#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012295.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_2012295_Fobs loop_ _publ_author_name 'Gales, Luis' 'de Sousa, Maria Emilia' 'Pinto, Madalena M. M.' 'Kijjoa, Anake' 'Damas, Ana M.' _publ_section_title ; Naturally occurring 1,2,8-trimethoxyxanthone and biphenyl ether intermediates leading to 1,2-dimethoxyxanthone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1319 _journal_page_last 1323 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2730 _cell_length_b 15.4430 _cell_length_c 16.5500 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8686 _[local]_cod_data_source_file bm1457IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title 'compound 4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 41.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 100.90 95.33 2.39 o 3 1 0 6.49 4.93 0.66 o 1 2 0 0.01 1.47 0.72 o 2 2 0 52.87 44.48 0.94 o 3 2 0 5.68 6.79 0.70 o 4 2 0 7.26 4.95 0.86 o 1 3 0 235.60 247.52 6.90 o 2 3 0 0.87 1.78 0.72 o 3 3 0 0.24 0.58 0.54 o 4 3 0 164.79 177.73 3.06 o 1 4 0 549.61 549.28 17.86 o 2 4 0 165.33 163.37 1.37 o 3 4 0 155.30 149.59 2.49 o 4 4 0 57.86 64.59 1.38 o 5 4 0 2.60 1.26 0.67 o 1 5 0 479.93 412.51 13.47 o 2 5 0 1305.81 1380.61 13.99 o 3 5 0 111.88 109.10 0.85 o 4 5 0 15.12 14.29 0.42 o 5 5 0 22.15 18.13 0.73 o 0 6 0 780.94 743.76 28.20 o 2 6 0 10.54 13.16 0.50 o 3 6 0 377.37 397.71 2.46 o 4 6 0 0.12 0.27 0.31 o 5 6 0 0.56 0.44 0.34 o 1 7 0 348.43 358.15 6.24 o 2 7 0 26.38 24.14 0.61 o 3 7 0 22.37 27.21 0.83 o 4 7 0 2.35 3.11 0.33 o 5 7 0 0.36 -0.13 0.25 o 0 8 0 593.76 570.13 22.56 o 1 8 0 7.77 9.43 0.79 o 2 8 0 4.11 5.01 0.46 o 3 8 0 0.96 0.00 0.31 o 4 8 0 1.84 3.77 0.28 o 5 8 0 0.48 0.41 0.29 o 1 9 0 204.46 197.22 3.59 o 2 9 0 396.47 400.96 3.03 o 3 9 0 0.04 0.01 0.26 o 4 9 0 2.86 3.00 0.30 o 5 9 0 1.60 0.74 0.24 o 0 10 0 149.63 133.70 6.13 o 1 10 0 7.21 4.73 0.36 o 2 10 0 76.55 79.67 1.04 o 3 10 0 33.50 33.93 0.39 o 4 10 0 30.92 33.45 0.80 o 5 10 0 0.04 -0.08 0.45 o 1 11 0 6.28 6.35 0.28 o 2 11 0 12.65 15.46 0.28 o 3 11 0 1.06 0.13 0.36 o 4 11 0 2.63 2.79 0.61 o 0 12 0 0.02 0.26 0.34 o 1 12 0 10.66 10.79 0.44 o 2 12 0 13.54 14.60 0.46 o 3 12 0 72.25 59.44 0.46 o 4 12 0 2.14 0.91 0.32 o 1 13 0 0.23 0.38 0.27 o 2 13 0 0.11 0.11 0.23 o 3 13 0 25.53 27.07 0.36 o 4 13 0 3.11 1.63 0.50 o 0 14 0 117.71 131.91 5.74 o 1 14 0 6.14 8.25 0.46 o 2 14 0 2.80 2.97 0.26 o 3 14 0 0.84 0.57 0.23 o 1 15 0 6.94 14.67 0.51 o 2 15 0 2.31 3.02 0.38 o 3 15 0 1.30 1.21 0.42 o 0 16 0 9.51 12.47 0.75 o 1 16 0 76.36 65.59 3.19 o 2 16 0 0.29 0.15 0.16 o 1 17 0 0.00 -0.15 0.17 o 1 0 1 588.91 688.10 7.52 o 2 0 1 174.29 153.08 3.63 o 3 0 1 69.28 70.64 1.37 o 4 0 1 170.95 188.11 3.67 o -4 1 1 2.91 1.95 0.72 o -3 1 1 84.29 80.46 1.37 o -2 1 1 493.71 500.85 11.00 o -1 1 1 391.57 365.65 4.59 o 1 1 1 391.57 508.69 5.97 o 2 1 1 493.71 496.97 5.75 o 3 1 1 84.29 80.92 1.42 o 4 1 1 2.91 2.15 0.62 o -4 2 1 68.45 70.36 1.21 o -3 2 1 173.62 186.04 1.49 o -2 2 1 365.70 356.13 3.03 o 2 2 1 365.70 348.37 6.30 o 3 2 1 173.62 187.03 2.35 o 4 2 1 68.45 75.50 1.71 o 5 2 1 0.33 -0.09 1.39 o -4 3 1 77.45 72.52 1.14 o -3 3 1 50.41 46.77 0.72 o -2 3 1 258.97 242.70 2.66 o 2 3 1 258.97 236.43 2.77 o 3 3 1 50.41 46.42 0.76 o 4 3 1 77.45 76.12 1.95 o 5 3 1 108.13 130.93 1.80 o -4 4 1 9.22 7.54 0.46 o -3 4 1 222.30 227.27 1.89 o -1 4 1 359.41 393.05 17.21 o 0 4 1 180.48 205.27 6.78 o 1 4 1 359.41 388.17 10.50 o 3 4 1 222.30 218.01 2.68 o 4 4 1 9.22 8.26 0.53 o 5 4 1 12.05 14.46 0.59 o -5 5 1 29.57 28.78 1.40 o -4 5 1 37.49 40.75 0.77 o -3 5 1 83.95 79.45 0.68 o -2 5 1 113.53 103.31 0.76 o -1 5 1 905.47 934.13 24.28 o 0 5 1 799.84 818.23 30.12 o 1 5 1 905.47 912.23 23.53 o 2 5 1 113.53 101.20 0.90 o 3 5 1 83.95 77.78 1.24 o 4 5 1 37.49 40.48 1.17 o 5 5 1 29.57 31.63 1.22 o -5 6 1 1.90 1.16 0.44 o -4 6 1 95.51 98.77 1.79 o -3 6 1 66.19 66.33 0.79 o -2 6 1 385.72 351.01 5.23 o -1 6 1 730.78 693.80 18.53 o 0 6 1 0.46 0.74 0.51 o 1 6 1 730.78 696.75 17.14 o 2 6 1 385.72 343.42 2.94 o 3 6 1 66.19 64.11 0.64 o 4 6 1 95.51 99.37 1.52 o 5 6 1 1.90 2.07 0.39 o -5 7 1 31.64 24.69 3.63 o -4 7 1 2.33 2.23 0.29 o -3 7 1 7.62 8.05 0.69 o -2 7 1 300.65 285.81 4.48 o -1 7 1 1042.36 1111.38 32.23 o 0 7 1 169.13 162.19 3.25 o 1 7 1 1042.36 1088.83 15.40 o 2 7 1 300.65 278.25 4.38 o 3 7 1 7.62 6.84 0.42 o 4 7 1 2.33 2.22 0.31 o 5 7 1 31.64 29.17 3.95 o -5 8 1 7.23 5.59 1.12 o -4 8 1 5.41 6.14 0.32 o -3 8 1 24.80 24.70 0.40 o -2 8 1 70.68 79.99 0.68 o -1 8 1 562.36 579.67 15.58 o 0 8 1 82.68 80.39 1.70 o 1 8 1 562.36 575.52 8.38 o 2 8 1 70.68 79.34 1.45 o 3 8 1 24.80 24.50 0.49 o 4 8 1 5.41 5.92 0.33 o 5 8 1 7.23 5.58 2.19 o -5 9 1 0.26 0.28 0.18 o -4 9 1 16.62 14.84 0.35 o -3 9 1 110.42 111.64 1.14 o -2 9 1 19.46 23.21 0.38 o -1 9 1 85.00 78.79 1.83 o 0 9 1 11.41 7.54 0.34 o 1 9 1 85.00 78.94 1.17 o 2 9 1 19.46 24.10 0.40 o 3 9 1 110.42 113.39 2.15 o 4 9 1 16.62 15.43 0.74 o 5 9 1 0.26 0.20 0.22 o -4 10 1 5.50 5.04 0.28 o -3 10 1 2.78 3.64 0.27 o -2 10 1 0.04 0.25 0.32 o -1 10 1 81.24 86.95 2.20 o 0 10 1 200.31 196.91 3.95 o 1 10 1 81.24 85.44 1.43 o 2 10 1 0.04 0.05 0.30 o 3 10 1 2.78 3.81 0.30 o 4 10 1 5.50 5.62 0.31 o -4 11 1 1.29 0.88 0.36 o -3 11 1 61.58 60.93 0.51 o -2 11 1 92.04 102.74 1.31 o -1 11 1 8.11 7.51 0.29 o 0 11 1 3.59 3.53 0.29 o 1 11 1 8.11 6.81 0.32 o 2 11 1 92.04 100.84 1.13 o 3 11 1 61.58 60.55 1.29 o 4 11 1 1.29 1.52 0.39 o -4 12 1 0.05 0.45 0.21 o -3 12 1 29.26 33.11 1.02 o -2 12 1 7.63 8.71 0.27 o -1 12 1 3.57 3.82 0.20 o 0 12 1 52.02 50.02 1.50 o 1 12 1 3.57 3.80 0.24 o 2 12 1 7.63 8.27 0.24 o 3 12 1 29.26 33.80 1.15 o 4 12 1 0.05 0.26 0.18 o -4 13 1 2.82 1.72 0.50 o -3 13 1 17.54 21.03 0.54 o -2 13 1 19.12 18.22 0.30 o -1 13 1 1.61 1.75 0.21 o 0 13 1 10.89 9.67 0.29 o 1 13 1 1.61 1.82 0.31 o 2 13 1 19.12 18.60 0.45 o 3 13 1 17.54 20.69 0.61 o 4 13 1 2.82 0.71 0.96 o -3 14 1 0.86 0.76 0.19 o -2 14 1 64.25 64.37 1.09 o -1 14 1 4.80 4.87 0.23 o 0 14 1 0.21 0.27 0.23 o 1 14 1 4.80 5.48 0.23 o 2 14 1 64.25 64.48 0.93 o 3 14 1 0.86 0.91 0.18 o -3 15 1 0.59 0.04 0.17 o -2 15 1 17.71 15.26 1.10 o -1 15 1 12.08 14.38 0.36 o 0 15 1 53.34 59.96 1.38 o 1 15 1 12.08 13.37 0.26 o 2 15 1 17.71 16.13 0.93 o 3 15 1 0.59 0.12 0.17 o -2 16 1 8.76 6.60 0.48 o -1 16 1 27.79 25.41 2.01 o 0 16 1 109.22 131.36 1.80 o 1 16 1 27.79 28.17 1.56 o 2 16 1 8.76 6.37 0.58 o -1 17 1 34.06 19.59 1.67 o 0 17 1 0.00 0.07 0.15 o 1 17 1 34.06 24.44 3.19 o 1 0 2 309.13 312.49 8.06 o 2 0 2 9.95 10.63 1.08 o 3 0 2 75.68 63.27 1.16 o 4 0 2 2.83 3.86 0.73 o 5 0 2 4.55 6.98 0.65 o -5 1 2 27.79 31.28 4.17 o -4 1 2 16.94 16.60 0.82 o -3 1 2 145.55 147.40 1.49 o -2 1 2 42.49 38.90 1.41 o 2 1 2 42.49 40.04 1.24 o 3 1 2 145.55 147.43 1.59 o 4 1 2 16.94 17.33 0.90 o 5 1 2 27.79 31.78 1.99 o -5 2 2 116.94 110.20 2.66 o -4 2 2 107.39 122.51 1.62 o -3 2 2 251.78 237.92 1.46 o -2 2 2 224.74 211.49 5.40 o 2 2 2 224.74 208.51 1.65 o 3 2 2 251.78 241.33 8.94 o 4 2 2 107.39 119.85 5.66 o 5 2 2 116.94 139.52 6.30 o -5 3 2 87.02 89.62 2.08 o -4 3 2 0.35 0.60 0.44 o -3 3 2 1.16 0.65 0.46 o -2 3 2 145.46 130.27 2.33 o 0 3 2 674.63 636.05 155.00 o 2 3 2 145.46 126.43 2.64 o 3 3 2 1.16 0.09 0.58 o 4 3 2 0.35 0.58 0.47 o 5 3 2 87.02 103.30 2.28 o -5 4 2 20.30 17.38 1.10 o -4 4 2 3.54 4.04 0.40 o -3 4 2 76.80 78.49 0.67 o -2 4 2 1394.89 1379.15 4.65 o -1 4 2 723.02 744.02 23.36 o 0 4 2 266.97 278.12 8.68 o 1 4 2 723.02 740.96 11.37 o 2 4 2 1394.89 1355.69 9.52 o 3 4 2 76.80 76.06 0.86 o 4 4 2 3.54 3.96 0.47 o 5 4 2 20.30 20.40 1.63 o -5 5 2 5.50 4.83 0.55 o -4 5 2 108.29 115.92 1.41 o -3 5 2 4.56 4.08 0.37 o -2 5 2 816.99 820.07 13.31 o -1 5 2 264.01 244.49 6.25 o 0 5 2 46.28 44.14 1.40 o 1 5 2 264.01 246.69 3.89 o 2 5 2 816.99 797.16 10.30 o 3 5 2 4.56 3.74 0.51 o 4 5 2 108.29 114.55 3.68 o 5 5 2 5.50 4.98 0.47 o -5 6 2 1.48 0.27 0.29 o -4 6 2 45.23 46.31 0.98 o -3 6 2 47.44 47.05 0.50 o -2 6 2 425.15 449.28 2.96 o -1 6 2 220.42 216.16 4.08 o 0 6 2 10.23 9.94 0.52 o 1 6 2 220.42 216.94 2.69 o 2 6 2 425.15 446.32 5.20 o 3 6 2 47.44 45.15 0.67 o 4 6 2 45.23 46.10 1.20 o 5 6 2 1.48 0.50 0.59 o -5 7 2 3.17 1.47 0.41 o -4 7 2 1.08 0.86 0.29 o -3 7 2 75.79 81.31 1.45 o -2 7 2 78.61 74.82 0.64 o -1 7 2 29.91 25.25 0.80 o 0 7 2 495.98 463.22 8.75 o 1 7 2 29.91 23.96 0.46 o 2 7 2 78.61 74.26 1.26 o 3 7 2 75.79 79.86 0.58 o 4 7 2 1.08 0.57 0.36 o 5 7 2 3.17 1.73 0.70 o -5 8 2 0.58 0.36 0.21 o -4 8 2 50.65 48.20 1.06 o -3 8 2 25.83 23.18 0.48 o -2 8 2 206.57 199.45 2.43 o -1 8 2 382.82 361.42 3.62 o 0 8 2 91.53 84.41 1.70 o 1 8 2 382.82 358.97 4.26 o 2 8 2 206.57 195.82 2.14 o 3 8 2 25.83 23.01 0.56 o 4 8 2 50.65 47.19 1.67 o 5 8 2 0.58 0.20 0.23 o -5 9 2 1.15 0.58 0.25 o -4 9 2 6.57 4.31 0.28 o -3 9 2 1.53 2.59 0.27 o -2 9 2 17.39 17.71 0.39 o -1 9 2 83.66 74.80 1.23 o 0 9 2 285.10 291.81 4.53 o 1 9 2 83.66 75.08 0.53 o 2 9 2 17.39 18.08 0.40 o 3 9 2 1.53 2.38 0.27 o 4 9 2 6.57 4.27 0.38 o 5 9 2 1.15 0.30 0.22 o -4 10 2 18.37 16.57 0.35 o -3 10 2 13.29 15.24 0.58 o -2 10 2 16.00 17.65 0.44 o -1 10 2 91.18 90.08 0.87 o 0 10 2 9.56 8.65 0.36 o 1 10 2 91.18 89.81 1.15 o 2 10 2 16.00 18.25 0.36 o 3 10 2 13.29 15.13 0.33 o 4 10 2 18.37 17.55 0.90 o -4 11 2 1.36 0.22 0.22 o -3 11 2 34.59 32.76 0.43 o -2 11 2 46.13 45.96 0.60 o -1 11 2 5.38 6.49 0.35 o 0 11 2 12.49 14.32 0.51 o 1 11 2 5.38 5.10 0.31 o 2 11 2 46.13 46.85 0.46 o 3 11 2 34.59 33.01 0.48 o 4 11 2 1.36 0.58 0.26 o -4 12 2 5.09 2.60 0.60 o -3 12 2 42.54 48.26 0.75 o -2 12 2 29.72 32.23 0.35 o -1 12 2 89.91 97.71 1.37 o 0 12 2 105.14 109.21 1.86 o 1 12 2 89.91 94.46 1.74 o 2 12 2 29.72 31.28 0.57 o 3 12 2 42.54 48.49 0.43 o 4 12 2 5.09 2.38 0.56 o -4 13 2 1.99 0.30 0.56 o -3 13 2 7.36 5.74 0.26 o -2 13 2 14.85 15.88 0.51 o -1 13 2 0.13 0.00 0.22 o 0 13 2 82.70 84.72 2.59 o 1 13 2 0.13 0.13 0.39 o 2 13 2 14.85 15.05 0.31 o 3 13 2 7.36 5.98 0.29 o 4 13 2 1.99 0.38 0.53 o -3 14 2 0.53 0.22 0.22 o -2 14 2 11.51 11.40 0.40 o -1 14 2 22.89 27.74 0.78 o 0 14 2 96.79 116.23 4.70 o 1 14 2 22.89 28.64 0.53 o 2 14 2 11.51 12.68 0.47 o 3 14 2 0.53 -0.14 0.21 o -3 15 2 1.87 0.46 0.24 o -2 15 2 19.35 17.21 0.71 o -1 15 2 20.34 23.68 0.76 o 0 15 2 101.03 115.40 2.87 o 1 15 2 20.34 23.34 0.47 o 2 15 2 19.35 16.05 0.34 o 3 15 2 1.87 0.65 0.41 o -2 16 2 2.19 0.89 0.27 o -1 16 2 24.44 22.31 0.91 o 0 16 2 18.19 16.81 0.87 o 1 16 2 24.44 25.48 1.24 o 2 16 2 2.19 1.68 0.25 o -1 17 2 10.23 7.49 1.21 o 0 17 2 0.57 -0.06 0.26 o 1 17 2 10.23 5.97 0.97 o 1 0 3 96.08 103.61 2.21 o 2 0 3 12.84 13.31 0.87 o 3 0 3 6.06 5.00 0.76 o 4 0 3 229.79 232.81 2.18 o 5 0 3 0.02 0.30 0.54 o -5 1 3 4.83 6.76 0.60 o -4 1 3 70.05 77.45 1.10 o -3 1 3 609.16 612.93 10.34 o -2 1 3 275.95 271.35 7.19 o 2 1 3 275.95 283.21 6.87 o 3 1 3 609.16 621.90 22.89 o 4 1 3 70.05 76.61 2.21 o 5 1 3 4.83 5.72 0.53 o -5 2 3 71.15 73.21 3.53 o -4 2 3 1.47 1.76 0.54 o -3 2 3 1.83 2.02 0.58 o -2 2 3 663.88 652.47 31.59 o 0 2 3 1250.97 1482.57 7.21 o 2 2 3 663.88 679.59 3.81 o 3 2 3 1.83 2.23 0.74 o 4 2 3 1.47 1.64 0.60 o 5 2 3 71.15 86.16 2.90 o -5 3 3 29.96 30.48 0.75 o -4 3 3 40.70 42.22 1.07 o -3 3 3 1084.16 1122.01 13.42 o -2 3 3 410.90 396.98 5.63 o -1 3 3 288.61 299.56 3.03 o 1 3 3 288.62 307.11 8.74 o 2 3 3 410.90 404.51 11.12 o 3 3 3 1084.16 1118.67 23.22 o 4 3 3 40.70 41.72 1.21 o 5 3 3 29.96 32.42 2.53 o -5 4 3 27.82 28.45 1.64 o -4 4 3 98.76 104.88 2.64 o -3 4 3 19.59 19.56 0.46 o -2 4 3 265.73 247.56 1.82 o -1 4 3 825.74 813.78 16.58 o 0 4 3 14.62 15.87 1.23 o 1 4 3 825.74 830.32 24.87 o 2 4 3 265.73 247.25 7.64 o 3 4 3 19.59 18.11 0.61 o 4 4 3 98.76 101.77 2.55 o 5 4 3 27.82 33.19 1.23 o -5 5 3 9.14 8.82 0.72 o -4 5 3 100.20 100.56 2.21 o -3 5 3 3.71 4.31 0.36 o -1 5 3 1227.76 1270.29 11.43 o 0 5 3 427.45 384.32 7.83 o 1 5 3 1227.76 1259.65 14.98 o 2 5 3 1691.98 1741.78 4.66 o 3 5 3 3.71 4.21 0.46 o 4 5 3 100.20 88.70 9.97 o 5 5 3 9.14 9.52 0.45 o -5 6 3 21.16 10.06 4.17 o -4 6 3 132.09 129.16 3.51 o -3 6 3 59.30 58.37 0.79 o -2 6 3 412.89 386.24 3.17 o -1 6 3 328.67 323.14 3.34 o 0 6 3 235.47 255.12 4.50 o 1 6 3 328.67 328.37 2.87 o 2 6 3 412.89 389.43 3.11 o 3 6 3 59.30 57.14 0.93 o 4 6 3 132.09 127.26 4.09 o 5 6 3 21.16 16.83 6.26 o -5 7 3 8.02 4.31 2.21 o -4 7 3 51.69 52.75 1.08 o -3 7 3 144.77 142.50 1.99 o -2 7 3 143.32 138.92 0.68 o -1 7 3 78.39 69.82 0.79 o 0 7 3 270.32 275.58 4.90 o 1 7 3 78.39 71.87 0.62 o 2 7 3 143.32 141.91 1.60 o 3 7 3 144.77 141.67 1.72 o 4 7 3 51.69 49.67 2.13 o 5 7 3 8.02 4.39 1.65 o -5 8 3 0.95 0.67 0.22 o -4 8 3 10.68 10.39 0.35 o -3 8 3 22.26 25.10 0.41 o -2 8 3 191.99 192.92 0.74 o -1 8 3 80.34 80.15 0.92 o 0 8 3 118.54 99.10 1.44 o 1 8 3 80.34 81.45 0.87 o 2 8 3 191.99 198.53 2.62 o 3 8 3 22.26 24.92 0.61 o 4 8 3 10.68 10.78 0.68 o 5 8 3 0.95 0.54 0.35 o -5 9 3 3.01 1.59 0.38 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