#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222045.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_2222045_Fobs loop_ _publ_author_name 'Ahmad, Kartini' 'Thomas, Noel F.' 'Din, Mohd Fadzli' 'Awang, Khalijah' 'Ng, Seik Weng' _publ_section_title ; N'-{2-[2-(4-Methoxyphenyl)ethenyl]phenyl}acetamide ; _journal_coeditor_code HG2513 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1289 _journal_volume 65 _journal_year 2009 _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 98.402 _cell_angle_gamma 90.000 _cell_length_a 5.4225 _cell_length_b 9.4222 _cell_length_c 13.5653 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hg2513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.80 _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 1 0 0 169.15 164.25 2.03 o 2 0 0 18.73 19.64 0.42 o 3 0 0 0.01 -0.32 0.22 o 4 0 0 3.36 3.13 0.26 o 5 0 0 27.30 28.19 1.38 o 6 0 0 135.16 132.12 3.89 o 1 1 0 1015.83 1005.59 9.30 o 2 1 0 1.55 0.93 0.18 o 3 1 0 207.44 202.93 2.08 o 4 1 0 113.80 115.59 1.35 o 5 1 0 317.57 316.82 5.21 o 6 1 0 0.01 0.90 0.42 o 0 2 0 3129.60 3192.50 69.14 o 1 2 0 1689.47 1698.51 18.03 o 2 2 0 127.72 133.49 1.44 o 3 2 0 73.53 86.66 1.37 o 4 2 0 431.68 438.40 4.33 o 5 2 0 6.48 5.59 0.53 o 6 2 0 22.98 24.87 1.04 o 1 3 0 497.86 522.13 5.03 o 2 3 0 262.92 264.26 3.01 o 3 3 0 36.91 31.62 0.60 o 4 3 0 458.31 455.27 5.84 o 5 3 0 127.04 121.23 3.91 o 6 3 0 29.03 31.16 1.62 o 0 4 0 56.66 62.89 1.26 o 1 4 0 3.08 1.87 0.20 o 2 4 0 335.55 367.02 4.21 o 3 4 0 65.28 65.66 1.54 o 4 4 0 540.49 544.87 6.91 o 5 4 0 12.17 12.17 0.60 o 6 4 0 17.71 16.66 1.25 o 1 5 0 183.53 213.25 2.50 o 2 5 0 77.18 82.50 1.18 o 3 5 0 100.70 89.71 2.55 o 4 5 0 65.35 63.62 1.44 o 5 5 0 76.72 77.28 1.73 o 6 5 0 3.23 4.03 0.78 o 0 6 0 664.85 700.55 10.78 o 1 6 0 54.28 63.40 0.98 o 2 6 0 72.60 74.52 1.14 o 3 6 0 4.37 4.12 0.36 o 4 6 0 69.34 65.19 1.82 o 5 6 0 17.51 19.89 0.85 o 1 7 0 21.87 23.21 0.59 o 2 7 0 23.84 25.93 0.63 o 3 7 0 34.13 33.16 0.88 o 4 7 0 29.73 29.90 0.98 o 5 7 0 82.22 92.16 2.92 o 0 8 0 277.11 279.68 4.81 o 1 8 0 21.69 20.43 0.59 o 2 8 0 25.06 26.95 0.67 o 3 8 0 324.18 312.75 5.57 o 4 8 0 5.67 5.89 0.79 o 5 8 0 3.58 3.11 0.71 o 1 9 0 53.05 53.09 1.49 o 2 9 0 61.82 56.59 1.28 o 3 9 0 7.12 8.27 0.54 o 4 9 0 12.10 11.78 1.08 o 0 10 0 16.88 16.28 0.86 o 1 10 0 72.12 71.46 1.52 o 2 10 0 5.11 4.43 0.47 o 3 10 0 0.40 -0.12 0.32 o 4 10 0 65.92 67.15 2.63 o 1 11 0 168.47 168.20 2.82 o 2 11 0 32.22 29.92 1.00 o 3 11 0 6.19 6.91 0.97 o 0 12 0 56.32 56.47 2.40 o 1 12 0 50.14 48.77 2.19 o -7 0 1 11.27 9.74 1.15 o -6 0 1 113.76 116.49 3.53 o -5 0 1 10.34 9.47 0.87 o -4 0 1 0.00 0.25 0.20 o -3 0 1 1.82 3.32 0.37 o -2 0 1 178.13 184.93 4.62 o -1 0 1 385.43 376.69 4.56 o 0 0 1 4.97 4.73 0.11 o 1 0 1 333.51 332.96 3.20 o 2 0 1 82.04 83.68 1.14 o 3 0 1 29.91 36.18 0.65 o 4 0 1 4.25 3.94 0.42 o 5 0 1 111.05 113.20 3.27 o 6 0 1 90.30 80.52 2.79 o -6 1 1 315.60 314.25 5.35 o -5 1 1 439.19 433.56 5.52 o -4 1 1 57.06 58.91 0.84 o -3 1 1 131.43 119.75 1.33 o -2 1 1 220.54 217.91 1.97 o -1 1 1 1188.90 1203.71 14.66 o 0 1 1 182.43 189.20 1.83 o 1 1 1 1207.37 1144.31 61.45 o 2 1 1 114.09 113.88 1.41 o 3 1 1 275.36 294.02 2.90 o 4 1 1 61.77 61.49 0.94 o 5 1 1 50.69 47.04 1.30 o 6 1 1 6.24 6.90 0.81 o -6 2 1 26.78 30.36 1.43 o -5 2 1 52.89 49.45 0.92 o -4 2 1 162.01 161.86 2.06 o -3 2 1 103.27 102.12 1.32 o -2 2 1 15.25 16.81 1.01 o -1 2 1 4554.98 4536.31 42.68 o 0 2 1 922.64 923.46 9.84 o 1 2 1 262.20 254.07 2.48 o 2 2 1 534.04 535.68 6.52 o 3 2 1 244.21 261.98 2.94 o 4 2 1 0.57 0.97 0.20 o 5 2 1 164.79 158.71 2.99 o 6 2 1 85.68 85.35 4.25 o -6 3 1 19.76 21.06 1.29 o -5 3 1 52.56 50.82 1.09 o -4 3 1 76.53 69.64 1.25 o -3 3 1 100.70 99.86 1.37 o -2 3 1 847.64 892.20 9.45 o -1 3 1 33.34 35.31 0.56 o 0 3 1 9.53 10.70 0.32 o 1 3 1 147.04 152.21 3.08 o 2 3 1 140.86 148.83 1.99 o 3 3 1 34.13 35.94 1.41 o 4 3 1 544.59 551.65 5.99 o 5 3 1 30.27 30.64 1.87 o 6 3 1 24.18 24.19 1.08 o -6 4 1 3.38 2.70 0.68 o -5 4 1 25.23 26.17 1.24 o -4 4 1 64.80 62.95 1.20 o -3 4 1 141.80 136.13 2.15 o -2 4 1 169.53 168.07 1.83 o -1 4 1 515.01 566.17 5.48 o 0 4 1 314.62 329.15 4.27 o 1 4 1 99.27 100.50 1.30 o 2 4 1 7.48 7.19 0.31 o 3 4 1 91.47 85.29 1.65 o 4 4 1 53.92 52.97 1.33 o 5 4 1 46.04 43.51 1.78 o 6 4 1 48.61 50.70 2.13 o -6 5 1 6.41 9.07 0.98 o -5 5 1 38.06 38.17 1.18 o -4 5 1 28.81 28.97 1.01 o -3 5 1 131.74 142.97 1.78 o -2 5 1 42.51 40.16 0.65 o -1 5 1 153.15 173.52 2.06 o 0 5 1 37.00 42.63 0.85 o 1 5 1 378.17 396.14 4.43 o 2 5 1 56.11 55.20 0.91 o 3 5 1 33.69 33.69 0.79 o 4 5 1 74.15 70.95 1.33 o 5 5 1 23.93 24.37 1.32 o 6 5 1 24.22 29.33 1.59 o -5 6 1 8.68 8.67 0.86 o -4 6 1 43.45 44.16 1.03 o -3 6 1 224.25 225.44 3.19 o -2 6 1 0.14 0.63 0.18 o -1 6 1 274.67 324.01 3.68 o 0 6 1 86.90 98.68 1.37 o 1 6 1 129.63 130.38 1.72 o 2 6 1 419.97 430.03 5.74 o 3 6 1 291.64 283.45 3.84 o 4 6 1 3.80 3.37 0.40 o 5 6 1 10.86 11.06 0.66 o 6 6 1 12.43 13.83 1.19 o -5 7 1 26.69 28.33 1.46 o -4 7 1 5.29 4.62 0.70 o -3 7 1 47.62 50.30 2.45 o -2 7 1 17.74 16.59 0.79 o -1 7 1 33.57 35.42 0.70 o 0 7 1 18.81 19.54 0.54 o 1 7 1 48.36 49.44 1.24 o 2 7 1 147.66 147.53 2.19 o 3 7 1 36.07 35.77 1.51 o 4 7 1 15.61 17.08 0.98 o 5 7 1 74.35 78.13 2.61 o -5 8 1 1.72 1.97 0.67 o -4 8 1 4.42 3.33 0.66 o -3 8 1 64.74 63.27 1.75 o -2 8 1 25.17 23.28 0.97 o -1 8 1 139.53 135.67 1.64 o 0 8 1 26.79 25.96 0.67 o 1 8 1 179.20 173.95 2.02 o 2 8 1 219.12 228.83 2.94 o 3 8 1 18.19 18.84 0.64 o 4 8 1 9.61 10.01 0.94 o 5 8 1 34.21 40.35 1.85 o -4 9 1 2.06 1.10 0.60 o -3 9 1 32.58 33.15 1.27 o -2 9 1 295.42 264.49 4.86 o -1 9 1 1.17 0.88 0.30 o 0 9 1 57.79 60.04 1.26 o 1 9 1 15.18 16.63 0.50 o 2 9 1 29.23 30.58 0.91 o 3 9 1 10.55 10.79 1.02 o 4 9 1 65.80 76.72 2.73 o -4 10 1 62.86 63.96 2.57 o -3 10 1 19.53 20.21 1.48 o -2 10 1 20.46 18.57 0.77 o -1 10 1 28.93 26.79 0.89 o 0 10 1 24.28 25.48 0.85 o 1 10 1 112.38 110.25 2.01 o 2 10 1 50.65 48.16 1.21 o 3 10 1 0.94 2.34 0.71 o -3 11 1 4.42 5.15 0.53 o -2 11 1 31.19 29.35 1.43 o -1 11 1 13.03 13.17 0.68 o 0 11 1 23.00 23.95 2.33 o 1 11 1 11.27 11.29 0.75 o 2 11 1 5.45 6.68 0.56 o -1 12 1 1.00 0.97 0.66 o 0 12 1 14.14 16.20 0.96 o 1 12 1 53.76 56.71 1.70 o -7 0 2 5.31 4.47 0.91 o -6 0 2 1.99 2.85 0.74 o -5 0 2 622.60 630.75 7.93 o -4 0 2 26.83 28.43 0.70 o -3 0 2 25.05 22.98 1.14 o -2 0 2 1092.10 1126.20 13.42 o -1 0 2 3580.27 2019.41 43.96 o 0 0 2 11.86 9.45 0.23 o 1 0 2 300.90 287.82 5.99 o 2 0 2 2173.46 2318.37 27.57 o 3 0 2 102.22 113.46 1.55 o 4 0 2 77.50 78.23 2.39 o 5 0 2 0.03 -0.06 0.45 o 6 0 2 20.31 20.67 1.38 o -7 1 2 6.33 7.91 1.06 o -6 1 2 302.96 308.56 5.87 o -5 1 2 196.92 204.73 2.54 o -4 1 2 13.45 13.65 0.39 o -3 1 2 13.85 22.79 0.48 o -2 1 2 88.63 89.53 1.00 o -1 1 2 469.43 468.86 4.49 o 0 1 2 2878.77 2843.95 29.84 o 1 1 2 809.68 827.87 8.65 o 2 1 2 300.56 323.12 3.94 o 3 1 2 234.08 248.72 2.47 o 4 1 2 93.46 93.06 1.45 o 5 1 2 76.95 74.21 1.75 o 6 1 2 22.29 22.31 1.01 o -6 2 2 81.73 83.05 2.76 o -5 2 2 108.08 99.96 5.78 o -4 2 2 37.41 35.17 0.70 o -3 2 2 127.65 136.89 1.74 o -2 2 2 676.60 728.48 7.73 o -1 2 2 7191.03 6950.08 72.40 o 0 2 2 60.35 48.41 0.77 o 1 2 2 1100.44 1136.33 11.67 o 2 2 2 202.32 196.33 2.51 o 3 2 2 469.09 495.40 5.26 o 4 2 2 9.05 7.49 0.38 o 5 2 2 253.37 236.92 4.13 o 6 2 2 13.10 13.69 0.83 o -6 3 2 0.46 0.43 0.50 o -5 3 2 20.57 20.27 1.03 o -4 3 2 17.82 16.25 1.00 o -3 3 2 175.43 189.79 2.76 o -2 3 2 1342.92 1467.34 13.82 o -1 3 2 67.15 66.25 0.77 o 0 3 2 417.02 402.70 4.44 o 1 3 2 140.87 145.44 1.67 o 2 3 2 20.99 22.60 0.52 o 3 3 2 33.78 30.22 0.67 o 4 3 2 532.81 522.08 6.47 o 5 3 2 40.37 38.55 1.24 o 6 3 2 0.66 1.04 0.45 o -6 4 2 2.30 2.34 0.65 o -5 4 2 69.12 66.67 1.33 o -4 4 2 13.51 13.27 0.60 o -3 4 2 72.00 78.37 1.03 o -2 4 2 806.10 874.31 8.36 o -1 4 2 1711.97 1863.20 17.49 o 0 4 2 78.11 93.05 1.74 o 1 4 2 131.91 136.92 1.50 o 2 4 2 206.91 219.89 2.96 o 3 4 2 285.58 275.36 3.58 o 4 4 2 80.61 77.06 1.35 o 5 4 2 15.24 15.07 0.80 o 6 4 2 2.81 2.64 0.54 o -5 5 2 13.91 14.81 0.82 o -4 5 2 77.94 83.90 1.35 o -3 5 2 73.83 82.56 1.26 o -2 5 2 379.66 394.23 3.96 o -1 5 2 106.43 107.39 1.25 o 0 5 2 37.60 45.04 0.88 o 1 5 2 75.86 88.29 1.09 o 2 5 2 8.49 8.94 0.46 o 3 5 2 644.86 630.62 7.91 o 4 5 2 43.85 41.98 0.97 o 5 5 2 41.26 40.49 1.75 o 6 5 2 4.00 4.79 0.87 o -5 6 2 77.51 77.05 1.98 o -4 6 2 113.71 99.06 1.91 o -3 6 2 71.58 72.72 1.22 o -2 6 2 15.58 20.98 0.55 o -1 6 2 64.05 72.94 1.04 o 0 6 2 241.97 255.01 3.52 o 1 6 2 69.60 75.15 1.00 o 2 6 2 175.44 184.14 2.25 o 3 6 2 289.64 282.04 3.29 o 4 6 2 7.43 7.71 0.76 o 5 6 2 3.46 3.19 0.74 o -5 7 2 0.06 0.43 0.48 o -4 7 2 75.89 78.09 2.03 o -3 7 2 27.99 21.69 1.34 o -2 7 2 72.94 71.82 2.47 o -1 7 2 1.07 1.22 0.20 o 0 7 2 291.94 311.54 4.29 o 1 7 2 11.95 10.98 0.37 o 2 7 2 69.27 73.28 1.15 o 3 7 2 70.80 70.63 1.36 o 4 7 2 3.93 4.55 0.49 o 5 7 2 27.43 25.62 1.49 o -5 8 2 66.79 75.39 2.70 o -4 8 2 1.90 2.14 0.52 o -3 8 2 26.39 27.89 1.42 o -2 8 2 39.25 33.65 1.17 o -1 8 2 149.76 136.76 2.77 o 0 8 2 27.14 23.86 0.64 o 1 8 2 68.47 72.43 1.07 o 2 8 2 50.65 50.76 0.94 o 3 8 2 135.81 140.29 4.18 o 4 8 2 37.32 40.12 1.24 o -4 9 2 0.39 0.68 0.48 o -3 9 2 167.76 156.97 3.33 o -2 9 2 13.87 13.39 0.89 o -1 9 2 12.04 9.94 0.55 o 0 9 2 52.22 50.25 1.01 o 1 9 2 51.97 52.85 1.05 o 2 9 2 21.33 22.97 0.91 o 3 9 2 3.16 4.58 0.73 o 4 9 2 22.27 24.31 1.46 o -4 10 2 32.73 32.59 1.41 o -3 10 2 11.38 12.19 1.03 o -2 10 2 32.60 29.53 1.58 o -1 10 2 133.55 133.47 2.33 o 0 10 2 88.48 86.30 1.67 o 1 10 2 41.63 41.31 1.10 o 2 10 2 18.16 19.41 0.88 o 3 10 2 7.73 9.12 0.98 o -3 11 2 7.56 7.69 0.62 o -2 11 2 27.94 29.10 1.01 o -1 11 2 23.00 21.80 0.85 o 0 11 2 3.04 3.02 0.52 o 1 11 2 318.60 317.80 5.52 o 2 11 2 10.63 10.62 0.74 o -1 12 2 4.87 5.43 1.67 o 0 12 2 16.36 16.46 1.31 o 1 12 2 25.23 26.32 1.15 o -6 0 3 82.54 88.36 2.93 o -5 0 3 28.30 30.11 0.81 o -4 0 3 21.11 20.50 0.60 o -3 0 3 22.82 29.29 0.64 o -2 0 3 213.99 221.10 3.56 o -1 0 3 2654.95 2294.17 308.25 o 0 0 3 1454.38 1376.02 19.76 o 1 0 3 16.24 10.22 0.53 o 2 0 3 81.68 85.33 1.41 o 3 0 3 258.53 254.76 4.24 o 4 0 3 1.47 1.65 0.49 o 5 0 3 160.08 144.34 3.96 o 6 0 3 0.96 1.60 0.67 o -7 1 3 52.11 56.71 2.38 o -6 1 3 94.39 97.60 3.07 o -5 1 3 28.55 32.21 0.90 o -4 1 3 139.92 142.92 1.86 o -3 1 3 433.53 462.30 4.51 o -2 1 3 80.36 84.91 1.19 o -1 1 3 1652.48 1646.59 21.76 o 0 1 3 1950.30 1946.52 20.35 o 1 1 3 84.86 88.64 1.02 o 2 1 3 154.38 169.24 2.18 o 3 1 3 106.94 131.56 1.82 o 4 1 3 53.03 52.69 1.41 o 5 1 3 9.94 9.71 1.23 o 6 1 3 28.35 30.70 1.45 o -6 2 3 55.42 58.55 2.21 o -5 2 3 81.95 83.28 1.32 o -4 2 3 67.67 70.51 1.36 o -3 2 3 3.12 3.43 0.29 o -2 2 3 490.75 527.94 5.69 o -1 2 3 2128.88 2125.29 25.92 o 0 2 3 239.05 251.83 2.75 o 1 2 3 888.36 932.17 9.61 o 2 2 3 379.73 422.87 4.43 o 3 2 3 30.28 37.29 0.93 o 4 2 3 178.51 173.86 3.10 o 5 2 3 16.26 15.82 0.79 o 6 2 3 18.09 17.56 0.93 o -6 3 3 10.33 12.01 1.04 o -5 3 3 18.64 21.48 0.62 o -4 3 3 9.02 10.63 0.52 o -3 3 3 43.31 45.03 0.79 o -2 3 3 110.37 111.13 1.42 o -1 3 3 897.27 927.62 9.85 o 0 3 3 199.02 206.31 2.77 o 1 3 3 249.05 253.96 2.78 o 2 3 3 5.48 8.75 0.48 o 3 3 3 16.07 20.13 0.81 o 4 3 3 121.38 118.52 1.82 o 5 3 3 31.65 31.85 1.12 o 6 3 3 71.55 77.20 1.98 o -6 4 3 23.52 26.92 1.44 o -5 4 3 19.55 18.69 1.62 o -4 4 3 157.61 158.22 2.65 o -3 4 3 13.39 15.70 0.70 o -2 4 3 644.10 657.39 8.34 o -1 4 3 22.24 24.24 0.44 o 0 4 3 241.77 264.48 3.55 o 1 4 3 601.65 656.38 8.04 o 2 4 3 26.39 27.23 0.47 o 3 4 3 58.08 56.63 1.14 o 4 4 3 227.96 218.28 3.02 o 5 4 3 14.46 13.64 0.98 o 6 4 3 1.71 1.94 0.52 o -6 5 3 48.34 58.09 2.21 o -5 5 3 6.25 8.18 0.89 o -4 5 3 109.18 95.94 1.48 o -3 5 3 209.45 204.33 2.55 o -2 5 3 6.51 7.45 0.31 o -1 5 3 103.30 106.20 1.22 o 0 5 3 72.68 73.73 1.25 o 1 5 3 138.50 153.98 2.18 o 2 5 3 68.77 71.36 1.05 o 3 5 3 710.89 701.45 8.78 o 4 5 3 14.19 12.35 0.92 o 5 5 3 0.11 -0.68 0.45 o 6 5 3 3.15 5.12 0.90 o -6 6 3 18.16 20.84 1.08 o -5 6 3 67.60 62.75 1.77 o -4 6 3 62.07 52.54 1.29 o -3 6 3 85.36 77.04 1.89 o -2 6 3 7.54 8.71 0.51 o -1 6 3 26.51 28.53 0.61 o 0 6 3 31.93 25.65 0.67 o 1 6 3 104.84 93.39 1.31 o 2 6 3 513.01 526.50 5.76 o 3 6 3 58.37 55.33 1.16 o 4 6 3 31.93 31.24 0.87 o 5 6 3 50.09 52.81 2.15 o -5 7 3 6.39 9.39 1.06 o -4 7 3 11.95 10.55 0.78 o -3 7 3 490.20 425.49 5.95 o -2 7 3 22.96 22.06 0.77 o -1 7 3 78.74 83.00 1.88 o 0 7 3 46.04 44.04 1.26 o 1 7 3 1.34 1.12 0.33 o 2 7 3 167.18 167.89 2.16 o 3 7 3 105.92 107.59 1.86 o 4 7 3 15.70 16.33 0.80 o 5 7 3 38.63 38.82 1.88 o -5 8 3 0.67 -0.11 0.55 o -4 8 3 31.23 27.20 1.16 o -3 8 3 3.97 6.03 0.62 o -2 8 3 58.31 48.61 1.44 o -1 8 3 11.74 13.31 0.95 o 0 8 3 74.53 73.91 1.72 o 1 8 3 163.57 168.69 2.21 o 2 8 3 172.89 172.24 2.26 o 3 8 3 45.86 44.65 1.30 o 4 8 3 15.24 15.50 0.82 o -4 9 3 74.29 76.55 2.16 o -3 9 3 15.92 12.26 0.83 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