#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212201.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_2212201_Fobs loop_ _publ_author_name 'Ma, Ji-Long' _publ_section_title ; (E)-3-(4-Methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one ; _journal_coeditor_code HB2266 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o808 _journal_page_last o809 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.620 _cell_angle_gamma 90.000 _cell_length_a 13.2520 _cell_length_b 15.4310 _cell_length_c 13.9740 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8114 _[local]_cod_data_source_file hb2266Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 709.11 _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+1/2' '-x, -y, -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 1 0 0 37.77 48.67 8.37 o 2 0 0 7732.26 7313.59 67.51 o 3 0 0 71.81 114.08 21.46 o 4 0 0 2522.71 2446.93 57.56 o 5 0 0 1.29 -4.71 18.32 o 6 0 0 3109.65 3244.96 83.20 o 7 0 0 6.89 44.48 23.55 o 8 0 0 284.45 353.75 40.29 o 9 0 0 0.48 5.76 30.35 o 10 0 0 117.72 183.15 39.25 o 11 0 0 2.10 0.00 39.77 o 12 0 0 0.07 -48.67 48.67 o 13 0 0 0.42 -54.95 54.95 o 14 0 0 412.52 493.47 76.40 o 15 0 0 25.61 70.12 45.53 o 1 1 0 0.04 9.42 8.37 o 2 1 0 1054.79 1029.32 28.78 o 3 1 0 33.67 28.26 19.89 o 4 1 0 8237.52 8234.07 104.14 o 5 1 0 1.23 -7.85 19.36 o 6 1 0 1461.62 1512.85 59.13 o 7 1 0 212.92 252.23 36.11 o 8 1 0 418.15 429.10 44.48 o 9 1 0 0.16 29.83 28.26 o 10 1 0 0.55 44.48 33.49 o 11 1 0 29.41 3.66 37.68 o 12 1 0 100.33 232.34 43.43 o 13 1 0 0.03 57.56 42.39 o 14 1 0 1.64 -10.47 49.71 o 15 1 0 0.04 29.30 47.62 o 0 2 0 5049.01 4597.16 48.14 o 1 2 0 2.46 -1.05 10.99 o 2 2 0 9590.97 8908.60 84.77 o 3 2 0 619.64 578.77 31.92 o 4 2 0 5.22 -10.47 20.93 o 5 2 0 34.54 39.25 19.36 o 6 2 0 1644.68 1721.12 63.32 o 7 2 0 204.61 257.46 34.01 o 8 2 0 791.49 865.01 59.13 o 9 2 0 19.12 24.59 35.06 o 10 2 0 15.60 41.34 30.35 o 11 2 0 19.83 46.57 39.25 o 12 2 0 59.79 34.54 41.86 o 13 2 0 0.03 67.51 39.77 o 14 2 0 8.86 31.92 49.19 o 15 2 0 1.95 -17.79 39.77 o 1 3 0 407.07 422.82 23.03 o 2 3 0 7625.47 7454.88 86.34 o 3 3 0 623.42 591.32 32.44 o 4 3 0 97.91 116.70 20.93 o 5 3 0 0.57 8.90 20.93 o 6 3 0 92.07 120.88 25.12 o 7 3 0 380.03 373.63 37.68 o 8 3 0 81.86 115.13 29.83 o 9 3 0 3.92 37.15 27.73 o 10 3 0 190.77 151.23 49.71 o 11 3 0 16.34 47.62 43.43 o 12 3 0 747.72 841.98 80.06 o 13 3 0 73.75 0.00 52.33 o 14 3 0 187.98 81.11 65.94 o 15 3 0 1.26 36.11 46.05 o 0 4 0 2218.86 2228.72 49.71 o 1 4 0 931.29 931.99 35.06 o 2 4 0 1325.98 1366.33 44.48 o 3 4 0 3.02 9.42 19.36 o 4 4 0 88.32 68.55 23.03 o 5 4 0 12.02 45.00 18.84 o 6 4 0 198.27 214.55 29.83 o 7 4 0 159.94 141.81 32.97 o 8 4 0 285.32 304.04 43.43 o 9 4 0 34.08 31.92 35.58 o 10 4 0 962.78 972.28 73.26 o 11 4 0 277.47 271.07 61.23 o 12 4 0 27.75 0.00 48.14 o 13 4 0 82.63 149.66 42.39 o 14 4 0 0.04 43.96 38.72 o 1 5 0 332.02 322.87 26.69 o 2 5 0 1053.96 956.59 41.34 o 3 5 0 392.08 363.69 29.30 o 4 5 0 352.66 354.79 34.54 o 5 5 0 1505.41 1623.27 63.32 o 6 5 0 1616.49 1703.85 67.51 o 7 5 0 28.87 68.55 30.87 o 8 5 0 2.55 5.76 32.97 o 9 5 0 759.28 680.81 65.94 o 10 5 0 126.98 171.64 45.53 o 11 5 0 4.50 20.93 42.91 o 12 5 0 0.08 -48.67 48.67 o 13 5 0 2.83 -25.64 45.53 o 14 5 0 1.30 -33.49 47.62 o 0 6 0 1827.59 1910.56 56.52 o 1 6 0 4776.66 5230.35 91.58 o 2 6 0 12.86 3.14 20.41 o 3 6 0 4356.96 4428.13 92.62 o 4 6 0 886.53 822.10 48.67 o 5 6 0 259.81 256.94 34.01 o 6 6 0 143.13 92.10 30.35 o 7 6 0 626.08 578.24 50.76 o 8 6 0 262.07 265.83 42.91 o 9 6 0 127.83 101.00 40.82 o 10 6 0 154.60 159.08 51.28 o 11 6 0 171.82 172.16 54.42 o 12 6 0 10.32 0.00 38.72 o 13 6 0 9.15 -50.24 50.24 o 14 6 0 22.04 -40.29 50.24 o 1 7 0 455.44 532.72 36.63 o 2 7 0 984.08 1057.58 49.71 o 3 7 0 3700.68 4080.14 94.19 o 4 7 0 113.94 167.45 30.35 o 5 7 0 401.46 364.21 41.86 o 6 7 0 30.34 75.35 34.54 o 7 7 0 17.02 29.83 32.97 o 8 7 0 55.39 46.57 40.82 o 9 7 0 241.69 256.42 50.24 o 10 7 0 15.70 24.07 39.77 o 11 7 0 123.57 183.15 47.62 o 12 7 0 8.11 -19.89 50.24 o 13 7 0 5.19 16.22 52.33 o 14 7 0 2.37 124.02 47.10 o 0 8 0 18.71 8.37 22.50 o 1 8 0 758.86 865.01 49.19 o 2 8 0 29.40 4.19 29.30 o 3 8 0 217.76 242.81 38.72 o 4 8 0 10.48 21.98 27.21 o 5 8 0 0.40 7.85 28.78 o 6 8 0 2.72 29.30 29.30 o 7 8 0 774.65 686.56 60.70 o 8 8 0 155.74 137.10 48.14 o 9 8 0 3691.82 3964.49 138.15 o 10 8 0 15.30 12.56 39.77 o 11 8 0 69.09 120.88 46.05 o 12 8 0 0.20 51.28 47.62 o 13 8 0 3.59 -39.25 55.99 o 1 9 0 26.90 60.70 24.59 o 2 9 0 8.08 26.69 20.41 o 3 9 0 6.38 -2.62 25.64 o 4 9 0 7.56 -16.22 25.64 o 5 9 0 165.36 174.26 35.06 o 6 9 0 31.13 3.14 34.01 o 7 9 0 1.03 37.68 29.83 o 8 9 0 0.79 -42.39 42.39 o 9 9 0 40.90 -4.19 46.57 o 10 9 0 16.57 -4.71 41.86 o 11 9 0 4.74 4.71 41.86 o 12 9 0 0.22 -21.46 49.19 o 13 9 0 25.22 58.09 54.42 o 0 10 0 120.21 60.18 31.40 o 1 10 0 250.83 221.88 43.43 o 2 10 0 0.40 -5.23 30.35 o 3 10 0 145.90 172.16 37.15 o 4 10 0 6.29 38.72 26.69 o 5 10 0 323.52 276.30 43.96 o 6 10 0 3.69 -17.27 35.58 o 7 10 0 155.58 132.39 43.96 o 8 10 0 8.93 12.04 38.72 o 9 10 0 248.92 211.94 53.38 o 10 10 0 1.11 42.39 40.82 o 11 10 0 8.31 5.23 39.77 o 12 10 0 4.04 44.48 47.62 o 1 11 0 175.46 229.73 39.77 o 2 11 0 46.03 36.11 32.97 o 3 11 0 194.63 209.32 39.77 o 4 11 0 88.54 81.63 39.25 o 5 11 0 12.98 72.74 34.54 o 6 11 0 3.18 -42.39 42.39 o 7 11 0 4.44 -4.19 37.15 o 8 11 0 79.90 102.04 46.57 o 9 11 0 444.26 413.40 63.84 o 10 11 0 11.68 -29.83 51.81 o 11 11 0 68.82 0.00 57.56 o 12 11 0 8.82 52.33 52.33 o 0 12 0 6.85 19.36 36.63 o 1 12 0 3824.25 3656.79 121.40 o 2 12 0 839.81 923.62 64.37 o 3 12 0 643.22 629.53 62.80 o 4 12 0 11.20 -38.72 38.72 o 5 12 0 519.21 577.20 51.28 o 6 12 0 3.22 -7.85 37.68 o 7 12 0 111.74 72.21 37.15 o 8 12 0 6.76 -8.90 45.53 o 9 12 0 6.24 43.96 47.10 o 10 12 0 30.03 89.48 42.39 o 11 12 0 38.99 68.03 39.25 o 1 13 0 2588.17 2645.79 112.51 o 2 13 0 134.32 147.05 43.96 o 3 13 0 670.81 619.06 66.46 o 4 13 0 188.54 125.59 47.62 o 5 13 0 0.03 8.37 40.82 o 6 13 0 32.63 -4.19 43.43 o 7 13 0 37.43 123.50 38.20 o 8 13 0 3.92 34.01 41.86 o 9 13 0 5.77 10.47 48.14 o 10 13 0 0.61 10.99 43.96 o 11 13 0 7.33 29.83 48.14 o 0 14 0 233.39 240.72 50.24 o 1 14 0 853.33 864.49 72.74 o 2 14 0 483.21 418.64 50.76 o 3 14 0 46.17 4.19 41.86 o 4 14 0 259.05 251.71 47.62 o 5 14 0 53.07 -47.62 47.62 o 6 14 0 169.43 74.83 51.81 o 7 14 0 92.38 132.92 46.05 o 8 14 0 31.76 20.93 52.33 o 9 14 0 78.75 110.94 52.85 o 10 14 0 49.40 52.85 65.41 o 1 15 0 91.11 117.22 47.10 o 2 15 0 43.23 96.81 35.06 o 3 15 0 1.38 22.50 43.96 o 4 15 0 40.62 129.78 35.58 o 5 15 0 1.23 -14.65 41.86 o 6 15 0 31.25 -30.35 46.05 o 7 15 0 65.23 73.78 53.90 o 8 15 0 1.82 33.49 42.91 o 9 15 0 2.74 0.00 50.24 o 0 16 0 17.48 -14.13 42.39 o 1 16 0 0.55 -48.67 48.67 o 2 16 0 21.66 -47.62 47.62 o 3 16 0 0.67 -9.94 39.25 o 4 16 0 5.18 -46.57 46.57 o 5 16 0 1.20 -36.63 47.62 o 6 16 0 7.34 16.22 38.72 o 7 16 0 6.99 -45.53 54.95 o 8 16 0 3.06 -42.91 42.91 o 1 17 0 5.26 56.52 37.68 o 2 17 0 8.36 -26.16 40.82 o 3 17 0 1.75 42.39 43.96 o 4 17 0 8.30 -27.21 48.14 o 5 17 0 0.78 90.01 45.00 o 6 17 0 1.41 23.03 54.42 o 0 18 0 466.22 673.48 65.41 o 1 18 0 0.56 10.99 43.96 o 2 18 0 13.95 50.76 45.00 o 3 18 0 0.27 74.83 45.00 o 4 18 0 12.27 -5.76 51.28 o -15 1 1 25.60 17.27 53.38 o -14 1 1 3.82 51.81 42.91 o -13 1 1 291.56 301.94 65.41 o -12 1 1 103.09 112.51 41.34 o -11 1 1 157.04 137.63 49.19 o -10 1 1 13.83 32.97 34.01 o -9 1 1 134.53 167.45 32.97 o -8 1 1 2.28 -17.79 26.69 o -7 1 1 6194.48 6421.37 122.45 o -6 1 1 194.06 241.24 30.87 o -5 1 1 3363.55 3379.45 74.31 o -4 1 1 349.39 338.57 28.26 o -3 1 1 8441.24 7519.77 84.25 o -2 1 1 666.32 591.32 23.03 o -1 1 1 625.35 603.36 18.32 o 0 1 1 23.60 28.04 5.55 o 1 1 1 1074.51 1083.22 26.16 o 2 1 1 936.26 889.08 30.87 o 3 1 1 8429.41 8005.91 95.24 o 4 1 1 14.32 32.97 16.75 o 5 1 1 182.25 180.54 27.73 o 6 1 1 158.00 193.62 31.92 o 7 1 1 308.05 308.22 39.25 o 8 1 1 27.20 -2.62 32.97 o 9 1 1 292.67 372.06 45.53 o 10 1 1 39.77 28.78 39.25 o 11 1 1 5.52 16.22 43.43 o 12 1 1 1.44 -49.19 49.19 o 13 1 1 40.81 90.01 43.96 o 14 1 1 0.05 -16.75 49.71 o -15 2 1 0.79 34.54 48.67 o -14 2 1 6.63 46.57 48.67 o -13 2 1 1.56 23.55 43.96 o -12 2 1 1.28 50.24 32.44 o -11 2 1 0.00 52.33 36.11 o -10 2 1 0.39 -9.94 32.97 o -9 2 1 146.69 111.46 37.68 o -8 2 1 8.57 -32.44 32.44 o -7 2 1 390.31 425.44 38.72 o -6 2 1 266.08 282.58 30.87 o -5 2 1 721.66 822.10 39.77 o -4 2 1 1.50 -20.41 20.41 o -3 2 1 327.52 293.57 25.64 o -2 2 1 3297.26 3112.04 50.76 o -1 2 1 3596.78 3368.46 46.05 o 0 2 1 187.68 170.28 10.54 o 1 2 1 3389.30 3126.17 48.14 o 2 2 1 0.05 9.94 18.32 o 3 2 1 7519.10 7427.14 95.76 o 4 2 1 61.78 66.98 21.98 o 5 2 1 76.36 95.24 25.12 o 6 2 1 67.82 77.45 24.59 o 7 2 1 742.15 818.96 51.28 o 8 2 1 78.91 117.74 29.83 o 9 2 1 958.66 1006.30 65.94 o 10 2 1 50.15 90.01 35.58 o 11 2 1 7.66 52.85 43.43 o 12 2 1 2.09 72.21 36.11 o 13 2 1 108.71 120.36 54.95 o 14 2 1 0.12 -38.72 55.99 o -15 3 1 14.20 28.78 44.48 o -14 3 1 214.24 299.85 58.61 o -13 3 1 0.17 -51.81 51.81 o -12 3 1 527.83 623.25 70.65 o -11 3 1 62.17 61.23 36.11 o -10 3 1 144.72 152.80 41.86 o -9 3 1 320.84 312.41 43.96 o -8 3 1 19.84 -2.62 28.26 o -7 3 1 30.85 63.84 26.69 o -6 3 1 489.30 470.97 39.25 o -5 3 1 458.04 464.16 36.63 o -4 3 1 780.91 772.39 37.68 o -3 3 1 2530.33 2378.91 55.47 o -2 3 1 9.37 33.49 19.36 o -1 3 1 3508.44 3608.65 55.99 o 0 3 1 1043.28 1052.02 37.15 o 1 3 1 161.54 149.14 21.46 o 2 3 1 4311.36 4357.49 71.17 o 3 3 1 99.92 115.13 20.41 o 4 3 1 827.75 812.16 41.34 o 5 3 1 22.88 3.66 24.07 o 6 3 1 176.55 197.81 30.87 o 7 3 1 1093.47 1124.56 63.84 o 8 3 1 0.32 -31.92 32.44 o 9 3 1 169.42 173.21 39.77 o 10 3 1 4.90 -42.91 42.91 o 11 3 1 8.17 0.00 40.29 o 12 3 1 2.03 -47.10 47.10 o 13 3 1 53.53 30.35 54.42 o 14 3 1 15.64 11.51 53.90 o -15 4 1 37.12 5.76 61.75 o -14 4 1 8.05 58.61 47.10 o -13 4 1 169.71 237.05 54.42 o -12 4 1 123.29 108.85 48.14 o -11 4 1 94.92 117.22 45.00 o -10 4 1 0.26 -3.66 39.77 o -9 4 1 2.92 -21.98 35.58 o -8 4 1 2.16 -16.22 32.44 o -7 4 1 282.48 283.10 33.49 o -6 4 1 95.12 120.88 26.16 o -5 4 1 83.58 36.11 26.16 o -4 4 1 441.26 393.00 31.40 o -3 4 1 69.13 92.10 18.84 o -2 4 1 1.16 5.76 19.36 o -1 4 1 472.78 513.88 29.30 o 0 4 1 723.57 732.20 22.93 o 1 4 1 651.12 639.99 32.44 o 2 4 1 2354.48 2295.18 56.52 o 3 4 1 335.70 420.73 27.73 o 4 4 1 0.13 39.25 18.32 o 5 4 1 258.26 299.85 30.35 o 6 4 1 30.51 -8.90 26.16 o 7 4 1 13.77 -13.08 29.30 o 8 4 1 216.43 232.34 40.82 o 9 4 1 7.65 -16.75 37.68 o 10 4 1 1156.38 1213.52 83.73 o 11 4 1 1205.77 1186.31 84.77 o 12 4 1 595.63 579.81 74.83 o 13 4 1 15.26 15.70 41.34 o 14 4 1 56.56 11.51 51.28 o -15 5 1 10.22 29.83 52.85 o -14 5 1 11.99 -21.98 55.47 o -13 5 1 56.53 74.31 44.48 o -12 5 1 80.80 134.49 43.96 o -11 5 1 24.58 24.07 41.86 o -10 5 1 280.39 253.28 49.19 o -9 5 1 188.76 190.48 43.43 o -8 5 1 358.84 316.07 43.96 o -7 5 1 3.61 -7.85 25.12 o -6 5 1 1836.35 1845.67 69.60 o -5 5 1 5843.54 6003.78 111.99 o -4 5 1 331.63 382.01 31.92 o -3 5 1 3187.15 2882.84 70.12 o -2 5 1 1477.04 1366.85 47.62 o -1 5 1 40.51 46.05 21.46 o 0 5 1 136.44 128.49 15.72 o 1 5 1 48.45 27.73 20.93 o 2 5 1 1044.28 1125.09 43.43 o 3 5 1 902.84 932.51 43.43 o 4 5 1 1336.30 1385.17 57.04 o 5 5 1 517.81 518.06 40.82 o 6 5 1 217.29 175.30 35.58 o 7 5 1 4.05 47.10 22.50 o 8 5 1 174.94 208.27 42.39 o 9 5 1 220.88 271.59 48.14 o 10 5 1 293.54 357.93 56.52 o 11 5 1 9.99 -34.54 49.19 o 12 5 1 49.50 71.69 49.19 o 13 5 1 0.80 -46.57 46.57 o 14 5 1 14.44 58.09 44.48 o -14 6 1 19.47 5.76 58.61 o -13 6 1 0.17 0.00 51.28 o -12 6 1 26.36 -32.44 49.19 o -11 6 1 40.67 91.58 39.25 o -10 6 1 2027.34 1914.74 102.04 o -9 6 1 361.81 334.39 42.39 o -8 6 1 1964.64 1796.48 87.39 o -7 6 1 47.32 10.99 30.35 o -6 6 1 1622.71 1414.99 63.84 o -5 6 1 2.21 13.08 26.69 o -4 6 1 8.66 42.39 22.50 o -3 6 1 21.13 24.59 24.59 o -2 6 1 239.59 265.31 27.73 o -1 6 1 827.05 874.95 42.39 o 0 6 1 3470.38 3446.15 53.47 o 1 6 1 466.97 495.04 33.49 o 2 6 1 0.58 -8.37 18.84 o 3 6 1 1709.80 1730.54 62.27 o 4 6 1 6376.16 6930.01 125.59 o 5 6 1 41.65 20.93 26.16 o 6 6 1 50.62 -2.62 32.97 o 7 6 1 27.78 64.37 32.44 o 8 6 1 29.17 52.33 36.11 o 9 6 1 140.59 119.83 45.00 o 10 6 1 172.85 92.62 56.52 o 11 6 1 282.49 289.91 52.33 o 12 6 1 37.92 34.54 40.29 o 13 6 1 14.21 48.67 47.10 o 14 6 1 0.47 -24.07 49.19 o -14 7 1 12.24 -54.42 54.42 o -13 7 1 4.51 -47.10 47.10 o -12 7 1 124.21 152.80 52.85 o -11 7 1 14.42 -13.08 42.91 o -10 7 1 78.87 74.83 48.14 o -9 7 1 16.20 42.91 37.15 o -8 7 1 139.87 135.01 45.00 o -7 7 1 23.20 14.65 36.11 o -6 7 1 310.10 355.84 39.25 o -5 7 1 56.27 61.75 28.78 o -4 7 1 2443.41 2642.12 81.11 o -3 7 1 37.40 29.83 24.07 o -2 7 1 374.04 433.81 35.58 o -1 7 1 1.91 -5.23 24.59 o 0 7 1 3452.95 3682.90 137.63 o 1 7 1 192.93 199.90 28.78 o 2 7 1 11920.06 13165.09 162.75 o 3 7 1 1066.05 1182.65 54.95 o 4 7 1 1279.63 1308.76 60.18 o 5 7 1 0.05 25.12 26.16 o 6 7 1 165.88 117.74 39.25 o 7 7 1 54.89 -18.84 34.01 o 8 7 1 619.18 560.45 59.66 o 9 7 1 52.03 95.24 42.91 o 10 7 1 293.68 248.04 55.99 o 11 7 1 41.85 55.47 40.82 o 12 7 1 7.65 46.05 54.95 o 13 7 1 4.61 39.25 58.09 o -14 8 1 0.25 12.04 46.57 o -13 8 1 0.67 65.41 46.05 o -12 8 1 0.94 54.42 41.86 o -11 8 1 2.80 31.92 37.15 o -10 8 1 453.11 466.26 62.27 o -9 8 1 62.62 29.83 42.39 o -8 8 1 2557.12 2659.39 103.61 o -7 8 1 17.11 18.84 31.40 o -6 8 1 1050.18 928.33 63.32 o -5 8 1 6.07 31.40 27.73 o -4 8 1 1432.07 1382.55 68.03 o -3 8 1 17.70 15.70 29.30 o -2 8 1 827.42 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