#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216956.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_2216956_Fobs loop_ _publ_author_name 'Brito, Iv\'an' 'B\'orquez, Jorge' 'Loyola, Luis Alberto' 'L\'opez-Rodr\'iguez, Mat\'ias' _publ_section_title ; 5-Hydroxy-7-methoxy-4H-chromen-4-one ; _journal_coeditor_code BT2661 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o285 _journal_volume 64 _journal_year 2008 _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 95.094 _cell_angle_gamma 90.000 _cell_length_a 9.7551 _cell_length_b 11.7512 _cell_length_c 7.5211 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file bt2661Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Loyola LA-7' _shelx_refln_list_code 4 _shelx_f_calc_maximum 38.29 _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 3 0 0 359.42 363.81 7.99 o 6 0 0 3.62 3.21 0.26 o 7 0 0 0.94 0.68 0.27 o 8 0 0 4.72 4.25 0.56 o 9 0 0 3.97 5.43 0.54 o 10 0 0 11.17 9.39 0.81 o 11 0 0 5.06 5.68 0.69 o 3 1 0 607.02 599.12 9.25 o 4 1 0 260.30 264.22 4.15 o 6 1 0 117.29 142.43 2.32 o 7 1 0 100.97 91.73 1.52 o 8 1 0 0.06 0.19 0.21 o 9 1 0 11.77 10.33 0.54 o 10 1 0 137.14 133.03 5.01 o 11 1 0 0.09 -0.27 0.35 o 2 2 0 1466.39 1283.37 22.69 o 3 2 0 553.11 537.06 8.28 o 4 2 0 61.76 73.21 1.22 o 5 2 0 264.49 286.42 4.58 o 6 2 0 2.30 1.52 0.14 o 7 2 0 83.36 90.61 1.51 o 8 2 0 307.82 299.09 8.74 o 9 2 0 6.64 5.45 0.43 o 10 2 0 30.34 25.10 0.90 o 11 2 0 1.55 1.68 0.41 o 2 3 0 834.62 759.77 11.68 o 3 3 0 253.03 216.69 3.46 o 4 3 0 9.47 10.04 0.24 o 5 3 0 20.63 19.67 0.41 o 6 3 0 56.97 55.78 0.95 o 7 3 0 74.11 64.57 1.19 o 8 3 0 11.39 13.54 0.70 o 9 3 0 111.96 113.32 3.48 o 10 3 0 74.03 64.36 2.50 o 11 3 0 1.16 1.10 0.32 o 0 4 0 211.81 179.91 3.29 o 1 4 0 395.49 374.11 5.83 o 2 4 0 1236.06 1267.32 22.54 o 3 4 0 796.57 872.02 15.68 o 4 4 0 331.89 378.27 5.96 o 5 4 0 2.77 3.87 0.17 o 6 4 0 0.82 0.73 0.16 o 7 4 0 0.69 0.29 0.29 o 8 4 0 371.99 372.63 10.75 o 9 4 0 8.04 8.19 0.60 o 10 4 0 1.21 0.37 0.43 o 11 4 0 0.16 -0.35 0.35 o 1 5 0 1140.61 1103.71 16.97 o 2 5 0 473.20 495.07 7.61 o 3 5 0 867.09 975.03 21.53 o 4 5 0 134.97 131.03 2.10 o 5 5 0 17.29 14.69 0.35 o 6 5 0 20.75 18.67 0.44 o 7 5 0 298.84 324.33 9.47 o 8 5 0 4.14 5.10 0.44 o 9 5 0 9.76 9.62 0.57 o 10 5 0 0.21 -0.31 0.31 o 0 6 0 45.79 43.23 0.84 o 1 6 0 243.83 277.50 3.91 o 2 6 0 274.77 284.18 4.05 o 3 6 0 301.47 366.54 5.87 o 4 6 0 70.67 86.10 1.42 o 5 6 0 38.55 32.31 0.61 o 6 6 0 369.12 362.16 10.50 o 7 6 0 48.21 48.41 1.60 o 8 6 0 47.35 45.03 1.51 o 9 6 0 0.27 0.71 0.36 o 10 6 0 21.98 22.51 1.31 o 1 7 0 94.00 88.15 1.29 o 2 7 0 33.09 23.56 0.47 o 3 7 0 264.86 247.08 3.53 o 4 7 0 9.52 9.37 0.28 o 5 7 0 37.51 39.94 1.07 o 6 7 0 1.73 1.95 0.13 o 7 7 0 369.16 368.50 10.69 o 8 7 0 17.24 16.48 0.83 o 9 7 0 7.41 7.85 0.59 o 10 7 0 0.00 0.70 0.49 o 0 8 0 263.54 283.66 5.16 o 1 8 0 25.65 23.39 0.37 o 2 8 0 1.49 0.54 0.14 o 3 8 0 78.78 69.97 1.07 o 4 8 0 30.75 34.76 1.14 o 5 8 0 13.61 14.24 0.64 o 6 8 0 208.64 201.26 6.09 o 7 8 0 29.60 24.19 0.90 o 8 8 0 4.19 5.42 0.49 o 9 8 0 5.27 3.09 0.48 o 1 9 0 658.23 662.19 20.37 o 2 9 0 29.64 33.21 1.09 o 3 9 0 79.69 73.87 2.28 o 4 9 0 0.00 0.42 0.12 o 5 9 0 17.25 15.40 0.66 o 6 9 0 10.05 9.03 0.48 o 7 9 0 17.41 18.60 0.88 o 8 9 0 3.72 5.91 0.61 o 0 10 0 165.63 168.05 4.96 o 1 10 0 0.16 0.43 0.06 o 3 10 0 0.16 -0.19 0.37 o 4 10 0 24.40 21.29 0.80 o 5 10 0 18.86 16.05 0.68 o 6 10 0 6.33 5.70 0.43 o 7 10 0 24.45 20.26 0.99 o 8 10 0 1.12 0.63 0.50 o 1 11 0 40.49 48.34 1.10 o 2 11 0 44.78 42.73 1.17 o 3 11 0 75.26 70.31 2.27 o 4 11 0 26.42 21.29 0.99 o 5 11 0 2.19 1.59 0.39 o 6 11 0 13.13 15.16 0.82 o 7 11 0 0.38 2.15 0.46 o 0 12 0 106.81 113.59 6.10 o 1 12 0 0.00 -0.01 0.29 o 2 12 0 2.48 4.38 0.22 o 3 12 0 9.11 6.90 0.36 o 4 12 0 13.31 14.61 0.84 o 5 12 0 1.16 1.73 0.42 o 6 12 0 0.00 -0.26 0.31 o 1 13 0 3.50 2.46 0.44 o 2 13 0 5.31 6.03 0.60 o 3 13 0 9.95 13.50 0.90 o 4 13 0 11.85 14.65 0.96 o 0 14 0 77.49 88.15 6.52 o 1 14 0 1.21 1.89 0.41 o -11 1 1 4.83 5.14 0.46 o -10 1 1 119.53 111.59 4.21 o -9 1 1 7.23 8.44 0.47 o -8 1 1 1.02 1.42 0.25 o -7 1 1 105.19 105.15 1.73 o -6 1 1 213.15 235.89 3.84 o -5 1 1 885.21 992.65 17.70 o -4 1 1 1147.72 1146.71 36.14 o -3 1 1 283.62 291.80 4.62 o -2 1 1 18.48 17.56 0.30 o 0 1 1 29.99 20.61 0.25 o 1 1 1 58.65 49.23 1.61 o 2 1 1 260.63 239.19 3.79 o 3 1 1 97.53 100.29 1.59 o 4 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1 85.46 73.52 1.23 o -1 3 1 176.57 181.97 2.20 o 0 3 1 28.06 34.07 0.36 o 1 3 1 315.84 290.41 3.74 o 2 3 1 140.76 144.64 2.40 o 3 3 1 194.94 195.01 3.07 o 4 3 1 701.62 697.21 10.79 o 5 3 1 21.92 21.57 0.43 o 6 3 1 41.56 43.63 0.78 o 7 3 1 149.83 151.72 3.40 o 8 3 1 441.37 463.44 13.41 o 9 3 1 4.30 5.26 0.43 o 10 3 1 3.59 4.72 0.48 o 11 3 1 2.47 2.14 0.46 o -11 4 1 2.10 1.73 0.39 o -10 4 1 0.75 1.17 0.36 o -9 4 1 50.77 48.31 1.60 o -8 4 1 125.86 127.84 3.81 o -7 4 1 319.93 327.65 9.61 o -6 4 1 462.31 471.94 7.32 o -5 4 1 163.37 191.95 3.25 o -4 4 1 0.42 0.25 0.08 o -2 4 1 14.70 11.24 0.27 o -1 4 1 468.48 493.83 5.79 o 0 4 1 345.14 346.39 3.61 o 1 4 1 99.33 100.39 1.33 o 2 4 1 835.65 835.61 11.51 o 3 4 1 0.46 0.55 0.13 o 4 4 1 99.68 116.33 1.87 o 5 4 1 4.92 5.48 0.20 o 6 4 1 1.43 2.05 0.18 o 7 4 1 0.12 0.38 0.36 o 8 4 1 60.40 64.94 2.02 o 10 4 1 6.31 5.91 0.46 o -10 5 1 3.05 4.18 0.44 o -9 5 1 0.75 0.27 0.28 o -8 5 1 182.36 181.90 5.44 o -7 5 1 215.09 227.72 5.47 o -6 5 1 532.22 561.84 10.17 o -5 5 1 264.49 278.10 3.92 o -4 5 1 36.32 40.91 0.62 o -3 5 1 77.47 95.89 1.55 o -2 5 1 401.78 439.36 5.67 o -1 5 1 604.14 580.39 7.38 o 0 5 1 53.87 53.26 0.63 o 1 5 1 0.65 0.74 0.07 o 2 5 1 425.61 458.07 6.45 o 3 5 1 10.16 10.20 0.23 o 4 5 1 784.61 759.77 23.37 o 5 5 1 194.12 205.27 3.37 o 6 5 1 20.82 22.00 0.58 o 7 5 1 48.20 47.81 1.55 o 8 5 1 2.72 3.45 0.49 o 9 5 1 0.89 0.54 0.38 o 10 5 1 1.10 1.12 0.38 o -10 6 1 13.36 17.30 1.08 o -9 6 1 16.80 15.87 0.79 o -8 6 1 21.30 19.49 0.61 o -7 6 1 290.42 298.12 7.05 o -6 6 1 1.56 1.53 0.16 o -5 6 1 228.05 226.72 3.23 o -4 6 1 174.96 179.36 2.80 o -3 6 1 146.22 143.35 2.32 o -2 6 1 26.94 24.44 0.38 o -1 6 1 591.47 624.25 8.68 o 0 6 1 0.32 0.64 0.05 o 1 6 1 37.87 36.84 0.59 o 2 6 1 834.22 863.90 11.86 o 3 6 1 234.04 243.00 3.42 o 4 6 1 102.08 112.50 1.68 o 5 6 1 146.76 142.62 2.32 o 6 6 1 4.72 2.39 0.40 o 8 6 1 85.50 83.65 2.62 o 9 6 1 1.15 0.77 0.39 o 10 6 1 5.12 6.20 0.64 o -10 7 1 2.14 1.89 0.41 o -9 7 1 24.41 29.36 1.27 o -8 7 1 0.23 0.88 0.34 o -7 7 1 48.58 48.66 1.25 o -5 7 1 0.19 0.66 0.29 o -4 7 1 111.21 107.89 1.80 o -3 7 1 41.86 42.83 0.64 o -2 7 1 258.68 265.39 3.49 o -1 7 1 162.88 177.65 2.52 o 0 7 1 2.78 3.50 0.08 o 1 7 1 0.09 1.33 0.09 o 2 7 1 0.40 0.01 0.15 o 3 7 1 28.22 27.83 0.43 o 4 7 1 0.45 0.38 0.08 o 5 7 1 1.50 1.78 0.15 o 6 7 1 66.87 66.76 2.04 o 7 7 1 95.14 98.05 3.03 o 8 7 1 29.39 24.66 1.12 o 9 7 1 1.07 2.02 0.36 o -9 8 1 7.07 7.56 0.62 o -8 8 1 15.56 16.11 0.82 o -7 8 1 31.90 32.36 1.22 o -6 8 1 242.62 227.19 6.77 o -5 8 1 4.58 3.28 0.31 o -4 8 1 9.30 9.23 0.28 o -3 8 1 1.97 2.92 0.14 o -2 8 1 44.96 39.58 0.67 o -1 8 1 396.27 381.36 5.39 o 0 8 1 22.30 20.54 0.30 o 1 8 1 28.39 27.56 0.43 o 2 8 1 0.14 0.09 0.14 o 3 8 1 0.76 0.76 0.24 o 4 8 1 8.06 6.74 0.41 o 5 8 1 1.04 1.19 0.10 o 6 8 1 102.46 102.71 2.54 o 7 8 1 1.94 1.53 0.18 o 8 8 1 2.14 2.95 0.41 o 9 8 1 10.73 10.25 0.80 o -9 9 1 3.89 4.16 0.48 o -8 9 1 5.47 4.78 0.48 o -7 9 1 36.87 31.27 1.34 o -6 9 1 63.69 59.07 1.96 o -5 9 1 80.56 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0.29 o 4 11 1 64.64 57.78 2.25 o 5 11 1 20.77 16.92 0.84 o 6 11 1 0.21 0.73 0.33 o 7 11 1 0.04 0.46 0.36 o -6 12 1 0.07 0.15 0.40 o -5 12 1 0.66 1.70 0.33 o -4 12 1 2.29 1.70 0.43 o -3 12 1 50.91 51.37 2.09 o -2 12 1 0.02 0.33 0.22 o -1 12 1 13.09 11.95 0.72 o 0 12 1 3.56 4.27 0.51 o 1 12 1 0.40 0.76 0.32 o 2 12 1 5.25 5.22 0.30 o 3 12 1 26.19 25.77 1.11 o 4 12 1 12.57 10.68 0.65 o 5 12 1 0.15 0.37 0.34 o -4 13 1 12.07 13.97 0.95 o -3 13 1 10.32 11.39 0.78 o -2 13 1 6.83 5.68 0.45 o -1 13 1 0.80 1.80 0.38 o 0 13 1 7.66 10.01 0.65 o 1 13 1 15.75 16.50 0.81 o 2 13 1 0.07 0.45 0.37 o 3 13 1 0.03 -0.01 0.46 o 4 13 1 1.69 2.69 0.54 o 0 14 1 41.26 51.41 2.78 o -11 0 2 12.90 13.69 1.04 o -10 0 2 5.13 6.42 0.65 o -9 0 2 207.10 195.72 8.14 o -8 0 2 79.04 70.61 3.05 o -7 0 2 0.98 1.08 0.23 o -6 0 2 374.72 380.76 8.57 o -5 0 2 363.18 443.54 6.88 o -3 0 2 251.72 241.81 4.37 o -2 0 2 88.11 81.43 1.34 o -1 0 2 1215.85 959.62 17.09 o 3 0 2 483.84 470.61 14.62 o 4 0 2 2.42 3.95 0.22 o 5 0 2 12.73 13.63 0.45 o 7 0 2 137.38 141.70 3.28 o 8 0 2 52.27 48.88 2.18 o 9 0 2 4.21 6.31 0.59 o 10 0 2 30.10 26.31 1.55 o 11 0 2 44.91 45.82 3.49 o -11 1 2 7.74 8.58 0.67 o -10 1 2 5.59 5.35 0.48 o -9 1 2 43.10 34.43 1.20 o -8 1 2 17.49 22.10 0.65 o -7 1 2 47.55 46.20 0.87 o -6 1 2 44.44 45.41 0.72 o -5 1 2 9.73 8.34 0.21 o -3 1 2 62.05 72.56 1.00 o -2 1 2 224.13 218.95 2.27 o -1 1 2 104.51 93.50 0.89 o 3 1 2 19.09 20.29 0.39 o 4 1 2 270.39 266.80 4.17 o 5 1 2 535.15 550.88 8.39 o 6 1 2 112.19 124.34 2.11 o 7 1 2 0.00 0.29 0.15 o 8 1 2 9.69 9.53 0.47 o 9 1 2 24.74 22.97 0.93 o 10 1 2 5.07 5.70 0.49 o 11 1 2 2.32 2.37 0.45 o -11 2 2 0.01 -0.12 0.32 o -10 2 2 6.17 4.24 0.43 o -9 2 2 141.63 136.70 3.40 o -8 2 2 91.78 92.96 2.31 o -7 2 2 0.00 0.78 0.15 o -6 2 2 5.41 7.26 0.21 o -5 2 2 2.96 7.79 0.20 o -4 2 2 85.64 95.74 1.30 o -3 2 2 135.78 146.42 1.92 o -2 2 2 1284.10 1115.45 19.79 o -1 2 2 1408.95 1188.24 18.13 o 3 2 2 3.39 2.89 0.12 o 4 2 2 215.86 207.91 3.31 o 5 2 2 32.76 35.85 0.67 o 6 2 2 59.62 67.56 1.13 o 7 2 2 0.17 -0.17 0.22 o 8 2 2 0.04 -0.12 0.25 o 9 2 2 38.53 37.65 1.25 o 10 2 2 0.01 -0.19 0.31 o 11 2 2 54.47 53.18 2.83 o -11 3 2 3.77 3.72 0.35 o -10 3 2 0.19 0.28 0.41 o -9 3 2 81.70 77.33 2.02 o -8 3 2 53.73 63.43 1.67 o -7 3 2 601.96 578.91 10.69 o -6 3 2 9.75 14.09 0.31 o -5 3 2 4.32 3.90 0.14 o -4 3 2 48.75 46.03 0.66 o -3 3 2 23.06 38.40 0.51 o -2 3 2 29.10 32.77 0.41 o -1 3 2 135.01 114.35 1.26 o 0 3 2 20.41 20.98 0.23 o 1 3 2 46.26 38.78 0.51 o 2 3 2 8.58 8.02 0.20 o 3 3 2 206.21 199.60 3.25 o 4 3 2 6.52 9.59 0.28 o 5 3 2 13.60 14.61 0.29 o 6 3 2 7.77 8.15 0.26 o 7 3 2 3.09 2.95 0.29 o 8 3 2 68.10 67.18 2.09 o 9 3 2 203.15 206.95 7.49 o 10 3 2 17.81 16.46 0.66 o -11 4 2 0.07 1.07 0.40 o -10 4 2 1.63 1.93 0.36 o -9 4 2 12.42 10.95 0.47 o -8 4 2 112.90 119.99 2.96 o -7 4 2 45.23 53.18 1.34 o -6 4 2 129.60 119.21 1.73 o -5 4 2 105.37 99.68 1.48 o -4 4 2 11.90 10.73 0.20 o -3 4 2 161.67 144.82 1.97 o -2 4 2 865.78 892.35 12.36 o -1 4 2 490.21 432.32 5.52 o 0 4 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