#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012292.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_2012292_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 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 132.311 _cell_angle_gamma 90.000 _cell_length_a 15.3060 _cell_length_b 7.7880 _cell_length_c 16.4260 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7544 _[local]_cod_data_source_file bm1457Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' compound 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.64 _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 4 0 0 1346.23 1394.35 6.73 o 5 0 0 28.10 32.62 2.24 o 6 0 0 429.97 486.71 7.09 o 7 0 0 578.41 539.51 8.44 o 8 0 0 63.12 62.93 6.88 o 9 0 0 10.60 15.51 1.69 o 10 0 0 6.30 5.04 1.38 o 11 0 0 168.19 187.23 3.28 o 12 0 0 9.51 10.37 1.44 o 13 0 0 0.01 2.73 2.14 o 14 0 0 15.50 15.81 1.57 o 3 1 0 344.07 352.64 8.26 o 4 1 0 0.13 2.53 1.60 o 5 1 0 9.33 7.57 1.57 o 6 1 0 463.35 520.90 6.99 o 7 1 0 52.24 65.33 1.44 o 8 1 0 18.09 18.63 1.23 o 9 1 0 249.33 254.01 4.14 o 10 1 0 126.25 131.74 4.36 o 11 1 0 386.10 411.29 7.36 o 12 1 0 29.24 26.56 1.45 o 13 1 0 6.37 3.13 1.27 o 14 1 0 2.83 4.37 0.95 o 3 2 0 5.30 4.48 1.36 o 4 2 0 463.77 412.48 11.05 o 5 2 0 107.01 93.58 3.05 o 6 2 0 0.66 3.99 1.24 o 7 2 0 452.67 479.28 12.55 o 8 2 0 15.25 23.10 1.21 o 9 2 0 24.75 28.32 1.26 o 10 2 0 162.03 167.50 5.75 o 11 2 0 38.90 42.73 1.11 o 12 2 0 6.37 8.06 0.88 o 13 2 0 15.21 18.54 1.81 o 14 2 0 0.54 0.94 0.89 o 1 3 0 144.91 145.14 2.24 o 2 3 0 60.54 65.60 1.61 o 3 3 0 63.29 49.27 2.72 o 4 3 0 397.71 358.42 8.31 o 5 3 0 0.41 2.22 1.07 o 6 3 0 26.53 31.47 1.91 o 7 3 0 417.45 419.76 16.48 o 8 3 0 351.69 371.96 14.13 o 9 3 0 193.38 188.94 6.96 o 10 3 0 13.46 17.20 1.57 o 11 3 0 0.28 1.30 1.09 o 12 3 0 13.48 16.88 1.07 o 13 3 0 10.36 6.27 2.42 o 14 3 0 0.15 1.05 0.85 o 0 4 0 799.04 764.92 9.84 o 1 4 0 1068.35 997.62 11.06 o 2 4 0 17.76 18.91 1.52 o 3 4 0 1122.44 1042.92 26.98 o 4 4 0 10.84 13.11 1.25 o 5 4 0 78.31 73.07 1.47 o 6 4 0 0.01 -0.25 1.22 o 7 4 0 11.40 11.02 1.12 o 8 4 0 11.64 13.97 1.41 o 9 4 0 61.20 59.21 2.71 o 10 4 0 17.18 19.13 1.77 o 11 4 0 12.05 12.48 0.87 o 12 4 0 0.83 2.17 1.05 o 13 4 0 3.00 1.67 1.41 o 1 5 0 0.05 0.96 1.32 o 2 5 0 186.44 197.81 2.15 o 3 5 0 4.12 3.64 1.14 o 4 5 0 54.92 58.53 1.63 o 5 5 0 0.76 3.00 1.43 o 6 5 0 109.39 115.07 4.40 o 7 5 0 807.61 905.83 22.94 o 8 5 0 16.73 15.25 1.22 o 9 5 0 0.03 1.39 1.00 o 10 5 0 8.91 4.88 1.11 o 11 5 0 4.46 5.10 0.98 o 12 5 0 0.08 0.13 1.00 o 13 5 0 0.00 -1.42 2.14 o 0 6 0 31.66 32.31 1.96 o 1 6 0 4.16 2.96 1.20 o 2 6 0 0.27 1.62 1.18 o 3 6 0 29.89 29.44 1.18 o 4 6 0 108.62 116.33 3.12 o 5 6 0 128.04 149.19 4.13 o 6 6 0 0.07 -0.28 1.03 o 7 6 0 34.93 40.10 2.38 o 8 6 0 6.34 6.78 1.29 o 9 6 0 25.95 24.93 2.12 o 10 6 0 5.52 3.77 1.23 o 11 6 0 0.02 -0.78 1.17 o 12 6 0 1.56 2.33 0.97 o 1 7 0 13.29 10.36 1.21 o 2 7 0 17.96 15.97 1.23 o 3 7 0 74.44 73.58 2.73 o 4 7 0 0.41 -0.94 0.95 o 5 7 0 168.03 178.30 4.81 o 6 7 0 90.19 98.67 4.75 o 7 7 0 0.11 3.06 1.37 o 8 7 0 0.00 0.96 1.40 o 9 7 0 0.08 0.07 1.07 o 10 7 0 3.28 -0.10 1.12 o 0 8 0 13.37 15.35 1.85 o 1 8 0 14.55 14.64 1.13 o 2 8 0 11.60 12.54 1.09 o 3 8 0 0.10 0.95 0.85 o 4 8 0 3.61 2.28 0.85 o 5 8 0 24.49 22.84 1.76 o 6 8 0 36.71 49.12 3.11 o 7 8 0 10.13 14.09 1.26 o 8 8 0 3.36 4.00 1.53 o 9 8 0 8.31 1.79 2.00 o 1 9 0 0.43 1.79 1.22 o 2 9 0 0.87 0.93 1.39 o 3 9 0 2.24 2.60 0.95 o 4 9 0 14.12 17.51 1.71 o 5 9 0 2.09 2.04 1.16 o 6 9 0 0.04 -0.09 1.27 o 7 9 0 0.00 1.09 1.11 o 0 10 0 0.02 -0.21 1.97 o 1 10 0 0.99 2.48 1.06 o 2 10 0 0.37 1.28 0.96 o 3 10 0 1.81 -1.18 1.18 o -15 1 1 0.06 0.45 0.93 o -14 1 1 6.88 7.81 1.45 o -13 1 1 41.04 41.39 2.21 o -12 1 1 10.15 12.75 0.93 o -11 1 1 141.11 151.57 2.54 o -10 1 1 17.86 15.22 1.14 o -9 1 1 0.67 -1.00 1.68 o -8 1 1 39.33 51.07 1.46 o -7 1 1 101.76 106.77 2.39 o -6 1 1 355.96 334.06 15.09 o -5 1 1 116.38 106.69 1.87 o -4 1 1 976.60 1009.86 24.28 o -3 1 1 973.93 1033.31 33.55 o 2 1 1 1862.31 1972.73 40.24 o 3 1 1 947.48 919.44 7.76 o 4 1 1 748.83 755.80 12.28 o 5 1 1 0.05 0.58 1.32 o 6 1 1 433.24 483.25 8.50 o 7 1 1 62.61 60.63 1.45 o 8 1 1 224.19 237.71 4.33 o 9 1 1 258.05 284.85 3.94 o 10 1 1 288.89 309.20 3.60 o 11 1 1 0.36 0.90 0.95 o 12 1 1 11.76 12.03 0.96 o 13 1 1 3.01 2.57 1.62 o 14 1 1 0.11 -1.03 1.03 o -15 2 1 8.56 6.23 1.44 o -14 2 1 4.69 4.84 0.97 o -13 2 1 17.67 21.03 1.11 o -12 2 1 49.74 62.42 1.71 o -11 2 1 29.37 26.05 1.13 o -10 2 1 21.66 15.40 1.36 o -9 2 1 45.49 56.75 1.38 o -8 2 1 53.15 53.18 1.42 o -7 2 1 107.65 86.87 1.79 o -6 2 1 0.71 1.98 1.40 o -5 2 1 377.91 306.58 20.00 o -4 2 1 22.21 25.70 1.41 o -3 2 1 1306.59 1280.79 33.20 o -1 2 1 45.02 44.32 2.56 o 2 2 1 2099.21 2084.11 37.07 o 3 2 1 1251.30 1225.30 38.60 o 4 2 1 353.91 329.60 16.07 o 5 2 1 0.43 0.97 1.07 o 6 2 1 55.78 52.50 1.39 o 7 2 1 121.69 110.63 3.00 o 8 2 1 296.14 319.93 10.48 o 9 2 1 42.01 35.58 1.11 o 10 2 1 109.68 132.23 3.93 o 11 2 1 1.98 5.69 1.42 o 12 2 1 37.96 35.60 1.94 o 13 2 1 7.33 7.06 2.09 o -14 3 1 2.66 3.16 1.00 o -13 3 1 10.33 12.83 1.06 o -12 3 1 7.62 10.42 0.95 o -11 3 1 1.80 1.63 0.89 o -10 3 1 95.24 91.42 3.00 o -9 3 1 43.62 41.54 1.27 o -8 3 1 42.71 39.10 1.30 o -7 3 1 260.04 280.56 11.61 o -6 3 1 257.23 263.28 7.13 o -5 3 1 531.81 498.46 16.88 o -4 3 1 22.55 20.22 1.42 o -3 3 1 161.74 124.91 4.17 o -2 3 1 4.39 8.68 1.58 o -1 3 1 2708.33 2667.85 21.34 o 0 3 1 29.02 27.23 1.86 o 1 3 1 0.91 0.85 1.61 o 2 3 1 64.89 46.28 1.43 o 3 3 1 514.04 483.08 16.48 o 4 3 1 11.12 11.23 1.09 o 5 3 1 172.57 181.80 5.26 o 6 3 1 5.98 5.21 1.05 o 7 3 1 324.79 322.81 11.01 o 8 3 1 93.15 88.34 3.28 o 9 3 1 42.19 46.29 1.99 o 10 3 1 58.01 57.38 3.94 o 11 3 1 1.36 2.02 1.15 o 12 3 1 24.80 25.16 1.02 o 13 3 1 0.70 1.57 0.82 o -14 4 1 5.62 1.74 0.90 o -13 4 1 11.77 13.86 1.34 o -12 4 1 12.90 14.73 1.09 o -11 4 1 2.03 2.61 0.99 o -10 4 1 19.03 14.84 1.11 o -9 4 1 8.11 7.48 1.01 o -8 4 1 18.58 16.08 1.08 o -7 4 1 182.02 200.74 7.47 o -6 4 1 4.09 2.20 1.28 o -5 4 1 105.15 109.29 4.22 o -4 4 1 574.22 587.44 5.89 o -3 4 1 43.28 39.56 1.41 o -2 4 1 161.01 179.59 2.36 o -1 4 1 681.26 629.44 7.35 o 0 4 1 134.64 135.40 2.20 o 1 4 1 2430.13 2395.33 70.04 o 2 4 1 1391.96 1262.25 23.31 o 3 4 1 579.72 538.98 10.00 o 4 4 1 4.92 1.41 1.15 o 5 4 1 0.04 -1.14 1.14 o 6 4 1 20.28 18.61 1.03 o 7 4 1 105.64 106.31 4.35 o 8 4 1 225.26 225.08 11.28 o 9 4 1 15.20 16.35 0.93 o 10 4 1 2.37 2.25 0.79 o 11 4 1 0.13 -0.83 1.07 o 12 4 1 3.01 3.78 0.93 o 13 4 1 0.05 -0.59 1.13 o -13 5 1 1.67 0.09 1.40 o -12 5 1 0.64 1.63 0.89 o -11 5 1 17.19 23.64 1.47 o -10 5 1 1.99 3.82 1.02 o -9 5 1 3.10 5.75 1.48 o -8 5 1 591.29 659.18 27.51 o -7 5 1 0.30 -0.62 1.13 o -6 5 1 13.88 17.04 1.34 o -5 5 1 30.60 34.08 1.28 o -4 5 1 7.98 7.09 1.04 o -3 5 1 0.33 0.30 1.05 o -2 5 1 0.03 0.71 1.29 o -1 5 1 2.79 1.43 1.33 o 0 5 1 245.21 239.95 2.48 o 1 5 1 14.92 12.91 1.36 o 2 5 1 106.63 123.64 2.36 o 3 5 1 27.72 28.63 1.21 o 4 5 1 143.27 138.32 3.26 o 5 5 1 264.27 288.79 5.21 o 6 5 1 138.06 138.83 4.48 o 7 5 1 8.93 10.03 1.05 o 8 5 1 4.63 5.18 1.02 o 9 5 1 28.32 26.15 1.15 o 10 5 1 3.54 4.43 1.37 o 11 5 1 0.34 0.14 1.39 o 12 5 1 2.40 1.46 0.84 o -12 6 1 0.19 -0.47 1.14 o -11 6 1 3.70 3.53 1.70 o -10 6 1 5.16 5.49 1.80 o -9 6 1 18.62 15.79 2.31 o -8 6 1 73.61 87.35 4.79 o -7 6 1 51.68 57.10 2.26 o -6 6 1 145.69 163.66 3.10 o -5 6 1 6.64 9.25 1.17 o -4 6 1 6.76 6.12 1.10 o -3 6 1 51.17 47.58 1.21 o -2 6 1 51.39 54.64 1.65 o -1 6 1 16.96 20.71 1.29 o 0 6 1 7.84 9.27 1.20 o 1 6 1 3.30 4.53 1.25 o 2 6 1 30.07 29.31 1.17 o 3 6 1 1080.41 1144.67 24.02 o 4 6 1 47.03 47.06 1.55 o 5 6 1 53.86 60.26 1.83 o 6 6 1 108.84 114.72 3.94 o 7 6 1 9.50 9.50 1.13 o 8 6 1 1.54 1.32 0.98 o 9 6 1 1.28 1.22 1.07 o 10 6 1 11.94 9.83 2.34 o 11 6 1 2.69 1.88 0.99 o -11 7 1 0.22 2.05 1.28 o -10 7 1 2.35 1.63 1.16 o -9 7 1 1.56 -0.08 1.14 o -8 7 1 0.50 0.37 1.70 o -7 7 1 52.86 57.33 1.84 o -6 7 1 26.11 31.46 1.13 o -5 7 1 125.92 152.83 3.78 o -4 7 1 32.25 30.98 1.46 o -3 7 1 0.47 -0.95 0.95 o -2 7 1 0.13 -0.31 1.07 o -1 7 1 41.91 42.65 1.35 o 0 7 1 14.58 13.57 1.16 o 1 7 1 181.30 191.59 2.01 o 2 7 1 1.81 0.40 0.93 o 3 7 1 6.34 6.66 0.91 o 4 7 1 2.72 2.57 0.94 o 5 7 1 5.76 6.98 1.21 o 6 7 1 14.04 17.11 1.70 o 7 7 1 0.11 -0.44 1.03 o 8 7 1 3.77 2.07 1.12 o 9 7 1 2.48 1.87 1.02 o 10 7 1 0.48 1.59 1.28 o -10 8 1 0.71 0.26 2.46 o -9 8 1 0.24 0.80 1.02 o -8 8 1 4.71 4.33 1.20 o -7 8 1 3.03 1.82 1.05 o -6 8 1 2.73 3.00 1.13 o -5 8 1 1.07 0.78 0.96 o -4 8 1 19.29 19.75 0.95 o -3 8 1 4.64 5.02 1.19 o -2 8 1 0.02 0.80 1.54 o -1 8 1 0.47 0.12 1.01 o 0 8 1 3.59 3.58 1.07 o 1 8 1 16.59 15.08 1.70 o 2 8 1 2.67 2.64 0.99 o 3 8 1 0.75 1.66 1.26 o 4 8 1 1.89 1.92 0.96 o 5 8 1 2.40 3.72 1.43 o 6 8 1 0.04 -0.89 1.12 o 7 8 1 0.52 2.00 1.26 o 8 8 1 0.96 1.08 1.00 o -7 9 1 0.22 1.78 1.05 o -6 9 1 7.80 4.93 1.81 o -5 9 1 24.49 26.78 1.63 o -4 9 1 13.99 21.78 2.45 o -3 9 1 1.68 0.77 0.97 o -2 9 1 7.99 9.58 1.24 o -1 9 1 2.29 1.63 1.27 o 0 9 1 5.38 8.61 1.25 o 1 9 1 0.03 1.81 1.12 o 2 9 1 0.28 -0.97 0.97 o 3 9 1 0.85 -0.57 0.97 o 4 9 1 0.00 1.32 1.09 o 5 9 1 0.46 1.16 1.44 o 6 9 1 0.03 0.52 1.02 o -4 10 1 0.01 -0.61 0.96 o -3 10 1 0.29 -0.41 1.04 o -2 10 1 1.75 0.03 0.95 o -1 10 1 0.01 -0.62 1.09 o 0 10 1 0.75 0.37 1.09 o 1 10 1 0.12 2.47 0.96 o 2 10 1 3.20 1.25 1.00 o -16 0 2 0.10 -1.69 1.69 o -15 0 2 18.41 16.81 1.54 o -14 0 2 6.61 9.21 1.40 o -13 0 2 8.89 5.82 2.85 o -12 0 2 2.70 6.33 3.49 o -11 0 2 93.85 90.88 4.82 o -10 0 2 216.82 222.76 4.56 o -9 0 2 33.90 31.43 2.01 o -8 0 2 159.22 146.54 2.60 o -7 0 2 212.25 238.24 12.44 o -5 0 2 1029.15 1081.56 26.04 o 2 0 2 64.18 78.96 2.91 o 3 0 2 44.79 35.69 2.05 o 4 0 2 206.15 205.80 3.76 o 5 0 2 83.39 85.62 2.16 o 6 0 2 386.91 369.49 7.51 o 7 0 2 0.26 1.75 1.41 o 8 0 2 187.95 200.46 2.25 o 9 0 2 948.94 1009.22 9.23 o 10 0 2 102.14 116.86 1.89 o 11 0 2 165.10 157.46 4.94 o 12 0 2 17.07 16.42 2.20 o 13 0 2 13.55 8.06 1.44 o -15 1 2 13.76 15.64 1.57 o -14 1 2 9.57 12.72 1.37 o -13 1 2 14.47 18.71 1.03 o -12 1 2 0.00 -0.98 1.12 o -11 1 2 26.23 23.97 1.16 o -10 1 2 2.85 2.63 1.14 o -9 1 2 140.68 155.74 4.09 o -8 1 2 174.39 204.75 3.62 o -7 1 2 0.01 1.13 1.39 o -6 1 2 260.39 245.08 5.71 o -5 1 2 11.24 13.58 1.75 o -4 1 2 1364.81 1346.66 46.62 o 1 1 2 558.51 567.85 14.89 o 2 1 2 1374.39 1465.08 24.50 o 3 1 2 30.66 35.90 1.39 o 4 1 2 13.85 13.87 1.25 o 5 1 2 371.25 414.84 5.25 o 6 1 2 0.29 1.76 1.49 o 7 1 2 5.37 7.34 1.14 o 8 1 2 292.89 305.90 3.10 o 9 1 2 529.62 605.78 7.75 o 10 1 2 0.03 0.01 0.99 o 11 1 2 0.68 2.01 0.82 o 12 1 2 1.92 4.40 1.02 o 13 1 2 5.48 6.13 1.24 o -15 2 2 18.88 15.97 1.53 o -14 2 2 0.13 2.07 0.99 o -13 2 2 25.99 27.89 1.56 o -12 2 2 0.40 0.40 0.87 o -11 2 2 1.14 1.91 1.04 o -10 2 2 20.24 19.98 1.42 o -9 2 2 34.87 31.43 2.61 o -8 2 2 66.18 70.49 2.45 o -7 2 2 1496.21 1589.54 18.35 o -6 2 2 954.77 972.92 8.81 o -5 2 2 651.01 624.82 14.98 o -4 2 2 12.01 14.54 1.56 o -3 2 2 368.26 325.70 3.93 o -2 2 2 230.15 226.88 3.38 o 0 2 2 1103.04 1134.63 13.31 o 1 2 2 473.74 429.13 12.14 o 2 2 2 36.19 33.96 1.34 o 3 2 2 1497.60 1368.13 67.62 o 4 2 2 1381.32 1442.19 34.69 o 5 2 2 0.02 0.12 1.02 o 6 2 2 34.76 32.47 1.46 o 7 2 2 216.08 216.84 6.13 o 8 2 2 271.45 290.15 9.00 o 9 2 2 52.92 55.68 2.84 o 10 2 2 15.03 14.17 1.02 o 11 2 2 68.97 85.36 3.51 o 12 2 2 23.39 22.58 2.36 o 13 2 2 0.02 1.37 0.84 o -15 3 2 0.03 2.65 0.89 o -14 3 2 1.70 5.12 2.61 o -13 3 2 2.70 1.77 1.02 o -12 3 2 0.68 2.65 0.88 o -11 3 2 2.18 2.69 1.03 o -10 3 2 129.16 117.03 2.68 o -9 3 2 120.59 143.59 3.81 o -8 3 2 111.95 103.76 4.75 o -7 3 2 202.42 173.50 6.30 o -6 3 2 39.86 32.94 1.33 o -5 3 2 83.30 81.49 2.29 o -4 3 2 971.32 803.14 33.41 o -3 3 2 124.38 106.32 3.60 o -2 3 2 63.40 49.63 1.82 o -1 3 2 242.22 252.95 2.76 o 0 3 2 1181.96 1151.80 23.26 o 1 3 2 1487.73 1282.59 43.33 o 2 3 2 1928.63 1855.88 94.99 o 3 3 2 32.43 24.69 1.39 o 4 3 2 201.58 196.59 4.05 o 5 3 2 17.14 13.63 0.97 o 6 3 2 0.20 0.02 0.94 o 7 3 2 48.49 51.09 2.64 o 8 3 2 1.12 1.15 0.90 o 9 3 2 19.97 17.66 0.92 o 10 3 2 60.76 64.36 2.65 o 11 3 2 1.67 3.41 1.04 o 12 3 2 13.92 15.05 1.49 o -14 4 2 6.40 5.57 1.26 o -13 4 2 0.28 0.40 0.96 o -12 4 2 10.36 9.45 0.95 o -11 4 2 11.63 14.12 0.87 o -10 4 2 166.81 180.11 7.30 o -9 4 2 1.29 1.42 0.95 o -8 4 2 0.12 -0.49 1.04 o -7 4 2 149.13 150.15 5.89 o -6 4 2 38.91 42.51 1.46 o -5 4 2 376.95 387.31 8.12 o -4 4 2 84.06 76.03 1.59 o -3 4 2 4.86 3.55 1.46 o -2 4 2 10.62 9.33 1.54 o -1 4 2 54.90 53.94 1.72 o 0 4 2 225.09 192.93 3.08 o 1 4 2 1552.76 1512.51 34.01 o 2 4 2 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