#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224213.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_2224213_Fobs loop_ _publ_author_name 'Guo, Huan-Mei' 'Liu, Le-Qing' 'Yang, Jie' 'Jian, Fang-Fang' _publ_section_title ; 3-(4-Methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one ; _journal_coeditor_code FL2279 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3117 _journal_volume 65 _journal_year 2009 _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 94.594 _cell_angle_gamma 90.000 _cell_length_a 11.5937 _cell_length_b 7.7736 _cell_length_c 15.1735 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file fl2279Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wf09143 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.24 _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 2 0 0 5789.25 5112.26 72.76 o 3 0 0 3.93 5.71 0.20 o 4 0 0 1264.39 1282.87 14.30 o 5 0 0 914.73 904.43 9.02 o 6 0 0 162.56 165.35 1.49 o 7 0 0 1.89 1.50 0.28 o 8 0 0 7.41 5.43 0.50 o 9 0 0 230.13 248.15 2.47 o 10 0 0 54.29 69.34 1.22 o 11 0 0 1306.65 1270.39 14.29 o 12 0 0 31.39 25.10 1.23 o 13 0 0 10.42 7.83 0.85 o 14 0 0 0.96 1.22 0.81 o 15 0 0 5.42 8.93 0.94 o 1 1 0 1326.85 1333.96 8.24 o 2 1 0 10.48 11.33 0.12 o 3 1 0 2504.62 2375.20 16.98 o 4 1 0 91.49 98.84 1.67 o 5 1 0 63.82 70.41 0.60 o 6 1 0 502.54 485.59 3.38 o 7 1 0 8.25 19.08 0.36 o 8 1 0 6.81 6.36 0.33 o 9 1 0 27.89 27.80 0.49 o 10 1 0 17.11 19.02 0.56 o 11 1 0 58.37 58.71 0.86 o 12 1 0 110.13 107.58 1.24 o 13 1 0 6.51 4.70 1.01 o 14 1 0 48.10 55.59 0.99 o 1 2 0 9205.02 8818.49 91.16 o 2 2 0 7.48 5.56 0.14 o 3 2 0 2493.16 2607.20 19.19 o 4 2 0 1042.18 1138.03 7.46 o 5 2 0 0.09 0.74 0.21 o 6 2 0 525.29 504.14 3.83 o 7 2 0 107.71 106.69 0.92 o 8 2 0 177.76 175.40 1.45 o 9 2 0 119.96 110.20 1.17 o 10 2 0 14.10 12.54 0.46 o 11 2 0 25.76 29.78 0.76 o 12 2 0 35.17 34.56 0.67 o 13 2 0 38.26 39.99 0.88 o 14 2 0 6.30 5.86 1.24 o 1 3 0 205.57 193.52 1.86 o 2 3 0 64.70 51.31 0.60 o 3 3 0 2189.29 2499.37 18.72 o 4 3 0 368.30 407.35 2.48 o 5 3 0 42.06 40.92 0.39 o 6 3 0 40.46 41.49 0.47 o 7 3 0 233.56 210.07 1.71 o 8 3 0 849.55 856.88 6.81 o 9 3 0 899.07 859.90 7.89 o 10 3 0 17.84 14.36 0.55 o 11 3 0 257.56 259.37 2.27 o 12 3 0 44.52 49.34 0.81 o 13 3 0 31.62 31.87 0.74 o 14 3 0 10.51 9.17 0.68 o 0 4 0 20.23 21.14 0.53 o 1 4 0 43.11 64.13 0.66 o 2 4 0 179.18 222.07 1.68 o 3 4 0 1065.39 1177.35 8.01 o 4 4 0 0.66 1.06 0.22 o 5 4 0 224.22 239.51 1.55 o 6 4 0 105.25 103.93 0.83 o 7 4 0 161.52 147.27 1.22 o 8 4 0 137.11 155.68 1.50 o 9 4 0 263.04 245.31 2.20 o 10 4 0 9.79 11.61 0.63 o 11 4 0 41.60 43.69 0.86 o 12 4 0 2.82 1.71 0.39 o 13 4 0 16.22 16.52 0.56 o 1 5 0 268.66 268.11 1.87 o 2 5 0 0.55 0.22 0.15 o 3 5 0 115.39 124.81 1.15 o 4 5 0 162.30 174.08 1.76 o 5 5 0 0.29 0.36 0.16 o 6 5 0 17.60 12.69 0.35 o 7 5 0 45.22 50.42 0.67 o 8 5 0 15.20 14.16 0.42 o 9 5 0 17.71 17.58 0.63 o 10 5 0 18.62 14.73 0.56 o 11 5 0 5.47 7.89 0.42 o 12 5 0 3.44 3.78 0.42 o 13 5 0 0.05 0.45 0.34 o 0 6 0 1183.74 1214.71 12.42 o 1 6 0 307.37 294.31 2.16 o 2 6 0 159.69 157.71 1.37 o 3 6 0 72.98 73.65 0.94 o 4 6 0 14.81 9.86 0.65 o 5 6 0 40.32 34.68 0.61 o 6 6 0 93.68 94.12 1.31 o 7 6 0 0.57 0.06 0.24 o 8 6 0 112.32 105.18 1.19 o 9 6 0 13.05 10.69 0.65 o 10 6 0 3.15 1.40 0.28 o 11 6 0 2.28 2.09 0.54 o 12 6 0 84.47 94.31 1.66 o 1 7 0 17.44 17.00 0.49 o 2 7 0 82.28 79.62 0.76 o 3 7 0 2.52 2.31 0.38 o 4 7 0 72.21 63.86 0.97 o 5 7 0 7.23 4.41 0.58 o 6 7 0 87.55 76.41 1.34 o 7 7 0 4.93 7.46 0.49 o 8 7 0 69.49 62.06 1.24 o 9 7 0 14.54 14.97 0.68 o 10 7 0 1.99 2.07 0.47 o 0 8 0 0.18 0.47 0.32 o 1 8 0 1.21 1.52 0.25 o 2 8 0 4.19 4.41 0.68 o 3 8 0 0.27 0.74 0.17 o 4 8 0 11.22 11.85 0.58 o 5 8 0 62.27 60.01 0.96 o 6 8 0 10.02 9.14 0.49 o 7 8 0 0.61 0.32 0.41 o 8 8 0 15.20 13.04 0.62 o 9 8 0 16.75 16.60 0.69 o 1 9 0 0.69 0.65 0.28 o 2 9 0 18.25 21.12 0.51 o 3 9 0 87.27 97.73 1.40 o 4 9 0 0.05 0.64 0.43 o 5 9 0 0.06 0.30 0.27 o 6 9 0 0.04 0.09 0.44 o 0 10 0 3.13 3.79 0.99 o 1 10 0 4.95 6.00 0.66 o 2 10 0 2.60 5.08 1.11 o -14 1 1 3.41 2.40 0.97 o -13 1 1 60.13 57.49 0.98 o -12 1 1 30.65 34.01 0.82 o -11 1 1 1.14 0.99 0.37 o -10 1 1 71.99 76.50 1.01 o -9 1 1 266.67 257.19 2.09 o -8 1 1 75.97 82.29 0.81 o -7 1 1 356.11 345.78 2.52 o -6 1 1 949.86 906.39 6.68 o -5 1 1 251.40 229.38 1.48 o -4 1 1 24.61 21.71 0.24 o -3 1 1 148.39 118.08 1.26 o -2 1 1 760.51 763.65 4.82 o -1 1 1 216.03 227.98 1.87 o 1 1 1 455.77 479.39 3.61 o 2 1 1 5596.33 5479.21 56.60 o 3 1 1 2438.23 2484.92 17.92 o 4 1 1 1272.60 1409.21 9.29 o 5 1 1 737.46 802.17 7.64 o 6 1 1 260.04 298.80 1.84 o 7 1 1 16.71 19.28 0.34 o 8 1 1 87.14 80.17 0.69 o 9 1 1 2.04 5.20 0.29 o 10 1 1 7.17 9.38 0.45 o 11 1 1 75.42 71.06 0.96 o 12 1 1 58.28 54.83 0.97 o 13 1 1 6.36 5.99 0.46 o 14 1 1 35.56 37.98 0.82 o -14 2 1 0.03 0.19 0.38 o -13 2 1 1.08 1.53 0.47 o -12 2 1 0.61 0.94 0.36 o -11 2 1 257.88 256.61 2.19 o -10 2 1 372.02 373.42 3.29 o -9 2 1 198.06 192.36 1.93 o -8 2 1 192.43 179.20 1.48 o -7 2 1 102.03 86.96 0.86 o -6 2 1 7.59 2.87 0.24 o -5 2 1 33.66 35.66 0.43 o -4 2 1 2.40 2.27 0.14 o -3 2 1 11.61 8.36 0.28 o -2 2 1 649.99 657.97 4.76 o -1 2 1 17.32 10.16 0.17 o 0 2 1 13572.23 12141.37 245.00 o 1 2 1 4387.06 4586.34 45.87 o 2 2 1 806.21 786.11 4.68 o 3 2 1 970.69 1040.31 6.53 o 4 2 1 425.34 448.98 7.16 o 5 2 1 44.44 58.23 0.43 o 6 2 1 3.02 6.19 0.27 o 7 2 1 5.36 8.01 0.71 o 8 2 1 20.50 21.62 0.44 o 9 2 1 165.22 149.71 1.30 o 10 2 1 17.16 13.61 0.47 o 11 2 1 165.57 169.06 1.52 o 12 2 1 62.35 65.50 0.99 o 13 2 1 12.26 13.21 0.50 o 14 2 1 14.45 16.83 0.64 o -14 3 1 4.68 3.88 0.56 o -13 3 1 8.72 9.36 0.59 o -12 3 1 0.76 1.08 0.36 o -11 3 1 65.35 71.35 1.04 o -10 3 1 6.07 6.21 0.48 o -9 3 1 74.24 79.83 1.19 o -8 3 1 350.55 351.23 2.79 o -7 3 1 25.60 31.63 0.47 o -6 3 1 234.40 230.60 1.71 o -5 3 1 107.45 86.96 0.69 o -4 3 1 37.34 39.18 0.41 o -3 3 1 28.07 27.64 0.42 o -2 3 1 50.52 45.07 0.53 o -1 3 1 7.51 4.31 0.14 o 0 3 1 2144.80 2279.63 23.05 o 1 3 1 325.61 320.45 2.67 o 2 3 1 789.56 845.84 6.65 o 3 3 1 199.91 209.12 1.32 o 4 3 1 602.49 661.43 7.43 o 5 3 1 181.26 208.03 1.30 o 6 3 1 49.54 43.86 0.48 o 7 3 1 3.44 4.67 0.39 o 8 3 1 1.53 2.11 0.28 o 9 3 1 61.27 58.32 0.85 o 10 3 1 0.46 -0.04 0.25 o 11 3 1 3.15 3.13 0.36 o 12 3 1 45.78 45.82 0.71 o 13 3 1 32.09 29.59 0.71 o 14 3 1 3.17 1.44 0.44 o -13 4 1 4.82 7.37 0.48 o -12 4 1 48.29 48.09 0.85 o -11 4 1 41.81 42.46 0.82 o -10 4 1 23.34 22.03 0.71 o -9 4 1 184.36 182.27 1.75 o -8 4 1 292.17 282.47 2.46 o -7 4 1 59.70 56.51 0.71 o -6 4 1 38.16 34.11 0.52 o -5 4 1 3.35 5.50 0.28 o -4 4 1 211.57 258.88 1.63 o -3 4 1 533.88 520.59 3.35 o -2 4 1 937.23 1039.75 7.70 o -1 4 1 8.77 13.04 0.32 o 0 4 1 62.15 48.45 0.44 o 1 4 1 79.42 85.52 0.70 o 2 4 1 74.00 63.92 0.78 o 3 4 1 47.48 51.55 0.58 o 4 4 1 10.43 13.08 0.26 o 5 4 1 19.57 17.31 0.28 o 6 4 1 0.21 0.19 0.15 o 7 4 1 29.33 24.27 0.43 o 8 4 1 16.45 10.16 0.41 o 9 4 1 209.51 212.56 2.00 o 10 4 1 0.00 0.06 0.23 o 11 4 1 5.61 4.15 0.41 o 12 4 1 1.34 1.10 0.31 o 13 4 1 19.17 24.29 0.72 o -13 5 1 48.24 49.58 1.07 o -12 5 1 0.42 0.79 0.55 o -11 5 1 1.76 1.63 0.43 o -10 5 1 0.03 0.50 0.28 o -9 5 1 67.46 66.55 0.88 o -8 5 1 48.29 45.71 0.79 o -7 5 1 46.47 49.86 0.76 o -6 5 1 7.53 4.46 0.31 o -5 5 1 33.27 34.45 0.40 o -4 5 1 4.70 4.75 0.33 o -3 5 1 7.46 9.75 0.29 o -2 5 1 25.83 27.78 0.50 o -1 5 1 2.48 3.11 0.47 o 0 5 1 0.07 1.34 0.20 o 1 5 1 368.31 354.87 2.42 o 2 5 1 59.59 49.66 0.60 o 3 5 1 2.42 4.33 0.28 o 4 5 1 0.08 0.26 0.18 o 5 5 1 43.18 50.53 0.73 o 6 5 1 15.17 15.04 0.38 o 7 5 1 33.84 44.34 0.54 o 8 5 1 13.66 11.01 0.46 o 9 5 1 11.66 11.51 0.48 o 10 5 1 6.75 7.64 0.62 o 11 5 1 94.99 103.44 1.05 o 12 5 1 9.06 10.13 0.40 o -12 6 1 6.93 8.05 0.62 o -11 6 1 3.73 4.69 0.64 o -10 6 1 18.99 21.97 0.74 o -9 6 1 1.17 0.85 0.27 o -8 6 1 0.46 1.00 0.30 o -7 6 1 4.70 4.88 0.43 o -6 6 1 3.22 2.71 0.29 o -5 6 1 17.14 20.24 0.43 o -4 6 1 3.03 3.74 0.25 o -3 6 1 9.63 14.34 0.63 o -2 6 1 96.42 93.61 1.07 o -1 6 1 61.00 57.21 0.76 o 0 6 1 254.69 254.59 1.84 o 1 6 1 165.70 155.04 1.14 o 2 6 1 34.29 32.20 0.41 o 3 6 1 4.00 3.59 0.27 o 4 6 1 1.24 1.14 0.32 o 5 6 1 56.29 52.11 0.70 o 6 6 1 47.39 42.51 0.73 o 7 6 1 14.74 11.53 0.49 o 8 6 1 9.63 9.91 0.41 o 9 6 1 10.05 12.23 0.57 o 10 6 1 3.91 4.77 0.33 o 11 6 1 4.85 3.94 0.38 o -10 7 1 4.10 4.24 0.40 o -9 7 1 21.62 21.03 0.65 o -8 7 1 3.26 3.28 0.49 o -7 7 1 10.72 8.33 0.52 o -6 7 1 18.93 17.70 0.58 o -5 7 1 51.78 55.22 0.85 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52.37 56.47 0.94 o 1 9 1 17.98 19.55 0.53 o 2 9 1 1.48 0.89 0.32 o 3 9 1 27.03 33.02 1.10 o 4 9 1 36.36 39.49 1.38 o 5 9 1 0.01 0.74 0.56 o 6 9 1 0.27 -0.07 0.30 o -1 10 1 0.04 -0.29 0.53 o 0 10 1 110.79 122.74 1.70 o 1 10 1 0.07 0.22 0.57 o -15 0 2 10.99 8.29 2.42 o -14 0 2 6.73 0.08 0.57 o -13 0 2 44.25 45.62 1.30 o -12 0 2 24.42 26.47 1.11 o -11 0 2 69.35 66.29 1.43 o -10 0 2 244.54 249.35 3.96 o -9 0 2 35.36 31.07 1.01 o -8 0 2 38.13 48.65 0.94 o -7 0 2 490.60 532.04 9.06 o -6 0 2 2332.17 2594.08 54.83 o -5 0 2 1592.68 1596.80 24.32 o -4 0 2 535.70 568.02 6.85 o -3 0 2 223.95 189.03 1.88 o -2 0 2 762.70 789.16 10.17 o -1 0 2 663.74 715.39 6.88 o 1 0 2 145.53 141.77 1.16 o 2 0 2 24.84 24.67 0.38 o 3 0 2 4198.87 4147.60 40.58 o 4 0 2 11104.98 10796.31 132.37 o 5 0 2 237.81 223.20 1.83 o 6 0 2 2849.15 3416.08 49.33 o 7 0 2 264.20 269.24 2.44 o 8 0 2 38.64 44.83 0.71 o 9 0 2 2.07 2.43 0.32 o 10 0 2 90.02 75.93 1.16 o 11 0 2 67.35 59.96 1.09 o 12 0 2 4.30 2.40 0.51 o 13 0 2 1.64 1.60 0.66 o 14 0 2 14.16 12.00 0.70 o -14 1 2 4.48 1.95 1.36 o -13 1 2 29.59 31.24 0.75 o -12 1 2 112.43 108.40 1.26 o -11 1 2 73.33 80.34 1.07 o -10 1 2 886.69 874.22 7.34 o -9 1 2 964.77 956.20 7.80 o -8 1 2 10.11 10.55 0.42 o -7 1 2 625.53 666.12 4.96 o -6 1 2 233.47 240.59 2.20 o -5 1 2 0.01 0.06 0.11 o -4 1 2 243.96 243.98 1.76 o -3 1 2 749.91 747.81 7.02 o -2 1 2 2119.85 2135.85 24.98 o -1 1 2 4752.58 4510.57 44.37 o 0 1 2 336.83 304.25 4.24 o 1 1 2 16338.60 14323.72 361.57 o 2 1 2 11050.21 10190.92 225.97 o 3 1 2 440.49 432.17 4.15 o 4 1 2 712.52 786.70 4.47 o 5 1 2 147.01 152.39 0.89 o 6 1 2 35.24 44.51 0.40 o 7 1 2 113.63 110.25 0.82 o 8 1 2 11.89 13.00 0.34 o 9 1 2 22.74 17.25 0.40 o 10 1 2 4.93 4.05 0.32 o 11 1 2 186.29 173.82 1.49 o 12 1 2 27.83 26.33 0.62 o 13 1 2 2.20 2.40 0.37 o 14 1 2 27.20 28.58 0.70 o -14 2 2 12.92 13.20 0.60 o -13 2 2 0.06 0.03 0.31 o -12 2 2 4.00 3.15 0.48 o -11 2 2 74.43 79.72 1.43 o -10 2 2 74.91 67.15 0.99 o -9 2 2 126.02 113.44 1.35 o -8 2 2 84.56 80.63 0.98 o -7 2 2 3.68 4.36 0.27 o -6 2 2 127.43 110.50 1.00 o -5 2 2 68.54 71.35 0.56 o -4 2 2 290.04 275.54 1.75 o -3 2 2 190.67 165.13 1.04 o -2 2 2 104.73 108.52 1.04 o -1 2 2 26.24 20.95 0.24 o 0 2 2 653.22 607.86 5.27 o 1 2 2 4218.56 4267.05 59.44 o 2 2 2 8844.84 8913.23 103.93 o 3 2 2 450.73 425.57 6.69 o 4 2 2 356.13 395.19 4.39 o 5 2 2 495.11 483.53 3.97 o 6 2 2 161.95 184.51 1.04 o 7 2 2 3.60 2.17 0.23 o 8 2 2 11.81 6.44 0.25 o 9 2 2 8.18 6.81 0.43 o 10 2 2 10.30 7.14 0.37 o 11 2 2 62.41 57.11 0.82 o 12 2 2 16.44 19.14 0.62 o 13 2 2 25.56 22.57 0.61 o 14 2 2 1.53 1.30 0.46 o -14 3 2 53.40 63.43 1.05 o -13 3 2 18.92 21.63 0.71 o -12 3 2 76.22 80.34 1.38 o -11 3 2 0.92 0.92 0.54 o -10 3 2 333.52 339.17 3.20 o -9 3 2 284.41 271.38 2.54 o -8 3 2 12.53 10.64 0.44 o -7 3 2 0.59 1.93 0.35 o -6 3 2 267.71 244.88 1.81 o -5 3 2 809.85 806.84 10.53 o -4 3 2 1401.73 1567.84 13.00 o -3 3 2 1366.49 1484.34 11.17 o -2 3 2 1457.15 1631.51 11.18 o -1 3 2 488.53 424.51 6.22 o 0 3 2 572.88 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