#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181242 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232013.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_2232013_Fobs loop_ _publ_author_name 'Yang, Biao' 'Han, Changri' 'Song, Xiaoping' 'Chen, Guangying' 'Song, Xinming' _publ_section_title ; 1-(3,4-Dimethoxyphenyl)propan-1-one ; _journal_coeditor_code NR2005 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2568 _journal_volume 67 _journal_year 2011 _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 102.427 _cell_angle_gamma 90.000 _cell_length_a 8.9308 _cell_length_b 13.8582 _cell_length_c 8.5692 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file nr2005Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100511d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.78 _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 2360.58 2254.97 23.32 o 2 0 0 3591.27 3487.74 29.39 o 3 0 0 629.58 611.25 5.91 o 4 0 0 8.27 4.95 1.16 o 5 0 0 49.62 53.77 1.43 o 6 0 0 112.44 118.73 2.29 o 7 0 0 142.02 142.41 3.75 o 8 0 0 4.35 5.42 1.51 o 9 0 0 20.71 25.59 3.90 o 10 0 0 4.42 4.33 3.10 o 1 1 0 0.10 -0.17 0.11 o 2 1 0 9.02 11.61 0.53 o 3 1 0 2223.23 2159.42 14.50 o 4 1 0 1010.71 1053.92 7.06 o 5 1 0 729.43 742.45 5.35 o 6 1 0 6.48 5.06 0.66 o 7 1 0 0.00 -0.87 0.73 o 8 1 0 17.85 16.10 1.36 o 9 1 0 32.39 38.55 2.85 o 10 1 0 21.30 29.94 3.11 o 0 2 0 3725.52 3622.97 57.22 o 1 2 0 138.71 120.76 1.47 o 2 2 0 428.01 441.16 3.39 o 3 2 0 917.03 881.64 9.55 o 4 2 0 4.77 7.52 0.54 o 5 2 0 213.20 215.53 2.33 o 6 2 0 126.46 131.38 2.36 o 7 2 0 27.21 29.35 1.21 o 8 2 0 19.36 21.66 1.54 o 9 2 0 110.42 113.79 4.22 o 10 2 0 7.14 10.69 2.44 o 1 3 0 3354.69 3267.21 69.02 o 2 3 0 1616.69 1600.81 10.90 o 3 3 0 241.39 261.02 2.41 o 4 3 0 303.59 308.37 3.35 o 5 3 0 23.80 21.74 0.91 o 6 3 0 66.54 72.14 1.70 o 7 3 0 59.84 57.75 1.53 o 8 3 0 132.61 140.11 2.89 o 9 3 0 51.08 46.02 2.94 o 10 3 0 7.18 3.48 2.82 o 0 4 0 150.49 132.61 3.15 o 1 4 0 64.99 65.84 1.19 o 2 4 0 734.89 773.97 6.41 o 3 4 0 372.30 389.70 4.88 o 4 4 0 500.47 514.62 4.33 o 5 4 0 38.93 35.25 1.20 o 6 4 0 72.91 70.98 1.74 o 7 4 0 1.96 -0.59 0.71 o 8 4 0 44.32 41.51 1.82 o 9 4 0 141.99 137.28 6.40 o 10 4 0 0.11 -1.22 2.54 o 1 5 0 669.83 707.96 6.95 o 2 5 0 186.20 208.35 2.75 o 3 5 0 0.73 0.42 0.38 o 4 5 0 646.90 676.68 8.97 o 5 5 0 26.17 30.65 3.08 o 6 5 0 46.60 43.14 1.45 o 7 5 0 20.49 20.96 1.41 o 8 5 0 7.47 3.00 1.86 o 9 5 0 1.54 2.57 1.82 o 0 6 0 339.80 341.50 4.80 o 1 6 0 12.32 12.33 0.89 o 2 6 0 294.04 381.38 4.45 o 3 6 0 289.63 304.73 3.36 o 4 6 0 24.41 21.83 0.92 o 5 6 0 61.99 58.27 1.55 o 6 6 0 20.83 21.07 1.23 o 7 6 0 39.11 33.44 1.52 o 8 6 0 3.62 1.58 1.14 o 9 6 0 24.75 17.15 2.33 o 1 7 0 0.67 1.36 0.58 o 2 7 0 251.46 281.01 3.71 o 3 7 0 70.96 69.82 2.35 o 4 7 0 10.11 13.65 1.82 o 5 7 0 36.85 40.05 1.61 o 6 7 0 24.32 23.61 1.52 o 7 7 0 17.45 22.02 1.71 o 8 7 0 21.56 25.60 2.36 o 9 7 0 0.20 -1.85 1.59 o 0 8 0 341.86 359.88 8.19 o 1 8 0 103.01 98.66 3.67 o 2 8 0 4.48 2.25 0.62 o 3 8 0 6.58 5.83 0.91 o 4 8 0 50.82 53.69 2.23 o 5 8 0 252.21 249.44 5.11 o 6 8 0 16.09 17.39 1.53 o 7 8 0 105.51 107.47 5.03 o 8 8 0 8.02 6.70 1.44 o 9 8 0 0.83 -1.57 1.71 o 1 9 0 6.67 7.61 0.71 o 2 9 0 283.40 285.07 8.00 o 3 9 0 24.27 20.93 1.26 o 4 9 0 2.89 2.63 1.15 o 5 9 0 86.73 85.79 3.04 o 6 9 0 23.78 26.64 2.16 o 7 9 0 0.44 0.10 1.31 o 8 9 0 6.07 4.21 1.57 o 0 10 0 191.26 212.29 4.14 o 1 10 0 12.07 14.04 0.97 o 2 10 0 9.91 8.23 1.04 o 3 10 0 28.47 31.88 1.60 o 4 10 0 34.95 31.46 5.01 o 5 10 0 310.97 315.52 7.53 o 6 10 0 75.46 76.27 3.12 o 7 10 0 8.50 8.16 2.21 o 8 10 0 0.16 1.00 1.51 o 1 11 0 131.59 124.87 3.40 o 2 11 0 55.65 49.24 1.86 o 3 11 0 50.55 56.73 2.54 o 4 11 0 9.75 5.37 1.42 o 5 11 0 55.67 46.08 2.56 o 6 11 0 11.82 10.80 1.94 o 7 11 0 0.97 1.35 1.58 o 0 12 0 15.74 20.71 1.83 o 1 12 0 16.63 13.77 1.13 o 2 12 0 1.85 -0.10 0.79 o 3 12 0 190.85 193.20 7.36 o 4 12 0 120.27 118.36 3.77 o 5 12 0 0.17 1.13 1.26 o 6 12 0 1.72 -0.73 1.40 o 7 12 0 3.24 5.98 1.76 o 1 13 0 84.03 76.77 2.03 o 2 13 0 47.33 45.96 2.03 o 3 13 0 63.07 63.16 2.86 o 4 13 0 16.64 18.74 2.11 o 5 13 0 1.28 0.35 1.43 o 6 13 0 23.78 25.84 2.63 o 0 14 0 0.70 -0.78 1.13 o 1 14 0 34.10 34.97 1.90 o 2 14 0 14.87 8.14 2.30 o 3 14 0 5.96 4.46 1.45 o 4 14 0 5.74 3.57 1.53 o 5 14 0 1.78 4.03 1.70 o 1 15 0 15.57 17.62 1.73 o 2 15 0 11.35 10.81 1.96 o 3 15 0 5.82 4.70 1.93 o 4 15 0 0.57 0.49 1.41 o 0 16 0 7.36 7.34 2.68 o 1 16 0 0.05 0.24 1.43 o 2 16 0 3.63 6.72 1.81 o -10 1 1 0.36 -0.23 1.83 o -9 1 1 1.07 0.66 1.68 o -8 1 1 231.40 234.70 5.59 o -7 1 1 252.22 262.68 3.12 o -6 1 1 193.63 199.79 2.19 o -5 1 1 91.58 105.31 1.41 o -4 1 1 88.63 109.18 1.35 o -3 1 1 404.24 410.62 3.86 o -2 1 1 158.98 159.18 1.53 o -1 1 1 299.65 280.78 2.96 o 0 1 1 1704.70 1645.69 19.79 o 1 1 1 676.96 673.35 7.83 o 2 1 1 945.20 899.96 7.06 o 3 1 1 148.25 140.14 1.47 o 4 1 1 25.06 20.03 0.58 o 5 1 1 51.77 54.93 0.99 o 6 1 1 3.98 2.54 0.62 o 7 1 1 50.35 51.72 1.76 o 8 1 1 95.60 102.19 2.55 o 9 1 1 55.55 57.10 2.23 o 10 1 1 0.03 -2.07 2.26 o -10 2 1 1.87 -0.79 1.90 o -9 2 1 10.91 10.44 2.14 o -8 2 1 304.67 315.94 8.47 o -7 2 1 0.19 -0.01 0.63 o -6 2 1 85.96 80.55 1.35 o -5 2 1 3.02 0.76 0.40 o -4 2 1 243.75 279.86 2.72 o -3 2 1 0.14 1.44 0.68 o -2 2 1 734.85 644.24 6.60 o -1 2 1 34.88 44.23 4.80 o 0 2 1 6030.05 5504.79 77.23 o 1 2 1 4819.99 5004.49 37.12 o 2 2 1 76.77 61.32 1.04 o 3 2 1 337.38 334.36 3.29 o 4 2 1 8.79 9.72 0.73 o 5 2 1 89.85 91.16 1.74 o 6 2 1 5.28 5.59 0.73 o 7 2 1 31.48 31.36 1.52 o 8 2 1 3.61 3.58 1.15 o 9 2 1 98.71 110.47 3.34 o 10 2 1 4.98 5.36 3.34 o -10 3 1 8.89 7.66 2.38 o -9 3 1 130.97 141.56 7.65 o -8 3 1 2.28 1.78 1.20 o -7 3 1 35.76 34.66 1.53 o -6 3 1 90.18 91.12 4.17 o -5 3 1 86.14 77.33 1.37 o -4 3 1 2222.90 2392.00 16.33 o -3 3 1 121.46 127.15 1.54 o -2 3 1 143.19 140.55 3.39 o -1 3 1 280.83 276.74 3.69 o 0 3 1 302.09 285.01 3.59 o 1 3 1 192.08 206.51 2.40 o 2 3 1 159.13 155.98 1.70 o 3 3 1 75.05 79.38 1.83 o 4 3 1 3.38 6.46 0.63 o 5 3 1 532.73 554.61 5.46 o 6 3 1 72.90 74.98 1.76 o 7 3 1 14.21 13.31 1.21 o 8 3 1 16.38 15.48 1.63 o 9 3 1 5.75 6.39 1.58 o -10 4 1 0.05 -2.36 1.73 o -9 4 1 0.79 0.57 1.64 o -8 4 1 0.95 0.58 0.90 o -7 4 1 0.02 -0.97 0.65 o -6 4 1 82.46 75.53 1.76 o -5 4 1 0.46 -0.46 0.39 o -4 4 1 835.37 867.42 8.51 o -3 4 1 479.29 482.63 4.59 o -2 4 1 0.84 0.94 0.96 o -1 4 1 53.35 55.77 1.35 o 0 4 1 264.74 279.13 3.46 o 1 4 1 856.04 863.15 13.15 o 2 4 1 122.05 115.35 1.52 o 3 4 1 9.39 11.21 0.76 o 4 4 1 116.81 110.46 2.29 o 5 4 1 216.12 217.37 4.10 o 6 4 1 7.13 8.16 0.89 o 7 4 1 1.82 2.40 0.84 o 8 4 1 2.81 2.05 1.51 o 9 4 1 5.30 7.61 2.73 o -10 5 1 18.43 19.75 3.76 o -9 5 1 41.45 42.67 3.01 o -8 5 1 0.75 0.46 0.94 o -7 5 1 1.31 -0.24 0.73 o -6 5 1 7.47 6.71 0.87 o -5 5 1 4.95 3.92 0.56 o -4 5 1 200.54 224.16 2.53 o -3 5 1 514.19 561.18 8.99 o -2 5 1 288.09 285.78 3.52 o -1 5 1 257.84 264.15 3.17 o 0 5 1 46.46 40.98 0.96 o 1 5 1 181.13 162.70 3.21 o 2 5 1 46.75 41.96 0.96 o 3 5 1 265.16 262.37 3.15 o 4 5 1 40.53 39.63 1.19 o 5 5 1 103.98 101.39 1.97 o 6 5 1 4.62 5.53 0.85 o 7 5 1 4.57 5.57 1.11 o 8 5 1 5.01 2.68 2.12 o 9 5 1 0.25 1.79 1.78 o -9 6 1 9.57 10.63 3.01 o -8 6 1 0.05 -1.23 0.82 o -7 6 1 2.12 -0.26 0.76 o -6 6 1 2.26 1.50 0.72 o -5 6 1 2.16 3.21 0.77 o -4 6 1 35.92 47.77 2.64 o -3 6 1 25.79 27.30 1.13 o -2 6 1 115.70 106.20 1.95 o -1 6 1 159.43 162.04 3.34 o 0 6 1 397.75 431.45 5.32 o 1 6 1 523.17 568.77 12.33 o 2 6 1 132.14 137.17 1.95 o 3 6 1 3.14 2.52 0.65 o 4 6 1 27.96 25.39 1.28 o 5 6 1 3.21 5.01 0.76 o 6 6 1 3.50 2.57 0.91 o 7 6 1 10.51 9.40 1.33 o 8 6 1 0.84 0.80 1.43 o 9 6 1 0.50 -1.56 1.59 o -9 7 1 0.46 -0.86 1.39 o -8 7 1 0.27 -0.79 1.05 o -7 7 1 11.94 12.25 1.22 o -6 7 1 105.41 108.61 3.27 o -5 7 1 23.41 24.08 1.88 o -4 7 1 145.34 148.33 2.69 o -3 7 1 30.86 39.12 1.36 o -2 7 1 318.92 329.46 4.18 o -1 7 1 655.23 753.67 9.32 o 0 7 1 1626.73 1933.26 15.11 o 1 7 1 978.61 1169.33 12.89 o 2 7 1 464.09 534.10 5.96 o 3 7 1 130.92 133.22 2.38 o 4 7 1 32.40 33.79 1.49 o 5 7 1 130.08 133.85 2.90 o 6 7 1 28.27 29.12 1.71 o 7 7 1 40.69 38.15 2.56 o 8 7 1 4.00 2.36 1.63 o 9 7 1 0.00 -2.77 1.88 o -9 8 1 12.60 15.86 2.20 o -8 8 1 17.78 23.48 2.30 o -7 8 1 0.00 -1.77 1.18 o -6 8 1 127.62 126.61 6.40 o -5 8 1 560.82 554.13 9.80 o -4 8 1 3.56 1.74 0.75 o -3 8 1 249.10 245.01 4.81 o -2 8 1 43.18 43.18 1.40 o -1 8 1 390.96 466.43 5.45 o 0 8 1 118.41 136.20 2.07 o 1 8 1 75.71 84.90 1.70 o 2 8 1 285.79 296.77 7.05 o 3 8 1 45.18 43.56 1.80 o 4 8 1 111.91 111.23 2.61 o 5 8 1 0.00 -0.47 0.86 o 6 8 1 176.05 183.95 3.73 o 7 8 1 78.77 82.16 2.70 o 8 8 1 0.13 -1.09 1.26 o -8 9 1 30.16 29.95 2.67 o -7 9 1 43.18 38.59 4.68 o -6 9 1 217.68 223.09 5.12 o -5 9 1 102.88 105.29 3.32 o -4 9 1 16.30 15.31 1.29 o -3 9 1 3.56 3.36 0.81 o -2 9 1 55.88 41.85 1.52 o -1 9 1 97.60 93.42 2.37 o 0 9 1 5.20 3.44 0.59 o 1 9 1 1.15 0.28 0.52 o 2 9 1 132.48 133.40 4.83 o 3 9 1 76.22 64.03 3.48 o 4 9 1 4.66 2.66 1.16 o 5 9 1 14.65 15.66 1.72 o 6 9 1 16.43 18.63 1.68 o 7 9 1 108.15 120.44 3.29 o 8 9 1 4.49 7.89 1.58 o -8 10 1 12.78 8.42 1.90 o -7 10 1 37.80 31.91 2.63 o -6 10 1 44.93 41.05 4.66 o -5 10 1 4.15 7.81 1.56 o -4 10 1 2.40 0.31 1.24 o -3 10 1 704.16 697.03 10.58 o -2 10 1 396.47 398.53 5.32 o -1 10 1 94.83 109.77 2.08 o 0 10 1 33.66 37.91 1.88 o 1 10 1 68.12 66.89 1.62 o 2 10 1 41.74 45.80 2.00 o 3 10 1 201.93 204.73 4.64 o 4 10 1 426.03 422.93 14.27 o 5 10 1 0.26 -0.69 1.29 o 6 10 1 2.46 3.91 1.58 o 7 10 1 11.26 12.37 1.69 o -7 11 1 0.05 1.04 1.69 o -6 11 1 4.12 3.12 1.54 o -5 11 1 3.55 2.95 2.26 o -4 11 1 3.96 5.11 1.48 o -3 11 1 77.44 78.93 3.41 o -2 11 1 399.58 409.59 5.59 o -1 11 1 2.07 0.35 0.75 o 0 11 1 118.51 111.59 2.91 o 1 11 1 116.48 111.70 2.17 o 2 11 1 8.97 6.65 1.53 o 3 11 1 310.66 318.59 10.38 o 4 11 1 73.33 74.48 3.07 o 5 11 1 0.01 -0.60 1.34 o 6 11 1 1.46 2.10 1.56 o 7 11 1 1.37 2.13 1.72 o -7 12 1 2.46 2.89 1.69 o -6 12 1 0.01 0.05 1.47 o -5 12 1 5.34 3.74 1.48 o -4 12 1 3.74 4.87 2.30 o -3 12 1 83.55 80.71 2.51 o -2 12 1 316.06 309.85 5.58 o -1 12 1 46.19 39.38 1.77 o 0 12 1 0.01 -1.02 0.68 o 1 12 1 1.96 -0.28 0.89 o 2 12 1 9.51 7.96 1.70 o 3 12 1 252.97 243.31 14.82 o 4 12 1 92.31 89.42 3.49 o 5 12 1 2.17 3.18 1.54 o 6 12 1 4.25 6.33 1.81 o -6 13 1 1.22 0.43 1.86 o -5 13 1 9.74 11.22 1.95 o -4 13 1 8.41 6.75 1.61 o -3 13 1 0.11 1.11 1.28 o -2 13 1 1.74 0.33 0.88 o -1 13 1 4.99 4.82 0.95 o 0 13 1 4.35 3.18 1.13 o 1 13 1 0.38 -0.79 0.99 o 2 13 1 0.64 -0.85 1.20 o 3 13 1 0.79 -0.62 1.28 o 4 13 1 0.61 1.99 1.45 o 5 13 1 0.52 -0.65 1.35 o 6 13 1 5.04 4.75 2.49 o -5 14 1 12.02 14.75 2.14 o -4 14 1 1.17 -0.03 1.28 o -3 14 1 2.63 2.71 1.86 o -2 14 1 0.72 0.72 0.88 o -1 14 1 6.16 8.48 1.36 o 0 14 1 11.61 13.00 2.46 o 1 14 1 11.45 12.33 1.50 o 2 14 1 2.58 4.90 1.52 o 3 14 1 0.84 -1.47 1.25 o 4 14 1 3.40 3.15 1.70 o 5 14 1 0.10 1.53 1.63 o -4 15 1 1.79 0.51 1.58 o -3 15 1 5.06 3.80 1.55 o -2 15 1 0.33 -1.08 1.32 o -1 15 1 3.44 2.91 1.26 o 0 15 1 2.51 0.65 1.17 o 1 15 1 0.25 -1.28 1.35 o 2 15 1 3.20 1.84 1.39 o 3 15 1 0.03 -0.08 1.54 o -2 16 1 0.66 -0.75 2.16 o -1 16 1 19.81 20.60 2.33 o 0 16 1 5.19 4.49 1.39 o 1 16 1 5.54 5.74 1.75 o 2 16 1 19.56 21.20 2.48 o -10 0 2 14.95 12.23 3.29 o -9 0 2 9.94 6.26 2.73 o -8 0 2 95.77 105.19 5.50 o -7 0 2 22.16 21.11 1.77 o -6 0 2 166.15 145.97 2.57 o -5 0 2 435.92 438.40 4.97 o -4 0 2 232.87 264.89 3.21 o -3 0 2 100.01 101.32 1.84 o -2 0 2 2010.53 1919.81 21.02 o -1 0 2 6128.90 5701.30 59.36 o 0 0 2 1266.14 1310.53 21.10 o 1 0 2 61395.17 63902.21 661.71 o 2 0 2 2206.45 2225.26 19.23 o 3 0 2 223.59 213.76 2.81 o 4 0 2 39.06 40.68 1.23 o 5 0 2 12.24 11.42 1.10 o 6 0 2 21.46 19.59 1.95 o 7 0 2 22.27 19.01 2.02 o 8 0 2 30.58 36.34 2.46 o 9 0 2 0.00 1.88 2.54 o -10 1 2 0.52 -1.47 1.76 o -9 1 2 20.09 20.23 2.43 o -8 1 2 141.63 145.14 4.46 o -7 1 2 59.68 53.36 1.63 o -6 1 2 0.01 -0.04 0.40 o -5 1 2 149.11 133.32 1.59 o -4 1 2 1618.70 1668.99 14.85 o -3 1 2 2122.06 2184.51 15.05 o -2 1 2 1396.23 1347.95 21.82 o -1 1 2 141.65 157.41 1.70 o 0 1 2 68.23 69.64 1.25 o 1 1 2 470.14 473.95 3.66 o 2 1 2 110.21 89.66 1.16 o 3 1 2 1.75 2.38 0.39 o 4 1 2 495.08 502.37 3.89 o 5 1 2 90.74 78.94 1.51 o 6 1 2 131.44 129.63 2.48 o 7 1 2 2.25 1.80 0.94 o 8 1 2 0.08 -0.07 1.21 o 9 1 2 3.56 4.04 1.58 o -10 2 2 2.84 2.08 1.89 o -9 2 2 4.17 4.29 2.12 o -8 2 2 300.22 328.21 8.16 o -7 2 2 157.82 158.36 2.87 o -6 2 2 112.07 109.19 1.57 o -5 2 2 51.08 56.77 1.05 o -4 2 2 381.26 392.62 3.56 o -3 2 2 44.01 52.31 1.18 o -2 2 2 738.46 687.94 5.99 o -1 2 2 383.59 376.42 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