#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216458.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_2216458_Fobs loop_ _publ_author_name 'Aloui, Sana' 'Daoudi, Maria' 'Larbi, Najib Ben' 'Hadda, Taibi Ben' 'Stoeckli-Evans, Helen' _publ_section_title ; 3-Hydroxy-3-methyl-4-(3-methylquinoxalin-2-yl)butan-2-one ; _journal_coeditor_code GG2059 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4930 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.487 _cell_angle_beta 81.612 _cell_angle_gamma 80.917 _cell_length_a 5.3212 _cell_length_b 7.3946 _cell_length_c 16.3270 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg2059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AS27JR IPDS1 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 49.98 _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, -z' 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 0 149.72 129.86 6.44 o 2 0 0 5.00 4.86 0.88 o 3 0 0 157.77 177.05 2.15 o 4 0 0 22.91 23.44 1.25 o 5 0 0 91.89 93.00 2.85 o -6 1 0 23.63 25.31 1.66 o -5 1 0 14.06 12.94 1.18 o -4 1 0 94.89 91.00 1.15 o -3 1 0 291.51 317.50 5.64 o -2 1 0 16.33 15.01 1.15 o 0 1 0 147.36 126.96 2.26 o 1 1 0 142.06 135.23 3.56 o -5 2 0 32.29 32.20 1.02 o -4 2 0 56.99 56.88 0.99 o -3 2 0 71.92 79.54 2.97 o -2 2 0 192.42 207.82 8.12 o -1 2 0 2315.48 2596.32 7.15 o 0 2 0 1.87 1.79 1.09 o 1 2 0 32.24 33.26 1.22 o 2 2 0 103.41 124.45 2.76 o -5 3 0 5.91 7.50 1.02 o -4 3 0 1.94 2.33 0.80 o -3 3 0 1.85 2.28 0.81 o -2 3 0 4.13 3.24 1.02 o -1 3 0 357.04 344.47 7.33 o 0 3 0 440.28 422.44 50.39 o 1 3 0 96.09 96.65 1.50 o 2 3 0 0.88 1.21 1.23 o 3 3 0 79.15 85.64 2.74 o -5 4 0 8.11 7.35 0.89 o -4 4 0 56.79 60.52 0.97 o -3 4 0 50.60 53.42 2.09 o -2 4 0 25.10 25.09 1.51 o -1 4 0 0.70 1.11 0.99 o 0 4 0 244.20 227.67 27.92 o 1 4 0 8.60 7.21 0.78 o 2 4 0 67.73 69.27 1.42 o 3 4 0 0.05 0.00 0.89 o -4 5 0 7.30 6.63 0.89 o -3 5 0 23.60 23.52 1.24 o -2 5 0 2.48 1.21 0.69 o -1 5 0 29.71 29.66 3.16 o 0 5 0 48.70 45.67 5.12 o 1 5 0 9.67 10.45 1.00 o 2 5 0 20.90 22.48 1.06 o 3 5 0 6.01 5.91 0.86 o 4 5 0 6.58 7.01 1.71 o -3 6 0 0.40 0.00 0.78 o -2 6 0 122.82 130.55 4.43 o -1 6 0 21.92 19.61 0.86 o 0 6 0 59.68 58.93 3.49 o 1 6 0 32.77 32.99 1.12 o 2 6 0 220.51 229.62 7.30 o 3 6 0 99.32 104.15 1.27 o 4 6 0 2.94 2.58 1.30 o -2 7 0 41.69 43.99 1.40 o -1 7 0 19.69 18.05 1.42 o 0 7 0 61.06 62.71 1.92 o 1 7 0 114.51 121.85 4.19 o 2 7 0 196.98 209.02 11.10 o 3 7 0 20.62 21.39 0.95 o 4 7 0 0.76 1.12 1.34 o -1 8 0 0.08 0.30 0.76 o 0 8 0 39.54 40.75 1.39 o 1 8 0 164.60 172.14 2.78 o 2 8 0 9.30 9.74 0.90 o 3 8 0 0.01 0.15 0.99 o -2 -8 1 1.85 2.41 1.00 o -1 -8 1 68.25 69.39 3.71 o 0 -8 1 182.38 203.31 3.58 o 1 -8 1 0.01 0.06 0.99 o -4 -7 1 0.07 0.18 1.33 o -3 -7 1 1.96 1.59 0.86 o -2 -7 1 7.09 7.15 0.88 o -1 -7 1 18.23 18.63 0.88 o 0 -7 1 16.31 14.76 1.31 o 1 -7 1 3.41 2.81 0.69 o 2 -7 1 8.58 9.99 1.03 o -4 -6 1 2.50 4.05 1.31 o -3 -6 1 10.72 9.38 0.95 o -2 -6 1 46.54 46.64 2.44 o -1 -6 1 1.18 1.23 0.56 o 0 -6 1 10.37 8.26 0.77 o 1 -6 1 1.06 1.74 0.77 o 2 -6 1 24.75 23.71 2.48 o 3 -6 1 0.63 1.38 1.04 o -4 -5 1 40.97 33.29 1.97 o -3 -5 1 2.16 1.64 0.97 o -2 -5 1 14.10 13.12 0.67 o -1 -5 1 0.04 0.00 0.68 o 0 -5 1 109.60 108.77 6.15 o 1 -5 1 3.09 3.46 0.98 o 2 -5 1 1.29 2.88 0.67 o 3 -5 1 87.51 86.86 2.76 o 4 -5 1 2.51 3.06 0.87 o -3 -4 1 1.45 2.54 1.19 o -2 -4 1 33.90 29.91 0.83 o -1 -4 1 36.60 36.46 0.92 o 0 -4 1 209.65 198.42 16.23 o 1 -4 1 1.49 1.29 0.81 o 2 -4 1 0.02 0.24 0.78 o 3 -4 1 73.80 69.55 5.20 o 4 -4 1 31.54 32.62 1.01 o 5 -4 1 16.62 15.47 0.84 o -3 -3 1 0.28 0.25 1.65 o -2 -3 1 687.71 753.53 13.45 o -1 -3 1 165.75 152.13 3.65 o 0 -3 1 79.85 70.53 6.80 o 1 -3 1 30.63 30.32 1.18 o 2 -3 1 56.75 54.45 1.19 o 3 -3 1 0.87 1.30 0.79 o 4 -3 1 78.62 78.45 6.71 o 5 -3 1 4.53 5.17 0.87 o -1 -2 1 213.38 198.14 4.14 o 0 -2 1 15.92 15.30 0.95 o 1 -2 1 12.57 9.67 1.24 o 2 -2 1 478.95 493.38 10.02 o 3 -2 1 15.35 15.74 0.74 o 4 -2 1 92.22 85.74 3.68 o 5 -2 1 30.05 28.53 1.22 o -1 -1 1 408.77 430.23 9.95 o 1 -1 1 5.57 6.23 0.76 o 2 -1 1 595.43 608.61 39.10 o 3 -1 1 579.69 609.75 6.97 o 4 -1 1 30.63 32.29 1.14 o 5 -1 1 61.33 59.52 1.42 o 6 -1 1 5.56 5.78 1.53 o -5 0 1 15.33 15.83 1.59 o -4 0 1 10.72 9.53 0.96 o -3 0 1 147.11 167.12 2.57 o -2 0 1 103.52 95.01 2.54 o 2 0 1 204.09 212.80 4.93 o 3 0 1 225.62 241.97 8.46 o 4 0 1 272.11 274.84 5.76 o 5 0 1 73.32 65.31 1.79 o 6 0 1 0.54 0.32 2.17 o -6 1 1 19.16 18.91 1.62 o -5 1 1 24.23 20.31 1.24 o -4 1 1 0.00 0.00 0.83 o -3 1 1 16.60 15.42 1.07 o -2 1 1 20.90 24.13 1.22 o -1 1 1 1179.70 1314.08 18.08 o 0 1 1 67.83 60.83 1.56 o 2 1 1 328.94 325.78 9.52 o 3 1 1 230.24 248.67 8.49 o -5 2 1 16.96 15.75 0.94 o -4 2 1 2.29 2.10 0.69 o -3 2 1 11.06 12.73 1.02 o -2 2 1 375.40 383.24 7.29 o -1 2 1 23.32 22.49 1.07 o 0 2 1 636.62 591.37 27.83 o 1 2 1 60.03 61.71 1.41 o 2 2 1 38.41 37.68 1.71 o -5 3 1 0.15 0.00 0.99 o -4 3 1 0.17 0.06 0.92 o -3 3 1 49.35 45.85 0.90 o -2 3 1 0.81 3.52 2.55 o -1 3 1 0.62 1.23 0.77 o 0 3 1 204.26 208.47 18.40 o 1 3 1 50.91 52.17 1.75 o 2 3 1 5.83 7.78 1.07 o 3 3 1 2.45 2.24 1.17 o -5 4 1 14.83 15.08 1.05 o -4 4 1 8.24 7.46 0.81 o -3 4 1 174.90 174.03 1.52 o -2 4 1 2.17 1.51 0.79 o -1 4 1 6.75 6.82 0.73 o 0 4 1 224.86 261.92 3.67 o 1 4 1 125.39 136.33 2.35 o 2 4 1 264.45 270.08 3.95 o 3 4 1 28.05 29.13 1.00 o -4 5 1 4.77 4.75 0.79 o -3 5 1 1.98 3.08 1.11 o -2 5 1 80.50 74.84 4.32 o -1 5 1 176.95 178.33 19.80 o 0 5 1 75.50 72.09 3.63 o 1 5 1 152.75 160.39 3.66 o 2 5 1 55.14 60.18 1.21 o 3 5 1 12.29 12.01 0.87 o 4 5 1 23.48 21.15 1.75 o -3 6 1 48.38 43.39 3.17 o -2 6 1 300.12 294.58 15.18 o -1 6 1 20.24 17.78 0.76 o 0 6 1 0.86 0.90 0.79 o 1 6 1 98.81 90.37 7.81 o 2 6 1 523.11 544.87 18.21 o 3 6 1 158.53 164.08 2.64 o 4 6 1 20.27 19.67 1.44 o -2 7 1 3.21 4.10 1.02 o -1 7 1 7.64 10.09 1.10 o 0 7 1 15.04 16.22 1.38 o 1 7 1 658.02 683.84 71.74 o 2 7 1 21.44 22.43 1.93 o 3 7 1 13.59 14.90 0.92 o 4 7 1 16.54 17.36 1.58 o -1 8 1 0.42 0.41 0.86 o 0 8 1 33.27 33.18 2.63 o 1 8 1 6.21 6.66 1.05 o 2 8 1 5.35 6.18 0.79 o 3 8 1 7.03 6.54 1.02 o -2 -8 2 0.83 0.71 0.86 o -1 -8 2 31.07 34.13 1.13 o 0 -8 2 209.77 208.99 7.05 o 1 -8 2 0.72 0.87 0.77 o -4 -7 2 9.46 10.09 1.28 o -3 -7 2 0.01 0.00 1.22 o -2 -7 2 7.05 7.54 0.90 o -1 -7 2 154.78 177.81 3.96 o 0 -7 2 0.04 0.14 0.89 o 1 -7 2 5.21 6.40 0.89 o 2 -7 2 25.42 24.04 0.94 o -4 -6 2 13.92 15.50 1.60 o -3 -6 2 27.90 25.67 1.23 o -2 -6 2 0.72 1.07 0.86 o -1 -6 2 58.56 56.52 1.40 o 0 -6 2 6.86 6.98 0.69 o 1 -6 2 32.00 30.75 2.92 o 2 -6 2 2.58 2.76 0.79 o 3 -6 2 1.85 3.25 0.78 o -4 -5 2 1.71 0.38 1.54 o -3 -5 2 11.72 9.97 1.01 o -2 -5 2 5.58 4.92 0.80 o -1 -5 2 124.17 131.37 1.93 o 0 -5 2 4.82 5.11 0.79 o 1 -5 2 7.13 8.27 0.75 o 2 -5 2 12.37 10.89 0.66 o 3 -5 2 23.60 22.86 0.85 o 4 -5 2 14.03 15.19 1.04 o -3 -4 2 14.97 15.89 1.29 o -2 -4 2 22.87 20.34 0.88 o -1 -4 2 2.65 2.41 0.84 o 0 -4 2 2.57 3.15 0.75 o 1 -4 2 1.05 1.13 0.79 o 2 -4 2 0.00 0.58 0.60 o 3 -4 2 16.16 17.24 0.84 o 4 -4 2 12.18 13.49 0.93 o 5 -4 2 0.02 0.16 1.22 o -3 -3 2 0.36 1.28 1.42 o -2 -3 2 3.45 1.39 0.90 o -1 -3 2 56.63 75.13 1.61 o 0 -3 2 296.49 300.22 8.37 o 1 -3 2 473.31 454.41 21.91 o 2 -3 2 280.73 296.12 6.39 o 3 -3 2 10.20 8.13 0.82 o 4 -3 2 147.16 147.50 7.68 o 5 -3 2 0.51 0.95 0.99 o -2 -2 2 115.54 114.66 2.15 o -1 -2 2 65.42 69.72 1.38 o 0 -2 2 1509.29 1639.86 50.12 o 1 -2 2 77.15 83.88 1.43 o 2 -2 2 2498.03 2646.85 152.02 o 3 -2 2 6.14 5.72 0.81 o 4 -2 2 87.48 85.25 4.49 o 5 -2 2 0.18 0.44 1.07 o -2 -1 2 5.85 5.08 1.60 o -1 -1 2 150.38 145.85 2.31 o 0 -1 2 0.17 0.92 1.03 o 2 -1 2 2.99 4.19 0.86 o 3 -1 2 55.60 58.99 4.57 o 4 -1 2 2.97 3.98 1.63 o 5 -1 2 7.58 9.69 1.16 o 6 -1 2 2.06 1.93 1.34 o -5 0 2 1.84 2.11 1.59 o -4 0 2 27.62 28.74 1.15 o -3 0 2 6.84 5.89 1.15 o -2 0 2 90.60 86.06 1.74 o -1 0 2 495.92 463.11 3.57 o 1 0 2 226.21 240.41 2.63 o 2 0 2 115.14 114.10 1.66 o 3 0 2 13.84 14.47 1.08 o 4 0 2 288.49 324.02 11.80 o 5 0 2 3.44 1.67 1.37 o 6 0 2 0.00 0.16 1.80 o -5 1 2 274.32 275.91 9.51 o -4 1 2 1.41 2.74 1.06 o -3 1 2 53.39 53.78 2.23 o -2 1 2 186.57 209.87 4.11 o -1 1 2 370.66 349.13 5.11 o 0 1 2 0.23 1.10 1.08 o 1 1 2 828.77 829.02 6.55 o 2 1 2 161.47 157.56 3.83 o 3 1 2 192.52 223.15 4.17 o 4 1 2 43.59 47.38 2.46 o -5 2 2 0.21 0.78 0.92 o -4 2 2 46.53 44.08 1.17 o -3 2 2 143.90 148.93 17.71 o -2 2 2 39.92 31.63 2.31 o -1 2 2 25.34 22.48 1.07 o 0 2 2 14.86 17.27 0.86 o 1 2 2 226.83 250.19 2.16 o 2 2 2 75.41 77.21 1.78 o 3 2 2 175.19 169.65 3.29 o -5 3 2 0.42 0.12 1.00 o -4 3 2 47.45 46.43 2.54 o -3 3 2 349.43 351.16 34.80 o -2 3 2 192.82 197.64 4.12 o -1 3 2 49.73 47.76 3.95 o 0 3 2 192.11 195.83 12.87 o 1 3 2 82.36 71.43 4.08 o 2 3 2 5.07 5.67 1.05 o 3 3 2 18.62 16.98 1.43 o -5 4 2 13.86 13.85 0.92 o -4 4 2 98.80 83.80 2.63 o -3 4 2 3.14 2.90 0.81 o -2 4 2 61.13 55.66 1.99 o -1 4 2 48.39 52.22 6.18 o 0 4 2 24.61 22.12 0.79 o 1 4 2 9.64 11.47 0.72 o 2 4 2 5.62 8.36 1.04 o 3 4 2 54.92 52.75 1.49 o -4 5 2 6.34 6.32 1.24 o -3 5 2 34.18 36.33 1.24 o -2 5 2 69.40 69.64 2.43 o -1 5 2 179.04 183.54 11.22 o 0 5 2 266.19 301.16 10.12 o 1 5 2 250.25 237.77 19.11 o 2 5 2 6.58 6.85 1.00 o 3 5 2 401.39 411.01 4.41 o 4 5 2 113.99 115.54 2.70 o -3 6 2 45.57 42.64 1.30 o -2 6 2 21.34 22.97 1.91 o -1 6 2 11.43 9.96 0.96 o 0 6 2 47.79 50.63 1.12 o 1 6 2 111.53 116.10 1.34 o 2 6 2 208.09 222.05 3.03 o 3 6 2 142.95 146.32 1.66 o 4 6 2 41.70 43.95 1.23 o -2 7 2 1.82 2.38 1.32 o -1 7 2 2.38 2.02 0.77 o 0 7 2 0.30 1.11 1.10 o 1 7 2 0.34 1.40 0.84 o 2 7 2 256.24 264.92 23.25 o 3 7 2 4.27 3.54 0.89 o 4 7 2 1.19 0.80 1.12 o -1 8 2 0.03 0.00 1.02 o 0 8 2 0.61 0.29 1.23 o 1 8 2 17.83 17.32 0.96 o 2 8 2 26.22 31.39 1.34 o 3 8 2 2.61 3.23 1.00 o -2 -8 3 10.38 9.84 0.91 o -1 -8 3 39.77 42.68 1.13 o 0 -8 3 3.12 4.52 0.90 o 1 -8 3 5.06 3.39 0.88 o -3 -7 3 0.08 0.10 0.99 o -2 -7 3 7.10 7.18 1.09 o -1 -7 3 50.62 49.00 1.50 o 0 -7 3 0.98 0.64 0.89 o 1 -7 3 0.97 1.85 0.67 o 2 -7 3 4.58 4.56 0.88 o -4 -6 3 24.82 23.93 1.64 o -3 -6 3 4.21 3.53 1.11 o -2 -6 3 3.02 3.41 1.14 o -1 -6 3 129.30 123.12 7.07 o 0 -6 3 2.98 3.01 0.67 o 1 -6 3 2.95 2.56 0.81 o 2 -6 3 17.48 17.50 0.83 o 3 -6 3 0.01 0.00 0.86 o -4 -5 3 97.23 88.01 3.18 o -3 -5 3 144.81 126.10 1.65 o -2 -5 3 2.19 2.10 0.79 o -1 -5 3 117.16 122.07 1.10 o 0 -5 3 22.84 22.34 0.84 o 1 -5 3 18.43 16.04 0.73 o 2 -5 3 7.27 6.22 0.62 o 3 -5 3 18.63 17.90 1.20 o 4 -5 3 16.01 16.67 0.92 o -3 -4 3 11.86 11.12 1.14 o -2 -4 3 181.86 192.32 2.90 o -1 -4 3 67.26 71.40 2.18 o 0 -4 3 168.56 189.74 12.19 o 1 -4 3 70.89 57.23 1.56 o 2 -4 3 25.13 24.67 1.00 o 3 -4 3 8.03 6.96 0.71 o 4 -4 3 4.01 3.76 0.78 o 5 -4 3 3.72 3.58 1.00 o -3 -3 3 4.33 4.58 1.30 o -2 -3 3 140.31 148.36 6.32 o -1 -3 3 789.19 932.23 26.10 o 0 -3 3 303.54 314.39 18.53 o 1 -3 3 119.61 134.97 2.35 o 2 -3 3 335.32 350.14 25.75 o 3 -3 3 162.77 170.83 1.47 o 4 -3 3 44.33 46.51 2.63 o 5 -3 3 4.31 4.82 1.23 o -3 -2 3 1.05 0.38 1.79 o -2 -2 3 844.42 936.09 44.96 o -1 -2 3 363.90 358.77 10.26 o 0 -2 3 712.76 726.99 27.33 o 1 -2 3 730.15 684.60 23.46 o 2 -2 3 289.66 290.54 13.34 o 3 -2 3 193.23 200.11 8.85 o 4 -2 3 6.32 5.64 0.81 o 5 -2 3 9.75 11.37 1.13 o -3 -1 3 3.46 5.19 1.44 o -2 -1 3 10.61 13.80 1.23 o -1 -1 3 0.70 0.89 0.95 o 0 -1 3 620.13 627.18 34.60 o 2 -1 3 35.26 41.43 1.27 o 3 -1 3 86.22 92.29 9.72 o 4 -1 3 2.69 2.18 0.96 o 5 -1 3 16.86 18.85 1.30 o 6 -1 3 26.53 26.74 1.40 o -5 0 3 159.16 161.77 2.65 o -4 0 3 0.43 0.67 1.19 o -3 0 3 326.77 325.71 2.53 o -2 0 3 225.03 213.21 6.99 o -1 0 3 0.18 1.43 1.06 o 0 0 3 347.78 331.01 2.86 o 1 0 3 116.34 108.34 1.77 o 2 0 3 12.16 12.50 0.90 o 3 0 3 177.11 197.39 4.60 o 4 0 3 9.73 12.06 1.05 o 5 0 3 60.95 62.10 1.70 o 6 0 3 0.02 0.00 1.58 o -5 1 3 16.52 15.88 1.06 o -4 1 3 7.73 7.01 1.09 o -3 1 3 107.83 116.07 3.02 o -2 1 3 47.14 35.69 4.27 o -1 1 3 20.91 21.45 1.77 o 1 1 3 146.79 147.46 2.39 o 2 1 3 101.46 100.44 1.69 o 3 1 3 57.69 70.14 1.26 o 4 1 3 5.47 4.50 1.30 o 5 1 3 12.63 13.61 1.88 o -5 2 3 28.65 28.18 1.05 o -4 2 3 242.07 237.62 2.42 o -3 2 3 5.46 5.14 0.98 o -2 2 3 198.30 206.86 3.87 o -1 2 3 261.01 243.37 14.44 o 0 2 3 317.97 288.37 14.87 o 1 2 3 833.07 858.32 39.03 o 2 2 3 0.56 0.90 1.21 o 3 2 3 2.14 3.47 1.37 o 4 2 3 44.64 44.71 5.95 o -5 3 3 30.46 31.32 1.12 o -4 3 3 160.30 166.75 4.50 o -3 3 3 0.29 0.24 0.80 o -2 3 3 15.73 18.81 1.05 o -1 3 3 4.19 3.16 0.74 o 0 3 3 89.74 77.90 1.32 o 1 3 3 171.77 155.55 11.40 o 2 3 3 249.99 262.13 5.98 o 3 3 3 50.00 50.60 1.53 o -4 4 3 1.38 1.62 1.08 o -3 4 3 50.61 47.43 1.84 o -2 4 3 23.85 25.36 1.04 o -1 4 3 15.75 14.69 1.81 o 0 4 3 1179.03 1304.99 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