.57 2.64 o -5 1 1 208.80 219.34 4.02 o -4 1 1 1017.41 1015.72 17.90 o -3 1 1 133.13 125.89 2.29 o 1 1 1 646.17 633.95 13.83 o 2 1 1 156.61 158.68 3.50 o 3 1 1 231.54 211.81 3.86 o 4 1 1 84.47 80.41 1.83 o 5 1 1 176.04 179.46 4.05 o 6 1 1 129.91 127.21 2.37 o 7 1 1 361.72 365.19 6.61 o 8 1 1 147.52 145.74 2.76 o 9 1 1 37.55 38.80 1.00 o 10 1 1 31.61 29.82 1.28 o 11 1 1 9.05 10.87 0.75 o -10 2 1 41.53 44.78 1.74 o -9 2 1 25.52 28.19 1.18 o -8 2 1 20.21 20.12 0.89 o -7 2 1 323.91 319.08 7.17 o -6 2 1 24.71 26.76 0.73 o -5 2 1 455.13 461.41 10.21 o -4 2 1 31.93 30.97 0.65 o -3 2 1 858.34 885.97 15.80 o -2 2 1 685.06 685.80 9.38 o -1 2 1 336.85 326.73 4.58 o 0 2 1 822.66 821.94 12.74 o 1 2 1 525.22 553.52 8.57 o 2 2 1 360.09 337.54 6.12 o 3 2 1 14.93 13.77 0.30 o 4 2 1 98.95 96.65 2.25 o 5 2 1 80.67 84.21 1.59 o 6 2 1 58.15 57.57 1.12 o 7 2 1 222.74 218.61 4.11 o 8 2 1 57.72 54.15 1.36 o 9 2 1 21.84 26.48 1.18 o 10 2 1 56.59 52.93 2.52 o -9 3 1 1.29 1.55 0.22 o -8 3 1 42.92 41.46 1.15 o -7 3 1 99.99 100.89 2.48 o -6 3 1 22.49 23.57 0.54 o -5 3 1 1.50 1.64 0.08 o -4 3 1 0.59 0.57 0.04 o -3 3 1 124.59 125.34 2.97 o -2 3 1 23.76 20.76 0.45 o -1 3 1 113.51 116.32 1.66 o 0 3 1 35.90 36.12 0.74 o 1 3 1 56.77 57.42 1.17 o 2 3 1 148.27 151.53 3.50 o 3 3 1 115.09 116.05 2.73 o 4 3 1 13.40 12.36 0.43 o 5 3 1 64.42 63.03 1.08 o 6 3 1 70.31 75.02 1.87 o 7 3 1 25.68 27.21 1.09 o 8 3 1 56.31 56.45 2.13 o -6 4 1 11.72 11.70 0.49 o -5 4 1 20.20 20.78 0.65 o -4 4 1 2.27 1.50 0.17 o -3 4 1 32.39 32.40 0.95 o -2 4 1 6.40 5.63 0.23 o -1 4 1 4.92 5.12 0.31 o 0 4 1 18.78 21.55 0.72 o 1 4 1 8.40 8.40 0.27 o 2 4 1 7.70 7.72 0.29 o 3 4 1 33.77 33.85 0.93 o 4 4 1 8.12 9.84 0.41 o 5 4 1 9.87 8.85 0.42 o -6 -4 2 36.29 35.97 1.78 o -5 -4 2 16.51 17.08 0.84 o -4 -4 2 38.62 37.31 1.43 o -3 -4 2 78.37 87.53 3.06 o -2 -4 2 0.98 1.25 0.28 o -1 -4 2 135.21 129.94 4.72 o 0 -4 2 15.87 12.56 0.72 o 1 -4 2 66.91 68.79 2.46 o 2 -4 2 7.66 7.11 0.59 o 4 -4 2 55.83 51.33 2.08 o 5 -4 2 31.70 32.22 1.65 o -9 -3 2 24.93 21.47 1.17 o -8 -3 2 41.84 41.86 1.64 o -7 -3 2 112.79 114.86 3.97 o -6 -3 2 8.29 8.42 0.48 o -5 -3 2 36.07 36.53 1.34 o -4 -3 2 50.57 51.68 1.33 o -3 -3 2 143.55 145.89 3.43 o -2 -3 2 41.70 41.86 0.84 o -1 -3 2 35.89 34.72 0.73 o 0 -3 2 18.41 16.70 0.48 o 1 -3 2 38.97 37.43 0.98 o 2 -3 2 77.33 77.55 2.66 o 3 -3 2 20.30 19.95 0.83 o 4 -3 2 12.99 12.36 0.54 o 5 -3 2 68.86 64.81 2.29 o 6 -3 2 45.26 44.04 1.68 o 7 -3 2 18.38 16.73 0.86 o 8 -3 2 4.38 7.18 0.46 o -10 -2 2 5.46 5.61 0.41 o -9 -2 2 8.22 7.63 0.29 o -8 -2 2 7.54 6.50 0.25 o -7 -2 2 12.79 14.53 0.42 o -6 -2 2 4.88 3.88 0.19 o -5 -2 2 41.41 41.66 0.84 o -4 -2 2 71.58 69.61 1.18 o -3 -2 2 813.01 819.99 14.67 o -2 -2 2 139.15 149.26 2.41 o -1 -2 2 237.96 228.39 2.89 o 0 -2 2 463.02 458.76 8.20 o 1 -2 2 631.49 645.82 14.12 o 2 -2 2 528.67 527.68 11.63 o 3 -2 2 56.67 58.55 1.13 o 4 -2 2 250.35 237.53 5.42 o 5 -2 2 127.70 129.45 4.14 o 6 -2 2 539.45 550.76 17.24 o 7 -2 2 239.66 241.83 7.97 o 8 -2 2 18.37 19.32 0.84 o 9 -2 2 35.67 37.88 0.99 o -11 -1 2 43.38 45.24 1.74 o -10 -1 2 41.55 40.67 1.57 o -9 -1 2 154.89 154.05 5.21 o -8 -1 2 5.97 7.08 0.25 o -7 -1 2 71.89 71.27 1.67 o -6 -1 2 36.05 37.47 0.91 o -5 -1 2 407.28 407.27 7.35 o -4 -1 2 1014.24 1065.70 16.32 o -3 -1 2 563.45 570.79 8.85 o -1 -1 2 1120.34 1051.04 32.22 o 1 -1 2 379.33 377.92 6.72 o 2 -1 2 422.54 418.43 9.22 o 3 -1 2 170.94 161.18 3.61 o 4 -1 2 78.89 80.96 1.89 o 5 -1 2 586.01 585.19 13.14 o 6 -1 2 221.43 223.19 7.10 o 7 -1 2 783.85 782.42 24.18 o 8 -1 2 203.29 206.64 6.66 o 9 -1 2 85.69 84.44 3.06 o 10 -1 2 18.39 17.67 0.86 o 11 -1 2 11.76 15.81 0.98 o -12 0 2 39.94 47.47 2.38 o -11 0 2 14.32 10.58 0.58 o -10 0 2 0.29 0.07 0.26 o -9 0 2 0.97 0.20 0.34 o -8 0 2 51.94 52.30 1.83 o -7 0 2 281.34 283.94 6.55 o -6 0 2 283.66 291.47 6.53 o -5 0 2 292.43 278.86 6.19 o -4 0 2 127.68 122.73 2.80 o -3 0 2 945.61 905.74 19.51 o 1 0 2 56.90 59.03 1.42 o 2 0 2 905.69 897.95 19.42 o 3 0 2 26.94 29.15 0.73 o 4 0 2 111.39 108.40 2.51 o 5 0 2 107.11 117.52 2.68 o 6 0 2 24.00 27.05 0.71 o 7 0 2 0.02 -0.28 0.21 o 8 0 2 152.76 160.32 5.39 o 9 0 2 5.50 4.80 0.39 o 10 0 2 4.23 5.89 0.51 o 11 0 2 25.16 28.61 1.52 o -11 1 2 42.26 46.32 1.76 o -10 1 2 41.62 36.71 1.50 o -9 1 2 150.25 143.36 4.73 o -8 1 2 6.31 6.27 0.28 o -7 1 2 71.68 70.13 1.65 o -6 1 2 35.72 35.75 0.92 o -5 1 2 400.88 392.82 8.69 o -4 1 2 1022.34 1046.24 22.56 o -3 1 2 561.91 551.78 12.04 o -1 1 2 1114.10 1095.53 23.70 o 1 1 2 387.42 390.26 12.07 o 2 1 2 417.32 409.64 12.62 o 3 1 2 168.95 157.59 3.49 o 4 1 2 79.01 86.95 2.07 o 5 1 2 577.43 578.48 12.77 o 6 1 2 221.75 226.16 5.11 o 7 1 2 774.73 769.70 16.96 o 8 1 2 206.46 198.90 4.70 o 9 1 2 83.89 78.92 2.03 o 10 1 2 18.80 22.57 1.06 o 11 1 2 11.78 11.80 0.83 o -10 2 2 6.20 6.19 0.49 o -9 2 2 8.41 8.10 0.51 o -8 2 2 7.07 6.93 0.31 o -7 2 2 12.25 12.02 0.53 o -6 2 2 4.89 3.96 0.22 o -5 2 2 40.65 38.11 0.80 o -4 2 2 72.13 70.49 1.14 o -3 2 2 831.25 842.06 14.87 o -2 2 2 140.74 153.13 2.44 o -1 2 2 242.20 238.39 3.34 o 0 2 2 475.32 488.04 7.64 o 1 2 2 644.70 675.01 10.43 o 2 2 2 524.82 518.93 11.25 o 3 2 2 55.21 57.42 1.08 o 4 2 2 249.05 241.16 5.37 o 5 2 2 129.54 131.78 2.48 o 6 2 2 551.16 554.97 10.03 o 7 2 2 240.29 231.10 4.32 o 8 2 2 17.93 16.68 0.53 o 9 2 2 37.15 41.94 1.68 o 10 2 2 9.18 5.58 0.51 o -9 3 2 23.67 22.45 0.85 o -8 3 2 42.86 44.49 1.24 o -7 3 2 116.73 122.32 2.39 o -6 3 2 7.75 7.98 0.24 o -5 3 2 36.66 34.25 0.72 o -4 3 2 54.55 51.33 0.88 o -3 3 2 143.52 144.77 2.38 o -2 3 2 46.09 45.70 0.71 o -1 3 2 34.73 32.43 0.49 o 0 3 2 17.50 16.48 0.40 o 1 3 2 37.07 37.77 0.80 o 2 3 2 80.08 82.92 1.97 o 3 3 2 21.40 21.27 0.63 o 4 3 2 12.91 11.34 0.44 o 5 3 2 73.41 74.27 1.28 o 6 3 2 45.62 41.22 1.51 o 7 3 2 19.56 18.46 0.85 o 8 3 2 4.82 6.08 0.52 o -6 4 2 35.23 35.31 1.21 o -5 4 2 15.21 15.68 0.54 o -4 4 2 39.37 35.38 0.92 o -3 4 2 78.22 78.86 1.97 o -2 4 2 1.07 1.03 0.07 o -1 4 2 132.51 135.99 3.38 o 0 4 2 16.53 14.86 0.38 o 1 4 2 66.05 67.87 1.73 o 2 4 2 6.90 5.68 0.25 o 3 4 2 22.87 21.90 0.64 o 4 4 2 53.02 53.38 1.44 o 5 4 2 31.28 31.80 1.11 o -4 -4 3 74.85 66.10 2.51 o -3 -4 3 1.57 1.65 0.34 o -2 -4 3 3.13 2.61 0.35 o -1 -4 3 76.56 80.85 2.89 o 0 -4 3 25.38 27.24 1.22 o 1 -4 3 54.63 56.72 2.14 o 2 -4 3 29.22 29.58 1.31 o 3 -4 3 48.64 46.58 1.77 o 4 -4 3 7.71 7.31 0.50 o 5 -4 3 1.47 0.56 0.27 o -7 -3 3 144.74 137.80 4.71 o -6 -3 3 12.15 12.75 0.57 o -5 -3 3 284.09 285.39 6.47 o -4 -3 3 164.15 155.82 3.62 o -3 -3 3 134.80 138.38 4.58 o -2 -3 3 186.24 185.89 4.21 o -1 -3 3 9.52 10.17 0.20 o 0 -3 3 72.01 67.57 1.67 o 1 -3 3 181.01 185.72 6.14 o 2 -3 3 191.89 186.48 6.24 o 3 -3 3 12.29 11.22 0.60 o 4 -3 3 124.19 117.32 4.01 o 5 -3 3 64.10 63.67 2.46 o 6 -3 3 49.01 48.28 1.80 o 7 -3 3 47.40 46.49 1.98 o 8 -3 3 2.32 1.65 0.24 o -10 -2 3 40.05 40.71 1.65 o -9 -2 3 2.40 2.97 0.32 o -8 -2 3 102.03 115.05 3.84 o -7 -2 3 70.58 68.02 1.37 o -6 -2 3 91.27 89.68 1.75 o -5 -2 3 38.51 36.64 0.64 o -4 -2 3 373.76 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