#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200204.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_2200204_Fobs loop_ _publ_author_name 'Wallet, Jean-Claude' 'Espinosa, Enrique' 'Molins, Elies' 'Miravitlles, Carlos' _publ_section_title ; 2',6'-Dimethoxyflavone--bromoacetic acid (1/1) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o174 _journal_page_last o175 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.560 _cell_angle_beta 78.560 _cell_angle_gamma 76.300 _cell_length_a 7.6630 _cell_length_b 9.6930 _cell_length_c 12.8770 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.8840 _cod_data_source_file ob6023Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ma19 (Triclinic P -1, Z=2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.06 _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 2 0 0 265.50 263.71 13.48 o 3 0 0 222.38 212.35 17.62 o 4 0 0 50.46 -46.46 46.46 o 5 0 0 0.07 0.00 63.86 o 6 0 0 22.85 27.64 69.28 o 7 0 0 8.91 42.32 79.90 o 8 0 0 11.21 -11.14 94.28 o -8 1 0 1.16 7.61 32.23 o -7 1 0 1.44 -14.76 27.41 o -6 1 0 14.82 -18.45 23.57 o -5 1 0 453.69 478.85 25.75 o -4 1 0 918.55 1149.49 34.34 o -3 1 0 37.27 33.81 11.75 o -2 1 0 82.43 86.37 10.09 o -1 1 0 26.52 10.69 18.52 o 1 1 0 29.55 92.55 6.10 o 2 1 0 14357.07 12439.65 139.31 o 3 1 0 28.83 -7.00 29.14 o 4 1 0 308.19 341.87 17.92 o 5 1 0 2.27 -12.42 42.40 o 6 1 0 1.21 15.66 17.55 o 7 1 0 23.25 -2.94 22.97 o 8 1 0 8.13 -7.76 56.25 o -7 2 0 78.15 139.46 24.93 o -6 2 0 23.16 -11.30 53.24 o -5 2 0 143.00 112.35 21.16 o -4 2 0 129.37 161.82 17.70 o -3 2 0 601.87 669.74 20.56 o -2 2 0 1448.68 1578.34 45.93 o -1 2 0 1538.89 1459.51 37.95 o 0 2 0 223.38 258.30 6.68 o 1 2 0 104.32 62.65 7.76 o 2 2 0 28244.31 23221.07 203.32 o 3 2 0 188.80 225.76 13.63 o 4 2 0 51.97 100.23 13.86 o 5 2 0 8.05 -8.28 43.98 o 6 2 0 57.58 101.58 19.05 o 7 2 0 3.94 16.57 21.54 o 8 2 0 1.12 -75.53 75.53 o -7 3 0 23.94 54.97 27.79 o -6 3 0 118.71 147.14 26.43 o -5 3 0 204.69 228.39 22.21 o -4 3 0 160.22 168.75 20.03 o -3 3 0 2007.70 2021.87 65.14 o -2 3 0 440.21 480.58 17.85 o -1 3 0 308.33 330.35 14.08 o 0 3 0 394.96 318.20 8.84 o 1 3 0 295.31 197.59 11.60 o 2 3 0 748.64 578.55 18.52 o 3 3 0 46.55 -29.74 31.93 o 4 3 0 3053.67 2743.27 73.42 o 5 3 0 146.10 176.81 21.16 o 6 3 0 0.44 0.00 56.40 o 7 3 0 3.33 -53.77 53.77 o 8 3 0 3.60 -74.10 74.10 o -6 4 0 131.97 21.91 79.07 o -5 4 0 946.81 1032.09 38.18 o -4 4 0 6.55 -49.77 49.77 o 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-33.58 56.25 o 5 6 0 23.89 -20.63 55.50 o 6 6 0 153.31 176.21 25.83 o 7 6 0 20.78 -22.44 62.35 o -5 7 0 13.68 -51.21 72.52 o -4 7 0 1.14 -7.53 75.15 o -3 7 0 17.32 -53.16 53.16 o -2 7 0 872.17 769.67 34.56 o -1 7 0 26.47 -19.20 48.95 o 0 7 0 333.25 327.04 15.60 o 1 7 0 50.88 55.27 17.92 o 2 7 0 0.09 -49.10 49.10 o 3 7 0 53.90 74.17 20.18 o 4 7 0 151.61 163.71 21.69 o 5 7 0 0.92 17.24 51.73 o 6 7 0 16.08 -4.29 25.08 o 7 7 0 53.89 -32.23 69.43 o -4 8 0 0.32 -25.45 81.70 o -3 8 0 36.27 15.06 62.28 o -2 8 0 104.35 86.22 26.58 o -1 8 0 317.02 367.02 27.26 o 0 8 0 256.02 270.50 32.94 o 1 8 0 38.11 -21.31 49.47 o 2 8 0 155.70 183.51 25.00 o 3 8 0 39.45 32.30 22.82 o 4 8 0 2.47 -53.24 57.08 o 5 8 0 3.76 12.88 59.87 o 6 8 0 13.92 -23.42 67.70 o 7 8 0 0.59 -26.28 78.99 o -3 9 0 16.20 0.00 70.41 o -2 9 0 58.91 100.00 28.39 o -1 9 0 0.91 -68.45 68.45 o 0 9 0 371.04 359.22 41.12 o 1 9 0 31.52 48.27 24.32 o 2 9 0 12.27 -7.30 24.02 o 3 9 0 0.24 -19.28 51.06 o 4 9 0 0.08 20.26 60.92 o 5 9 0 0.06 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33.89 67.62 o -6 -7 1 10.60 37.20 65.14 o -5 -7 1 8.25 7.00 20.48 o -4 -7 1 8.58 -48.80 55.50 o -3 -7 1 5.98 -57.98 57.98 o -2 -7 1 111.13 101.13 20.56 o -1 -7 1 240.00 262.65 23.12 o 0 -7 1 298.47 282.12 16.25 o 1 -7 1 789.48 743.46 29.07 o 2 -7 1 64.74 65.14 21.16 o 3 -7 1 323.48 296.77 27.49 o 4 -7 1 1.29 7.68 70.26 o 5 -7 1 24.75 8.74 77.41 o -7 -6 1 20.16 -70.78 70.78 o -6 -6 1 140.35 118.00 28.09 o -5 -6 1 58.87 48.12 22.44 o -4 -6 1 35.26 10.17 56.10 o -3 -6 1 88.49 65.36 19.73 o -2 -6 1 3.80 20.71 39.23 o -1 -6 1 83.18 83.66 16.27 o 0 -6 1 280.47 266.64 13.90 o 1 -6 1 13.16 21.46 16.27 o 2 -6 1 138.61 147.97 20.33 o 3 -6 1 190.99 208.06 25.08 o 4 -6 1 30.00 -62.73 62.73 o 5 -6 1 55.97 -15.66 70.63 o -8 -5 1 0.96 30.65 29.37 o -7 -5 1 13.82 14.91 66.94 o -6 -5 1 424.64 341.50 29.97 o -5 -5 1 249.11 229.22 23.64 o -4 -5 1 119.94 126.96 20.26 o -3 -5 1 162.31 158.66 18.98 o -2 -5 1 4.03 6.93 33.43 o -1 -5 1 49.51 49.62 13.86 o 0 -5 1 224.00 211.35 11.50 o 1 -5 1 1172.88 1086.16 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18.22 o 4 4 1 426.07 348.05 20.41 o 5 4 1 16.27 17.62 45.41 o 6 4 1 47.36 -14.91 43.07 o 7 4 1 7.49 -53.46 59.11 o 8 4 1 1.71 -72.82 72.82 o -6 5 1 3.08 -39.38 72.74 o -5 5 1 5.61 -7.08 23.19 o -4 5 1 572.09 535.32 30.05 o -3 5 1 77.30 51.73 17.92 o -2 5 1 105.39 23.87 44.73 o -1 5 1 0.79 -34.64 39.16 o 0 5 1 947.46 845.62 16.60 o 1 5 1 1518.79 1503.49 53.84 o 2 5 1 32.47 38.86 13.25 o 3 5 1 425.90 404.15 19.28 o 4 5 1 17.27 28.61 43.83 o 5 5 1 110.13 73.19 20.48 o 6 5 1 3.00 21.16 47.89 o 7 5 1 0.47 -4.14 22.89 o 8 5 1 2.31 -71.46 71.46 o -5 6 1 59.71 86.90 29.37 o -4 6 1 225.68 181.78 24.70 o -3 6 1 2.82 10.17 43.90 o -2 6 1 826.86 825.62 29.14 o -1 6 1 314.38 278.09 19.96 o 0 6 1 779.13 671.79 21.54 o 1 6 1 492.79 480.20 21.24 o 2 6 1 131.22 139.23 16.57 o 3 6 1 1.78 -8.21 38.55 o 4 6 1 16.37 -4.59 53.16 o 5 6 1 16.13 10.02 49.25 o 6 6 1 172.78 116.42 23.04 o 7 6 1 9.06 -50.60 72.67 o 8 6 1 4.14 8.36 68.60 o -5 7 1 94.24 99.10 33.21 o -4 7 1 0.42 -25.00 25.00 o -3 7 1 2.11 -29.52 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