#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205814.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_2205814_Fobs loop_ _publ_author_name '\.Iskeleli, Nazan Ocak' 'Kazak, Canan' 'K\?ir\?ilm\?i\,s, Cumhur' 'Koca, Murat' _publ_section_title ; 2-Acetyl-3-amino-1-benzofuran ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1212 _journal_page_last o1213 _journal_volume 61 _journal_year 2005 _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 104.020 _cell_angle_gamma 90.000 _cell_length_a 5.1800 _cell_length_b 16.5600 _cell_length_c 10.2271 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7721 _cod_data_source_file su6184Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ck2 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.08 _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 1462.39 1443.28 9.44 o 2 0 0 147.60 150.35 1.15 o 3 0 0 6.40 4.10 0.62 o 4 0 0 54.19 59.65 0.81 o 5 0 0 0.42 0.56 0.75 o 6 0 0 7.22 7.80 0.88 o 1 1 0 400.27 372.39 2.14 o 2 1 0 434.00 403.01 1.75 o 3 1 0 104.14 108.59 0.74 o 4 1 0 19.28 21.26 0.51 o 5 1 0 82.89 89.51 1.39 o 6 1 0 1.04 1.13 0.61 o 0 2 0 1.23 8.01 0.91 o 1 2 0 65.28 68.19 0.82 o 2 2 0 164.91 153.67 0.86 o 3 2 0 430.02 452.97 1.23 o 4 2 0 127.83 130.61 0.72 o 5 2 0 9.61 9.03 0.54 o 6 2 0 0.92 0.61 0.61 o 1 3 0 5487.17 5643.64 107.01 o 2 3 0 327.84 340.06 1.23 o 3 3 0 5.39 8.70 0.50 o 4 3 0 38.48 42.42 0.55 o 5 3 0 0.91 1.08 0.53 o 6 3 0 2.47 1.45 0.66 o 2 4 0 11.69 20.12 0.59 o 3 4 0 5.65 6.43 0.48 o 4 4 0 0.00 -0.03 0.49 o 5 4 0 0.60 0.77 0.53 o 6 4 0 0.10 0.31 0.64 o 1 5 0 646.37 595.22 3.89 o 2 5 0 81.12 73.13 0.68 o 3 5 0 48.77 55.45 0.66 o 4 5 0 264.19 264.14 1.53 o 5 5 0 7.30 6.77 0.58 o 6 5 0 2.68 2.92 0.66 o 0 6 0 59.56 53.78 0.78 o 1 6 0 144.95 150.94 1.01 o 2 6 0 80.67 98.13 0.74 o 3 6 0 68.05 68.75 0.73 o 4 6 0 193.22 188.89 1.63 o 5 6 0 13.04 13.58 0.62 o 6 6 0 1.63 1.68 0.73 o 1 7 0 754.37 706.08 3.98 o 2 7 0 61.14 62.30 0.83 o 3 7 0 69.97 67.73 0.91 o 4 7 0 0.59 0.12 0.53 o 5 7 0 37.97 35.96 0.70 o 6 7 0 0.61 0.77 0.75 o 0 8 0 64.79 64.78 0.78 o 1 8 0 976.43 1033.43 8.81 o 2 8 0 4.92 5.46 0.51 o 3 8 0 87.40 83.61 0.94 o 4 8 0 10.47 9.93 0.60 o 5 8 0 5.00 5.19 0.62 o 6 8 0 1.34 1.65 0.87 o 1 9 0 89.13 90.16 0.95 o 2 9 0 296.66 305.20 1.99 o 3 9 0 70.07 63.22 0.93 o 4 9 0 103.51 104.24 2.13 o 5 9 0 1.35 1.14 0.61 o 0 10 0 84.55 101.11 1.15 o 1 10 0 28.67 34.73 0.48 o 2 10 0 163.20 167.45 1.51 o 3 10 0 110.57 105.17 1.74 o 4 10 0 14.43 14.00 0.65 o 5 10 0 9.48 10.21 0.63 o 1 11 0 31.97 33.09 1.62 o 2 11 0 16.44 18.39 0.59 o 3 11 0 38.16 37.43 0.86 o 4 11 0 0.06 0.16 0.60 o 5 11 0 7.12 6.54 0.67 o 0 12 0 2.41 1.82 0.59 o 1 12 0 21.96 22.38 0.46 o 2 12 0 49.95 52.78 0.68 o 3 12 0 75.19 75.32 1.46 o 4 12 0 1.47 1.36 0.64 o 5 12 0 2.52 2.23 0.72 o 1 13 0 1.81 1.93 0.42 o 2 13 0 10.23 9.70 0.55 o 3 13 0 40.56 37.77 0.64 o 4 13 0 0.06 -0.03 0.67 o 5 13 0 1.64 1.74 0.72 o 0 14 0 82.48 81.45 2.12 o 1 14 0 43.63 43.16 0.67 o 2 14 0 0.19 -0.12 0.49 o 3 14 0 29.89 32.98 0.62 o 4 14 0 0.01 0.39 0.54 o 1 15 0 11.28 12.73 0.55 o 2 15 0 53.72 56.78 0.91 o 3 15 0 1.85 1.91 0.57 o 4 15 0 0.54 0.58 0.61 o 0 16 0 0.05 1.83 0.78 o 1 16 0 10.65 11.99 0.51 o 2 16 0 11.79 11.06 0.54 o 3 16 0 0.36 0.58 0.56 o 4 16 0 0.37 0.27 0.75 o 1 17 0 5.84 5.75 0.51 o 2 17 0 1.79 2.18 0.53 o 3 17 0 1.63 1.74 0.64 o 0 18 0 1.79 0.90 0.71 o 1 18 0 25.08 24.18 0.56 o 2 18 0 1.13 1.12 0.59 o 3 18 0 2.62 2.73 0.66 o 1 19 0 6.69 6.78 0.54 o 2 19 0 2.40 1.17 0.60 o 0 20 0 7.56 7.65 0.78 o 1 20 0 0.13 0.12 0.56 o 2 20 0 3.42 2.92 0.62 o 1 21 0 0.10 -0.15 0.61 o -6 1 1 0.71 0.98 0.62 o -5 1 1 69.51 73.01 1.00 o -4 1 1 6.22 5.40 0.46 o -3 1 1 0.13 1.56 0.45 o -2 1 1 147.62 129.65 0.92 o 0 1 1 2735.64 3299.79 34.50 o 1 1 1 340.24 328.60 1.40 o 2 1 1 47.08 44.57 0.62 o 3 1 1 704.36 748.14 2.81 o 4 1 1 22.20 24.29 0.51 o 5 1 1 5.42 5.09 0.53 o 6 1 1 0.01 0.25 0.64 o -6 2 1 59.62 57.58 1.50 o -5 2 1 70.60 72.24 0.94 o -4 2 1 268.37 277.69 2.29 o -3 2 1 3.78 5.60 0.46 o -2 2 1 28.62 21.76 0.49 o -1 2 1 278.55 259.65 1.48 o 0 2 1 116.35 103.19 0.94 o 1 2 1 550.78 479.88 1.62 o 2 2 1 210.55 190.61 0.85 o 3 2 1 170.24 171.64 0.92 o 4 2 1 5.28 5.57 0.47 o 5 2 1 19.25 19.92 0.59 o 6 2 1 3.01 2.07 0.64 o -6 3 1 9.15 10.09 0.65 o -5 3 1 19.01 18.00 0.57 o -4 3 1 38.94 37.85 0.58 o -3 3 1 144.78 142.91 0.79 o -2 3 1 254.48 265.41 1.36 o -1 3 1 4718.50 5191.84 129.25 o 0 3 1 1392.23 1364.92 7.98 o 1 3 1 560.47 516.07 3.80 o 2 3 1 2.86 3.07 0.46 o 3 3 1 113.44 122.91 0.82 o 4 3 1 167.07 175.18 1.99 o 5 3 1 1.70 1.39 0.54 o 6 3 1 4.54 4.38 0.64 o -6 4 1 0.56 0.21 0.63 o -5 4 1 26.68 27.22 0.64 o -4 4 1 18.10 16.98 0.52 o -3 4 1 14.21 13.30 0.48 o -2 4 1 405.29 378.66 3.00 o 0 4 1 1191.21 1240.01 7.22 o 1 4 1 198.36 206.38 1.25 o 2 4 1 83.15 97.91 0.70 o 3 4 1 2.64 1.33 0.48 o 4 4 1 27.45 27.31 0.55 o 5 4 1 6.69 6.73 0.59 o 6 4 1 0.04 -0.03 0.66 o -6 5 1 4.93 4.62 0.66 o -5 5 1 74.10 77.35 0.92 o -4 5 1 18.95 18.33 0.55 o -3 5 1 222.94 215.15 1.24 o -2 5 1 76.30 75.98 0.77 o -1 5 1 1153.88 1059.74 12.28 o 0 5 1 13.25 8.74 0.49 o 1 5 1 203.44 194.44 1.25 o 2 5 1 227.04 247.61 1.10 o 3 5 1 107.42 122.50 1.30 o 4 5 1 0.59 1.15 0.52 o 5 5 1 0.77 0.81 0.57 o 6 5 1 0.74 0.74 0.68 o -6 6 1 4.22 4.74 0.73 o -5 6 1 2.45 2.72 0.60 o -4 6 1 10.76 10.84 0.55 o -3 6 1 170.57 167.62 1.85 o -2 6 1 24.10 21.61 0.54 o -1 6 1 46.42 50.56 0.58 o 0 6 1 167.74 132.48 0.72 o 1 6 1 1.79 1.18 0.46 o 2 6 1 451.39 461.66 2.89 o 3 6 1 92.38 85.94 1.28 o 4 6 1 2.85 2.53 0.55 o 5 6 1 12.96 12.43 0.64 o 6 6 1 0.16 0.15 0.72 o -6 7 1 0.03 0.49 0.67 o -5 7 1 19.63 21.52 0.65 o -4 7 1 77.12 77.13 1.07 o -3 7 1 57.75 54.49 0.66 o -2 7 1 2187.47 2282.36 27.85 o -1 7 1 834.98 845.92 6.64 o 0 7 1 324.43 265.90 1.04 o 1 7 1 1.85 2.71 0.40 o 2 7 1 12.76 10.90 0.50 o 3 7 1 21.32 20.61 0.55 o 4 7 1 23.20 25.25 0.68 o 5 7 1 0.35 0.51 0.60 o 6 7 1 5.58 4.97 1.71 o -6 8 1 2.40 1.84 0.71 o -5 8 1 2.63 1.92 0.62 o -4 8 1 40.28 38.58 0.64 o -3 8 1 1.33 1.79 0.56 o -2 8 1 1805.21 1839.25 29.61 o -1 8 1 529.51 547.02 5.97 o 0 8 1 89.71 89.72 0.87 o 1 8 1 37.48 31.24 0.50 o 2 8 1 40.23 44.96 0.58 o 3 8 1 10.04 9.24 0.50 o 4 8 1 43.22 41.77 0.93 o 5 8 1 0.00 0.47 0.68 o -6 9 1 0.00 0.15 2.21 o -5 9 1 0.34 0.83 0.60 o -4 9 1 30.10 28.47 0.63 o -3 9 1 2.45 2.84 0.50 o -2 9 1 125.54 121.87 1.57 o -1 9 1 198.53 176.27 1.43 o 0 9 1 0.58 0.87 0.41 o 1 9 1 15.95 18.51 0.46 o 2 9 1 39.57 43.56 0.56 o 3 9 1 178.04 161.96 1.68 o 4 9 1 1.87 2.85 0.56 o 5 9 1 0.55 0.85 0.73 o -5 10 1 0.04 0.29 0.59 o -4 10 1 3.22 5.24 0.51 o -3 10 1 28.77 30.85 0.55 o -2 10 1 44.18 46.37 0.54 o -1 10 1 107.89 111.26 0.89 o 0 10 1 4.00 2.39 0.41 o 1 10 1 692.47 682.68 5.36 o 2 10 1 8.83 10.78 0.50 o 3 10 1 180.82 176.63 1.84 o 4 10 1 17.29 16.73 0.60 o 5 10 1 0.44 1.09 0.71 o -5 11 1 0.51 0.99 0.61 o -4 11 1 2.49 3.13 0.56 o -3 11 1 263.07 265.19 3.48 o -2 11 1 500.53 509.10 4.26 o -1 11 1 8.45 10.44 0.44 o 0 11 1 11.23 10.39 0.44 o 1 11 1 1.43 2.41 0.44 o 2 11 1 1.34 1.42 0.45 o 3 11 1 4.79 5.67 0.56 o 4 11 1 1.59 1.69 0.60 o 5 11 1 9.29 9.21 1.24 o -5 12 1 0.99 0.87 0.68 o -4 12 1 0.67 0.57 0.60 o -3 12 1 13.40 15.54 0.83 o -2 12 1 69.82 76.53 1.22 o -1 12 1 0.10 -0.11 0.43 o 0 12 1 179.16 183.08 1.35 o 1 12 1 8.25 7.95 0.46 o 2 12 1 143.65 141.44 2.14 o 3 12 1 18.52 17.50 0.60 o 4 12 1 0.30 0.19 0.68 o 5 12 1 0.61 0.50 0.80 o -5 13 1 1.10 0.78 0.72 o -4 13 1 1.02 1.58 0.55 o -3 13 1 3.46 5.26 0.55 o -2 13 1 3.51 3.24 0.48 o -1 13 1 3.75 4.20 0.43 o 0 13 1 171.57 167.42 1.98 o 1 13 1 24.10 26.61 0.49 o 2 13 1 199.92 196.76 1.84 o 3 13 1 5.09 5.44 0.59 o 4 13 1 0.24 0.59 0.59 o 5 13 1 1.05 1.15 0.74 o -5 14 1 3.98 3.20 1.38 o -4 14 1 3.01 3.81 0.70 o -3 14 1 4.15 3.77 0.64 o -2 14 1 6.16 7.20 0.47 o -1 14 1 8.95 10.59 0.46 o 0 14 1 0.83 1.05 0.41 o 1 14 1 101.40 109.08 1.71 o 2 14 1 6.64 6.44 0.48 o 3 14 1 13.43 14.46 0.56 o 4 14 1 3.64 3.89 0.64 o -4 15 1 0.01 -0.26 0.70 o -3 15 1 24.83 21.21 0.70 o -2 15 1 47.58 48.30 1.16 o -1 15 1 31.55 31.00 0.53 o 0 15 1 5.23 4.82 0.46 o 1 15 1 5.11 6.05 0.46 o 2 15 1 0.65 1.31 0.48 o 3 15 1 1.60 1.31 0.55 o 4 15 1 0.05 -0.61 0.66 o -4 16 1 1.39 0.43 0.69 o -3 16 1 20.89 21.51 0.63 o -2 16 1 10.44 11.00 0.58 o -1 16 1 15.56 14.55 0.50 o 0 16 1 0.30 -0.09 0.47 o 1 16 1 44.97 48.39 1.26 o 2 16 1 45.49 46.20 0.72 o 3 16 1 6.38 6.86 0.63 o 4 16 1 0.54 0.25 0.73 o -4 17 1 0.52 1.36 0.92 o -3 17 1 0.01 0.72 0.60 o -2 17 1 6.30 6.96 0.58 o -1 17 1 2.05 2.97 0.49 o 0 17 1 19.79 20.35 0.51 o 1 17 1 1.71 2.36 0.52 o 2 17 1 66.31 64.42 1.59 o 3 17 1 0.44 0.48 0.60 o -3 18 1 0.39 0.28 0.60 o -2 18 1 0.17 0.47 0.58 o -1 18 1 2.51 2.61 0.55 o 0 18 1 16.59 16.47 0.52 o 1 18 1 0.80 0.36 0.57 o 2 18 1 0.05 0.03 0.56 o 3 18 1 0.06 0.33 0.71 o -3 19 1 0.30 0.80 0.62 o -2 19 1 0.63 0.60 0.57 o -1 19 1 23.87 23.36 0.89 o 0 19 1 6.30 7.24 0.59 o 1 19 1 2.21 2.17 0.60 o 2 19 1 0.11 0.14 0.61 o -2 20 1 0.30 0.84 0.60 o -1 20 1 11.48 11.58 0.61 o 0 20 1 4.83 4.10 0.56 o 1 20 1 22.33 21.55 0.98 o 2 20 1 1.29 1.31 0.62 o -1 21 1 0.02 0.36 0.61 o 0 21 1 1.57 1.88 0.59 o 1 21 1 5.87 4.97 1.74 o -6 0 2 26.81 26.08 1.01 o -5 0 2 53.97 57.25 0.99 o -4 0 2 3.23 4.43 0.65 o -3 0 2 6.69 4.71 0.61 o -2 0 2 457.73 444.39 3.14 o -1 0 2 49.95 55.67 0.92 o 0 0 2 622.26 615.30 2.45 o 1 0 2 362.78 390.05 3.19 o 2 0 2 1656.63 9419.91 9135.23 o 3 0 2 96.08 100.16 1.71 o 4 0 2 2.04 1.68 0.71 o 5 0 2 48.92 48.61 1.15 o 6 0 2 8.38 7.12 0.96 o -6 1 2 11.84 10.78 0.61 o -5 1 2 53.13 52.99 0.61 o -4 1 2 86.69 87.64 0.70 o -3 1 2 228.14 236.58 1.42 o -2 1 2 106.34 120.15 0.69 o -1 1 2 86.69 82.02 0.71 o 0 1 2 2.20 3.21 0.54 o 1 1 2 22.54 22.90 0.57 o 2 1 2 7.21 9.09 0.51 o 3 1 2 15.65 18.66 0.57 o 4 1 2 29.65 31.94 0.55 o 5 1 2 0.90 0.81 0.55 o 6 1 2 1.56 1.37 0.66 o -6 2 2 0.04 0.40 0.58 o -5 2 2 7.77 8.03 0.50 o -4 2 2 15.12 14.69 0.51 o -3 2 2 17.29 19.57 0.47 o -2 2 2 454.22 444.27 2.72 o -1 2 2 977.40 880.07 5.31 o 0 2 2 187.22 153.15 1.16 o 1 2 2 137.97 129.84 0.84 o 2 2 2 17.96 16.00 0.50 o 3 2 2 2.14 1.79 0.52 o 4 2 2 5.93 6.04 0.50 o 5 2 2 2.50 2.85 0.56 o 6 2 2 0.00 0.32 0.68 o -6 3 2 13.05 13.52 0.62 o -5 3 2 135.38 142.52 1.11 o -4 3 2 72.21 67.76 0.75 o -3 3 2 193.05 197.39 1.53 o -2 3 2 21.33 21.44 1.75 o -1 3 2 159.50 134.27 0.84 o 0 3 2 30.34 29.52 0.63 o 1 3 2 1676.95 1652.52 15.67 o 2 3 2 247.76 254.18 1.67 o 3 3 2 33.89 37.93 0.55 o 4 3 2 4.37 4.83 0.51 o 5 3 2 2.20 2.02 0.55 o 6 3 2 2.05 1.79 0.70 o -6 4 2 4.02 4.44 0.61 o -5 4 2 25.94 25.08 0.61 o -4 4 2 27.59 29.37 0.54 o -3 4 2 7.56 7.09 0.45 o -2 4 2 224.74 226.34 1.50 o -1 4 2 22.08 21.44 0.51 o 0 4 2 524.12 481.94 1.79 o 1 4 2 0.39 1.72 0.49 o 2 4 2 156.70 182.08 1.06 o 3 4 2 113.19 120.96 1.04 o 4 4 2 0.07 0.19 0.55 o 5 4 2 5.97 6.23 0.61 o 6 4 2 19.21 17.87 0.85 o -6 5 2 3.85 3.28 0.66 o -5 5 2 0.39 0.91 0.55 o -4 5 2 11.85 14.26 0.53 o -3 5 2 3.16 1.61 0.41 o -2 5 2 2187.61 2330.10 28.35 o -1 5 2 3.20 39.52 13.30 o 0 5 2 53.62 48.39 0.60 o 1 5 2 5.13 6.80 0.47 o 2 5 2 670.52 663.87 3.28 o 3 5 2 21.99 21.33 0.56 o 4 5 2 22.51 21.70 0.68 o 5 5 2 1.24 2.39 0.61 o 6 5 2 0.70 0.36 1.68 o -6 6 2 0.80 0.74 0.65 o -5 6 2 5.42 6.64 0.56 o -4 6 2 65.54 68.82 0.85 o -3 6 2 10.53 11.87 0.50 o -2 6 2 395.28 432.54 1.59 o -1 6 2 8.37 8.53 0.50 o 0 6 2 1081.63 1017.34 6.62 o 1 6 2 0.79 1.05 0.43 o 2 6 2 160.76 171.52 1.51 o 3 6 2 27.93 31.26 0.54 o 4 6 2 15.64 16.36 0.61 o 5 6 2 1.81 3.14 0.65 o -6 7 2 5.34 5.12 0.71 o -5 7 2 0.75 0.17 0.57 o -4 7 2 100.93 105.91 0.98 o -3 7 2 13.59 16.47 0.47 o -2 7 2 242.82 227.00 3.40 o -1 7 2 46.37 42.01 0.52 o 0 7 2 51.98 56.77 0.63 o 1 7 2 137.21 145.43 3.23 o 2 7 2 345.77 354.58 2.42 o 3 7 2 2.11 2.02 0.49 o 4 7 2 3.43 2.48 0.58 o 5 7 2 7.04 8.95 0.67 o -6 8 2 0.07 -0.13 0.70 o -5 8 2 0.00 0.38 0.57 o -4 8 2 22.47 19.54 0.51 o -3 8 2 465.04 461.64 7.70 o -2 8 2 577.86 560.20 3.96 o -1 8 2 508.85 503.05 3.22 o 0 8 2 3.37 3.78 0.41 o 1 8 2 469.05 475.51 2.57 o 2 8 2 4.13 8.16 0.50 o 3 8 2 1.23 1.30 0.54 o 4 8 2 2.38 2.23 0.64 o 5 8 2 1.36 1.56 0.68 o -6 9 2 4.01 2.97 0.77 o -5 9 2 1.19 0.81 0.56 o -4 9 2 0.00 0.29 0.55 o -3 9 2 1.41 2.15 0.52 o -2 9 2 170.50 174.28 1.64 o -1 9 2 93.83 89.12 0.58 o 0 9 2 22.65 21.59 0.46 o 1 9 2 226.77 229.98 1.66 o 2 9 2 8.32 8.01 0.47 o 3 9 2 41.75 38.98 1.06 o 4 9 2 12.41 10.16 0.67 o 5 9 2 4.33 4.42 0.72 o -5 10 2 0.89 1.28 0.59 o -4 10 2 10.47 10.30 0.54 o -3 10 2 93.68 96.97 1.16 o -2 10 2 3.36 3.00 0.43 o -1 10 2 38.35 38.04 0.51 o 0 10 2 172.32 178.79 1.50 o 1 10 2 1.35 1.99 0.42 o 2 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