#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223450.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_2223450_Fobs loop_ _publ_author_name 'Lian, Chaomei' 'Lu, Pingping' 'Zhu, Yulin' _publ_section_title ; 7-Bromo-4-(7-bromo-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-3,3-dimethyl-2,3-dihydroxanthen-1(4H)-one ethanol solvate ; _journal_coeditor_code JH2097 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2448 _journal_volume 65 _journal_year 2009 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.0163 _cell_length_b 10.2459 _cell_length_c 18.7395 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file jh2097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081225_5 in Pca2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.48 _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+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 0 0 -22 102.10 182.92 67.26 o 2 0 -22 93.81 141.57 49.90 o 4 0 -22 3.71 2.57 73.17 o 0 1 -22 4.17 23.93 68.73 o 1 1 -22 46.19 35.10 32.78 o 2 1 -22 37.25 -11.92 33.76 o 3 1 -22 32.91 -10.65 33.90 o 4 1 -22 9.68 33.32 35.43 o 0 2 -22 67.18 62.76 58.44 o 1 2 -22 10.99 -4.26 33.99 o 2 2 -22 56.76 79.92 35.16 o 3 2 -22 162.61 229.15 37.25 o 0 3 -22 95.95 94.46 51.00 o 2 0 -21 49.10 171.83 47.63 o 4 0 -21 66.93 72.41 66.08 o 6 0 -21 22.00 152.05 53.73 o 1 1 -21 117.86 129.47 32.68 o 2 1 -21 69.51 79.08 31.79 o 3 1 -21 24.68 18.71 38.71 o 4 1 -21 206.82 183.40 35.13 o 5 1 -21 64.19 44.76 33.97 o 6 1 -21 48.78 50.24 35.25 o 1 2 -21 115.77 203.17 37.29 o 2 2 -21 3.11 -6.30 31.02 o 3 2 -21 20.03 35.50 27.99 o 4 2 -21 96.72 76.24 34.94 o 5 2 -21 214.63 162.55 37.23 o 6 2 -21 218.05 208.05 54.64 o 1 3 -21 77.71 100.80 33.11 o 2 3 -21 113.85 88.08 30.23 o 3 3 -21 11.14 -36.26 29.18 o 4 3 -21 69.30 119.91 31.90 o 5 3 -21 6.48 31.97 32.60 o 1 4 -21 25.90 58.88 36.33 o 2 4 -21 180.06 244.19 36.78 o 3 4 -21 12.97 59.56 31.69 o 0 0 -20 1250.73 1132.17 101.98 o 2 0 -20 7.72 -35.13 73.53 o 4 0 -20 42.02 9.89 41.27 o 6 0 -20 481.61 477.81 58.55 o 8 0 -20 14.38 -23.92 50.24 o 0 1 -20 45.69 55.39 42.62 o 1 1 -20 165.23 158.46 42.83 o 2 1 -20 162.28 189.64 32.80 o 3 1 -20 38.01 -15.48 29.16 o 4 1 -20 202.20 277.57 47.79 o 5 1 -20 83.82 98.67 34.08 o 6 1 -20 25.33 6.72 33.01 o 7 1 -20 34.45 17.93 34.81 o 8 1 -20 34.07 59.47 36.98 o 0 2 -20 54.99 30.54 40.56 o 1 2 -20 2.64 22.62 30.45 o 2 2 -20 87.47 93.43 29.09 o 3 2 -20 590.83 622.17 36.31 o 4 2 -20 44.50 37.77 27.77 o 5 2 -20 101.95 98.24 30.89 o 6 2 -20 28.92 -4.34 29.93 o 7 2 -20 16.71 -31.41 29.07 o 8 2 -20 135.48 115.95 32.81 o 0 3 -20 18.66 162.21 46.14 o 1 3 -20 62.61 74.81 29.04 o 2 3 -20 24.18 29.91 26.54 o 3 3 -20 9.31 -23.23 27.68 o 4 3 -20 76.88 112.04 29.49 o 5 3 -20 137.17 91.73 28.40 o 6 3 -20 64.86 112.47 37.22 o 7 3 -20 164.36 165.39 33.56 o 0 4 -20 154.40 148.63 56.30 o 1 4 -20 281.41 281.83 30.90 o 2 4 -20 106.20 122.21 29.97 o 3 4 -20 60.07 25.28 28.37 o 4 4 -20 29.19 10.54 29.38 o 5 4 -20 98.91 90.84 31.81 o 6 4 -20 158.11 167.58 32.77 o 0 5 -20 88.50 33.24 49.67 o 1 5 -20 37.08 68.12 31.23 o 2 5 -20 84.17 103.96 31.54 o 3 5 -20 188.48 223.68 33.74 o 4 5 -20 37.33 69.39 31.46 o 2 0 -19 30.03 23.09 39.31 o 4 0 -19 47.90 55.78 41.52 o 6 0 -19 213.38 245.38 49.89 o 8 0 -19 83.35 68.19 62.78 o 1 1 -19 574.98 539.17 34.07 o 2 1 -19 1197.63 1126.95 44.23 o 3 1 -19 62.31 78.17 25.68 o 4 1 -19 181.70 158.47 31.37 o 5 1 -19 95.60 139.97 31.10 o 6 1 -19 40.97 81.38 31.31 o 7 1 -19 310.67 251.21 35.44 o 8 1 -19 191.11 215.66 36.14 o 9 1 -19 168.87 184.33 37.60 o 1 2 -19 20.32 12.78 25.05 o 2 2 -19 3.90 39.73 25.50 o 3 2 -19 12.26 7.84 24.62 o 4 2 -19 29.87 6.28 25.66 o 5 2 -19 10.73 25.08 26.30 o 6 2 -19 38.27 54.02 28.04 o 7 2 -19 124.33 196.51 30.93 o 8 2 -19 32.02 37.10 30.30 o 9 2 -19 27.03 21.06 43.95 o 1 3 -19 193.85 214.28 28.69 o 2 3 -19 159.16 92.49 27.06 o 3 3 -19 12.14 53.75 25.46 o 4 3 -19 198.57 213.63 30.26 o 5 3 -19 264.59 222.06 31.75 o 6 3 -19 39.42 29.68 28.01 o 7 3 -19 45.80 42.67 30.72 o 8 3 -19 286.98 322.05 51.53 o 1 4 -19 39.79 87.51 28.78 o 2 4 -19 22.29 3.62 27.43 o 3 4 -19 104.05 87.87 29.55 o 4 4 -19 81.29 54.72 29.08 o 5 4 -19 123.11 139.28 30.33 o 6 4 -19 76.92 121.32 30.97 o 7 4 -19 64.85 -36.99 49.01 o 8 4 -19 7.72 -7.82 60.61 o 1 5 -19 319.43 358.51 37.19 o 2 5 -19 1.60 -42.16 31.39 o 3 5 -19 56.59 26.49 28.53 o 4 5 -19 113.81 96.31 30.96 o 5 5 -19 242.19 325.20 42.99 o 6 5 -19 2.47 34.43 55.24 o 1 6 -19 142.44 138.74 31.63 o 2 6 -19 14.09 -12.69 30.82 o 3 6 -19 32.15 -6.33 34.35 o 4 6 -19 95.53 160.03 36.24 o 0 0 -18 358.76 390.77 60.16 o 2 0 -18 429.54 413.75 100.31 o 4 0 -18 408.82 357.60 47.57 o 6 0 -18 329.17 291.19 58.25 o 8 0 -18 423.50 477.55 55.54 o 10 0 -18 190.32 178.70 74.52 o 0 1 -18 603.04 585.63 55.85 o 1 1 -18 15.83 6.51 22.59 o 2 1 -18 22.82 -13.98 22.68 o 3 1 -18 392.85 389.95 28.27 o 4 1 -18 169.15 228.43 26.73 o 5 1 -18 3.68 -11.54 24.56 o 6 1 -18 170.69 128.25 27.03 o 7 1 -18 6.12 21.45 25.99 o 8 1 -18 144.83 168.58 29.80 o 9 1 -18 228.54 202.73 30.98 o 10 1 -18 99.04 98.26 45.34 o 0 2 -18 124.16 135.86 39.77 o 1 2 -18 181.75 121.90 25.07 o 2 2 -18 57.29 51.85 24.32 o 3 2 -18 213.21 287.56 30.17 o 4 2 -18 197.74 213.21 26.27 o 5 2 -18 418.05 398.36 29.64 o 6 2 -18 32.33 -0.37 25.83 o 7 2 -18 120.43 80.33 28.68 o 8 2 -18 54.28 38.23 27.95 o 9 2 -18 178.38 189.53 43.47 o 10 2 -18 48.12 35.75 57.44 o 0 3 -18 601.21 580.67 56.71 o 1 3 -18 21.12 12.81 23.45 o 2 3 -18 175.35 221.73 26.91 o 3 3 -18 184.51 161.96 26.30 o 4 3 -18 236.50 310.63 59.85 o 5 3 -18 98.78 64.95 26.41 o 6 3 -18 364.59 412.96 32.66 o 7 3 -18 12.76 -13.92 26.76 o 8 3 -18 0.88 -3.32 40.60 o 9 3 -18 18.37 38.07 55.09 o 10 3 -18 31.69 35.42 54.97 o 0 4 -18 465.11 432.05 40.68 o 1 4 -18 1.28 -24.80 25.44 o 2 4 -18 126.53 114.07 26.66 o 3 4 -18 42.97 81.47 26.22 o 4 4 -18 43.31 26.07 33.75 o 5 4 -18 44.48 17.81 26.08 o 6 4 -18 142.96 186.46 35.96 o 7 4 -18 84.61 45.22 49.19 o 8 4 -18 64.74 30.21 51.31 o 9 4 -18 142.44 201.36 58.50 o 0 5 -18 41.89 111.60 36.74 o 1 5 -18 92.52 114.93 30.74 o 2 5 -18 2.49 27.72 27.07 o 3 5 -18 208.64 216.84 30.77 o 4 5 -18 53.68 78.46 29.08 o 5 5 -18 190.15 206.90 34.32 o 6 5 -18 63.88 101.30 124.51 o 7 5 -18 64.43 120.00 55.46 o 8 5 -18 57.48 94.74 78.83 o 0 6 -18 54.53 60.76 48.21 o 1 6 -18 191.72 172.07 31.35 o 2 6 -18 21.07 15.58 27.50 o 3 6 -18 131.07 182.21 41.55 o 4 6 -18 33.14 2.64 34.29 o 5 6 -18 119.07 103.14 38.52 o 6 6 -18 29.16 79.00 50.65 o 0 7 -18 60.11 12.15 63.81 o 1 7 -18 2.75 -37.47 46.64 o 2 7 -18 30.31 61.74 40.54 o 3 7 -18 72.58 47.27 34.11 o 4 7 -18 47.25 7.20 42.16 o 2 0 -17 738.73 684.06 39.30 o 4 0 -17 1238.00 1053.21 69.97 o 6 0 -17 220.81 217.18 44.77 o 8 0 -17 225.08 339.89 47.89 o 10 0 -17 269.15 263.44 52.71 o 1 1 -17 41.46 84.10 21.75 o 2 1 -17 518.94 485.30 28.18 o 3 1 -17 43.10 76.57 21.82 o 4 1 -17 272.54 274.42 25.37 o 5 1 -17 309.20 309.44 26.67 o 6 1 -17 286.88 332.57 36.98 o 7 1 -17 152.99 178.69 27.16 o 8 1 -17 61.87 59.64 32.04 o 9 1 -17 209.72 195.85 34.35 o 10 1 -17 370.89 376.74 45.26 o 11 1 -17 35.33 -67.76 52.45 o 1 2 -17 1074.90 1085.13 47.75 o 2 2 -17 484.29 509.67 39.15 o 3 2 -17 124.01 84.31 24.61 o 4 2 -17 273.12 250.24 26.15 o 5 2 -17 872.84 895.12 38.95 o 6 2 -17 34.21 45.16 23.83 o 7 2 -17 292.97 320.63 28.83 o 8 2 -17 65.34 102.81 27.61 o 9 2 -17 95.74 120.13 39.32 o 10 2 -17 9.44 50.55 47.78 o 11 2 -17 122.39 -12.79 57.21 o 1 3 -17 203.33 168.53 24.67 o 2 3 -17 626.40 687.86 33.87 o 3 3 -17 66.26 52.23 23.79 o 4 3 -17 546.77 551.50 31.78 o 5 3 -17 130.12 108.48 25.40 o 6 3 -17 97.42 49.93 26.04 o 7 3 -17 290.58 317.91 34.25 o 8 3 -17 93.71 92.15 39.74 o 9 3 -17 66.94 50.25 53.19 o 10 3 -17 143.89 164.15 55.03 o 11 3 -17 21.66 34.62 56.39 o 1 4 -17 94.88 54.17 26.22 o 2 4 -17 776.09 823.48 37.35 o 3 4 -17 120.21 119.89 25.90 o 4 4 -17 674.08 696.40 36.52 o 5 4 -17 10.18 22.90 25.04 o 6 4 -17 404.66 421.71 31.53 o 7 4 -17 159.06 114.03 55.72 o 8 4 -17 322.11 335.08 55.69 o 9 4 -17 3.46 35.75 51.68 o 10 4 -17 20.85 56.38 86.31 o 1 5 -17 77.68 98.36 27.16 o 2 5 -17 109.25 100.15 26.22 o 3 5 -17 167.85 185.53 28.77 o 4 5 -17 13.52 54.68 27.74 o 5 5 -17 84.07 98.29 30.81 o 6 5 -17 4.22 33.84 35.69 o 7 5 -17 506.31 621.60 51.64 o 8 5 -17 2.74 -10.20 39.52 o 9 5 -17 100.22 178.97 47.04 o 1 6 -17 83.34 102.94 30.29 o 2 6 -17 137.09 162.86 32.72 o 3 6 -17 110.14 119.40 27.99 o 4 6 -17 44.48 40.90 28.13 o 5 6 -17 121.21 94.42 29.03 o 6 6 -17 123.25 81.82 38.58 o 7 6 -17 235.79 240.89 44.68 o 8 6 -17 15.57 52.47 43.77 o 1 7 -17 85.28 79.81 34.47 o 2 7 -17 0.55 21.48 33.62 o 3 7 -17 66.34 148.26 33.29 o 4 7 -17 180.41 201.00 35.53 o 5 7 -17 72.03 67.85 39.49 o 6 7 -17 24.73 29.60 43.05 o 1 8 -17 151.05 276.95 39.59 o 2 8 -17 54.20 40.93 36.48 o 0 0 -16 1676.50 1598.45 112.27 o 2 0 -16 720.17 737.05 40.75 o 4 0 -16 1211.09 1161.79 55.03 o 6 0 -16 476.48 478.27 37.24 o 8 0 -16 349.53 424.43 37.58 o 10 0 -16 125.70 77.86 38.23 o 0 1 -16 997.25 1030.60 62.53 o 1 1 -16 556.43 553.30 27.58 o 2 1 -16 259.15 299.05 23.32 o 3 1 -16 704.84 763.89 32.21 o 4 1 -16 385.93 392.66 26.03 o 5 1 -16 98.74 139.34 23.61 o 6 1 -16 454.80 453.89 28.36 o 7 1 -16 832.80 864.64 47.74 o 8 1 -16 132.50 155.10 34.50 o 9 1 -16 204.39 233.97 29.15 o 10 1 -16 99.41 96.45 38.74 o 11 1 -16 245.36 200.96 110.13 o 12 1 -16 141.22 111.82 79.60 o 0 2 -16 479.35 411.18 46.38 o 1 2 -16 91.06 78.34 22.52 o 2 2 -16 94.91 102.73 21.62 o 3 2 -16 548.77 594.21 30.31 o 4 2 -16 93.82 93.83 22.80 o 5 2 -16 611.13 627.02 30.90 o 6 2 -16 0.83 18.08 23.40 o 7 2 -16 272.97 258.07 26.86 o 8 2 -16 719.83 750.55 35.82 o 9 2 -16 479.62 481.10 43.73 o 10 2 -16 15.55 -31.89 50.14 o 11 2 -16 115.48 85.47 55.19 o 12 2 -16 0.83 -22.59 88.52 o 0 3 -16 1104.69 1050.50 52.51 o 1 3 -16 376.44 373.94 26.74 o 2 3 -16 525.75 546.27 32.10 o 3 3 -16 473.62 428.08 31.42 o 4 3 -16 1029.87 1070.46 40.38 o 5 3 -16 67.94 98.82 24.50 o 6 3 -16 380.55 367.36 28.97 o 7 3 -16 292.02 328.55 38.37 o 8 3 -16 422.63 403.85 50.67 o 9 3 -16 157.59 151.62 40.30 o 10 3 -16 163.63 183.32 43.72 o 11 3 -16 1.15 12.09 43.92 o 12 3 -16 389.46 434.68 55.08 o 0 4 -16 300.03 322.83 34.27 o 1 4 -16 75.77 127.40 24.16 o 2 4 -16 6.28 -32.70 21.80 o 3 4 -16 587.28 583.23 31.35 o 4 4 -16 219.48 187.04 23.65 o 5 4 -16 0.44 4.00 22.94 o 6 4 -16 277.02 274.63 27.91 o 7 4 -16 4.24 8.65 27.90 o 8 4 -16 373.34 376.85 41.77 o 9 4 -16 1.27 -49.63 37.08 o 10 4 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144.92 34.68 o 4 8 -16 47.36 8.84 37.78 o 5 8 -16 168.05 190.49 41.47 o 2 0 -15 4209.50 4129.30 159.85 o 4 0 -15 2443.11 2304.94 82.98 o 6 0 -15 392.94 410.39 34.06 o 8 0 -15 448.24 525.70 43.72 o 10 0 -15 202.19 292.33 44.55 o 12 0 -15 267.60 266.16 79.09 o 1 1 -15 1176.27 1155.51 36.36 o 2 1 -15 1328.79 1233.36 38.22 o 3 1 -15 557.98 562.42 24.39 o 4 1 -15 226.94 245.49 26.49 o 5 1 -15 23.34 20.85 23.26 o 6 1 -15 325.19 295.07 23.55 o 7 1 -15 139.38 187.37 24.71 o 8 1 -15 181.37 214.96 26.00 o 9 1 -15 58.00 82.60 25.81 o 10 1 -15 272.21 273.34 39.36 o 11 1 -15 348.59 330.74 56.87 o 12 1 -15 11.65 7.79 51.69 o 13 1 -15 64.62 -31.54 60.74 o 1 2 -15 1002.32 926.04 41.03 o 2 2 -15 605.48 651.50 29.15 o 3 2 -15 121.22 151.16 22.10 o 4 2 -15 56.72 33.41 20.00 o 5 2 -15 768.26 737.42 32.49 o 6 2 -15 1280.67 1302.58 49.46 o 7 2 -15 1526.28 1645.81 49.57 o 8 2 -15 473.08 443.27 27.45 o 9 2 -15 55.46 48.36 29.59 o 10 2 -15 23.15 0.15 38.72 o 11 2 -15 405.28 413.82 48.10 o 12 2 -15 24.07 -20.18 45.34 o 13 2 -15 220.52 241.68 64.16 o 1 3 -15 356.50 362.89 25.09 o 2 3 -15 252.46 213.84 24.34 o 3 3 -15 1275.02 1252.11 39.81 o 4 3 -15 871.11 865.34 37.87 o 5 3 -15 59.69 37.16 19.55 o 6 3 -15 417.17 483.77 29.07 o 7 3 -15 217.13 216.03 22.74 o 8 3 -15 302.43 340.49 31.88 o 9 3 -15 278.91 289.49 40.41 o 10 3 -15 540.21 559.38 48.34 o 11 3 -15 14.70 4.39 40.29 o 12 3 -15 34.45 65.94 57.84 o 1 4 -15 309.03 320.95 21.06 o 2 4 -15 1263.98 1247.50 40.86 o 3 4 -15 508.70 563.28 26.60 o 4 4 -15 334.59 325.92 23.49 o 5 4 -15 141.65 144.76 22.02 o 6 4 -15 315.86 313.72 26.27 o 7 4 -15 152.23 215.36 25.37 o 8 4 -15 464.30 413.49 44.01 o 9 4 -15 11.35 26.10 36.99 o 10 4 -15 561.51 622.51 77.57 o 11 4 -15 17.29 11.24 42.95 o 12 4 -15 137.29 109.40 68.07 o 1 5 -15 947.79 987.51 33.92 o 2 5 -15 304.63 332.91 24.22 o 3 5 -15 187.44 175.75 22.73 o 4 5 -15 6.94 16.67 23.09 o 5 5 -15 622.69 705.80 34.58 o 6 5 -15 212.61 220.39 27.45 o 7 5 -15 151.38 215.63 39.70 o 8 5 -15 17.36 -3.93 36.73 o 9 5 -15 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