#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012475.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_2012475_Fobs loop_ _publ_author_name 'Masci, Bernardo' 'Nierlich, Martine' 'Thu\'ery, Pierre' _publ_section_title ; 2,3,6,7-Tetrahydroxy-9,10-dimethyl-9,10-dihydro-9,10-ethanoanthracene bis(1,4-dioxane) solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o86 _journal_page_last o87 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.630 _cell_angle_gamma 90.000 _cell_length_a 25.6848 _cell_length_b 9.7131 _cell_length_c 10.5531 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8203 _[local]_cod_data_source_file av1094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (I) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.34 _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+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 7229.33 6694.92 306.87 o 8 0 0 2056.68 1912.03 76.95 o 10 0 0 8629.11 8582.85 416.22 o 12 0 0 60.70 22.26 19.75 o 14 0 0 695.62 702.14 34.18 o 16 0 0 3144.46 3349.77 142.04 o 18 0 0 279.88 291.28 29.04 o 20 0 0 4685.66 4984.98 179.45 o 22 0 0 4967.21 5255.70 282.19 o 24 0 0 28.84 46.26 43.54 o 26 0 0 40.21 30.87 25.80 o 28 0 0 220.47 218.85 54.56 o 3 1 0 115.61 142.74 7.72 o 5 1 0 6183.88 5896.66 189.01 o 7 1 0 5881.82 5255.02 167.95 o 9 1 0 1238.72 1419.70 48.63 o 11 1 0 1576.32 1623.19 54.22 o 13 1 0 2257.76 2243.62 68.15 o 15 1 0 28.67 23.95 11.44 o 17 1 0 639.39 635.66 21.90 o 19 1 0 698.80 674.11 47.67 o 21 1 0 6313.26 6492.99 211.37 o 23 1 0 1148.79 1121.92 68.24 o 25 1 0 1100.94 1179.55 116.18 o 27 1 0 54.19 121.07 54.81 o 29 1 0 152.09 56.97 48.37 o 0 2 0 13034.06 11798.77 480.25 o 4 2 0 12837.08 11567.26 382.28 o 6 2 0 2183.24 2040.82 61.18 o 8 2 0 5033.30 4715.63 134.71 o 10 2 0 1272.27 1174.93 37.44 o 12 2 0 3590.46 3575.63 97.29 o 14 2 0 76.17 92.43 12.83 o 16 2 0 11.01 27.46 12.17 o 18 2 0 3896.72 3875.56 127.67 o 20 2 0 567.63 597.65 22.55 o 22 2 0 44.13 96.14 21.47 o 24 2 0 417.78 401.91 26.58 o 26 2 0 13.56 1.06 18.19 o 28 2 0 86.89 70.40 20.25 o 1 3 0 2849.90 2869.50 104.23 o 3 3 0 15042.70 13561.74 438.33 o 5 3 0 16970.17 15605.98 375.61 o 7 3 0 2253.52 2335.94 75.81 o 9 3 0 1359.81 1265.06 53.74 o 11 3 0 5511.04 5692.77 159.12 o 13 3 0 373.36 320.83 17.71 o 15 3 0 703.34 725.41 38.09 o 17 3 0 256.55 282.12 26.79 o 19 3 0 3690.46 3652.53 187.63 o 21 3 0 5.30 29.00 18.94 o 23 3 0 299.35 268.33 20.64 o 25 3 0 21.98 24.14 19.48 o 27 3 0 995.21 948.55 63.38 o 0 4 0 161.09 116.24 10.62 o 2 4 0 3024.74 2782.82 76.85 o 4 4 0 10051.30 9550.76 314.57 o 6 4 0 9393.79 8838.82 262.88 o 8 4 0 2442.80 2314.10 70.41 o 10 4 0 1047.25 972.85 36.91 o 12 4 0 7.03 -0.98 10.50 o 14 4 0 150.55 110.75 13.31 o 16 4 0 1581.77 1427.86 95.66 o 18 4 0 25.27 21.98 14.32 o 20 4 0 41.06 61.15 13.91 o 22 4 0 112.25 162.51 18.08 o 24 4 0 10.49 24.92 14.06 o 26 4 0 645.82 601.62 47.91 o 1 5 0 1086.44 1144.49 34.72 o 3 5 0 1223.09 1294.56 35.38 o 5 5 0 4974.03 4491.72 139.28 o 7 5 0 366.01 336.94 16.04 o 9 5 0 1.72 15.24 8.63 o 11 5 0 95.78 69.27 13.01 o 13 5 0 1889.92 1954.96 75.84 o 15 5 0 1925.08 2050.66 91.58 o 17 5 0 3780.47 3836.96 131.98 o 19 5 0 6.29 37.65 16.42 o 21 5 0 118.27 96.31 16.75 o 23 5 0 421.93 354.37 24.48 o 25 5 0 286.43 233.08 27.36 o 0 6 0 1123.22 1246.73 83.31 o 2 6 0 976.56 939.04 30.92 o 4 6 0 49.45 49.39 11.26 o 6 6 0 1787.18 1762.35 53.19 o 8 6 0 14204.35 14950.78 464.85 o 10 6 0 404.71 392.67 22.77 o 12 6 0 207.20 159.70 39.18 o 14 6 0 5302.61 5540.71 231.54 o 16 6 0 68.09 84.68 27.93 o 18 6 0 29.51 33.91 11.98 o 20 6 0 14.78 -8.17 10.48 o 22 6 0 97.06 79.42 17.28 o 24 6 0 306.71 351.83 22.88 o 1 7 0 1484.41 1463.32 64.16 o 3 7 0 1505.42 1491.38 57.11 o 5 7 0 105.56 97.32 12.22 o 7 7 0 820.95 837.59 29.57 o 9 7 0 109.46 111.92 10.92 o 11 7 0 1493.01 1620.34 53.66 o 13 7 0 766.31 788.84 50.58 o 15 7 0 490.20 487.59 24.10 o 17 7 0 246.25 313.95 21.93 o 19 7 0 3.69 2.18 15.63 o 21 7 0 128.16 180.51 20.27 o 23 7 0 92.33 97.14 23.17 o 0 8 0 1753.98 1665.44 86.00 o 2 8 0 1778.78 1712.52 56.70 o 4 8 0 1242.32 1240.35 41.28 o 6 8 0 519.01 577.87 43.03 o 8 8 0 1236.45 1280.98 43.06 o 10 8 0 6572.61 7047.37 220.17 o 12 8 0 2270.99 2374.68 74.61 o 14 8 0 25.73 37.20 27.97 o 16 8 0 45.21 61.98 12.50 o 18 8 0 5.66 29.49 19.20 o 20 8 0 148.29 142.14 18.52 o 1 9 0 39.60 74.51 15.41 o 3 9 0 2619.95 2444.38 79.07 o 5 9 0 161.54 143.18 14.10 o 7 9 0 69.09 88.63 18.29 o 9 9 0 37.17 42.14 19.08 o 11 9 0 1150.11 1252.37 72.59 o 13 9 0 18.48 -3.75 11.31 o 15 9 0 563.46 569.51 46.25 o 17 9 0 21.38 29.53 31.87 o 0 10 0 433.92 481.60 32.25 o 2 10 0 68.30 66.01 14.85 o 4 10 0 71.29 94.65 18.95 o 6 10 0 76.16 84.14 13.56 o 8 10 0 6.86 14.89 12.77 o 10 10 0 351.32 340.74 45.49 o 12 10 0 1.83 -5.01 16.70 o 14 10 0 99.99 112.15 20.38 o 1 11 0 0.83 36.55 13.30 o 3 11 0 1.19 -11.91 24.86 o 5 11 0 30.15 33.83 17.98 o 7 11 0 161.47 161.18 18.91 o 9 11 0 705.75 629.62 34.03 o -29 1 1 137.57 119.79 23.61 o -27 1 1 82.11 73.61 20.00 o -25 1 1 17.65 59.41 28.28 o -23 1 1 2765.14 2941.18 94.47 o -21 1 1 5562.59 5752.07 183.83 o -19 1 1 1106.73 1156.06 38.12 o -17 1 1 445.65 459.38 18.17 o -15 1 1 296.05 353.02 15.18 o -13 1 1 561.26 512.27 17.92 o -11 1 1 961.08 836.04 28.95 o -9 1 1 240.08 266.29 14.74 o -7 1 1 835.29 790.20 26.62 o -5 1 1 4500.80 4174.24 138.38 o -3 1 1 12885.21 11594.02 449.66 o 3 1 1 100.46 119.66 11.93 o 5 1 1 112.01 89.72 8.35 o 7 1 1 273.03 304.21 12.83 o 9 1 1 622.73 694.24 25.92 o 11 1 1 58.46 50.87 7.89 o 13 1 1 6.09 11.96 11.68 o 15 1 1 31.91 60.06 13.58 o 17 1 1 1.12 -4.66 15.17 o 19 1 1 936.81 892.68 42.55 o 21 1 1 253.11 272.44 29.31 o 23 1 1 70.49 85.50 18.92 o 25 1 1 102.77 119.20 16.07 o 27 1 1 25.61 41.44 18.37 o -28 2 1 532.45 461.21 38.58 o -26 2 1 994.07 939.16 44.47 o -24 2 1 60.52 88.36 16.31 o -22 2 1 1963.20 2114.90 66.78 o -20 2 1 219.46 257.59 19.05 o -18 2 1 1171.78 1250.40 40.76 o -16 2 1 176.69 214.09 15.75 o -14 2 1 1675.96 1693.43 60.76 o -12 2 1 1476.77 1667.08 61.62 o -10 2 1 557.55 563.26 18.12 o -8 2 1 380.94 429.49 17.84 o -6 2 1 4298.68 4092.36 143.40 o -2 2 1 18302.49 16652.81 647.34 o 0 2 1 15525.44 13958.02 677.25 o 2 2 1 6764.76 6468.03 194.88 o 4 2 1 7035.78 6441.30 198.10 o 6 2 1 1601.32 1640.94 58.31 o 8 2 1 0.05 1.30 9.12 o 10 2 1 5908.56 6284.71 183.18 o 12 2 1 1061.65 1123.72 38.91 o 14 2 1 6.58 29.54 19.12 o 16 2 1 73.23 128.84 21.33 o 18 2 1 9.20 47.71 15.01 o 20 2 1 18.53 35.42 15.53 o 22 2 1 81.40 75.71 28.08 o 24 2 1 247.47 236.47 21.14 o 26 2 1 106.75 77.61 20.28 o -27 3 1 2.77 31.39 16.56 o -25 3 1 2343.52 2422.05 110.75 o -23 3 1 72.14 68.41 15.73 o -21 3 1 350.20 342.59 25.91 o -19 3 1 340.39 338.05 22.00 o -17 3 1 1886.13 1950.94 79.37 o -15 3 1 909.59 915.72 43.17 o -13 3 1 4140.64 3916.25 125.60 o -11 3 1 508.76 566.63 29.79 o -9 3 1 373.53 356.92 16.41 o -7 3 1 4166.66 3789.48 119.15 o -5 3 1 4257.10 3808.05 90.94 o -3 3 1 2316.19 2317.91 66.05 o -1 3 1 17552.54 16305.82 809.76 o 1 3 1 529.01 537.96 23.74 o 3 3 1 3697.09 3618.14 127.58 o 5 3 1 14161.51 13468.18 410.64 o 7 3 1 1200.97 1157.52 59.62 o 9 3 1 0.55 -0.29 9.50 o 11 3 1 3508.06 3247.93 99.65 o 13 3 1 217.54 267.78 24.01 o 15 3 1 46.29 34.45 10.96 o 17 3 1 917.71 841.55 35.93 o 19 3 1 1712.99 1788.64 77.81 o 21 3 1 407.52 430.47 28.36 o 23 3 1 200.13 175.88 21.76 o 25 3 1 334.28 304.15 46.12 o 27 3 1 366.41 358.89 45.61 o -28 4 1 204.94 165.68 71.49 o -26 4 1 48.85 25.65 51.55 o -24 4 1 1053.69 1083.91 61.60 o -22 4 1 387.10 423.08 42.63 o -20 4 1 2368.40 2246.74 89.33 o -18 4 1 5099.39 5129.39 144.98 o -16 4 1 7370.64 7635.54 187.62 o -14 4 1 2010.58 1916.18 70.91 o -12 4 1 533.96 606.59 27.54 o -10 4 1 6648.13 7352.02 188.95 o -8 4 1 1.32 -9.39 9.39 o -6 4 1 161.15 144.59 9.12 o -4 4 1 9037.19 8817.40 234.88 o -2 4 1 2860.19 2924.80 97.81 o 0 4 1 758.51 754.92 26.08 o 2 4 1 933.05 971.52 42.38 o 4 4 1 6312.65 6222.14 202.41 o 6 4 1 177.90 209.64 11.91 o 8 4 1 12481.66 13331.47 436.36 o 10 4 1 3164.43 3328.09 124.31 o 12 4 1 147.09 185.33 15.11 o 14 4 1 1377.25 1498.19 60.39 o 16 4 1 620.82 614.63 30.62 o 18 4 1 726.73 744.16 29.95 o 20 4 1 571.75 580.69 36.06 o 22 4 1 160.46 262.21 24.02 o 24 4 1 121.56 93.97 16.99 o 26 4 1 17.83 42.12 23.84 o -27 5 1 1627.73 1418.15 103.47 o -25 5 1 24.86 11.74 20.93 o -23 5 1 127.91 130.52 15.59 o -21 5 1 62.13 89.12 16.84 o -19 5 1 11.97 40.73 14.22 o -17 5 1 231.46 239.82 17.15 o -15 5 1 23.12 12.12 10.10 o -13 5 1 4712.57 4732.60 217.62 o -11 5 1 408.49 439.47 18.97 o -9 5 1 4.48 9.11 7.89 o -7 5 1 9409.75 9263.60 306.85 o -5 5 1 138.86 191.37 32.49 o -3 5 1 1641.94 1688.26 50.76 o -1 5 1 753.07 724.96 21.96 o 1 5 1 1816.78 1726.52 48.12 o 3 5 1 757.39 837.63 29.28 o 5 5 1 12462.97 12952.20 373.10 o 7 5 1 2015.14 2023.25 70.33 o 9 5 1 3.16 24.32 10.64 o 11 5 1 1501.23 1600.14 84.10 o 13 5 1 192.97 222.72 24.11 o 15 5 1 136.57 86.56 14.93 o 17 5 1 1847.86 1871.66 71.44 o 19 5 1 11.97 29.98 15.92 o 21 5 1 15.26 6.46 13.17 o 23 5 1 678.91 659.37 75.53 o 25 5 1 44.18 10.88 20.63 o -24 6 1 18.54 -0.62 13.04 o -22 6 1 465.30 393.21 47.88 o -20 6 1 12.23 24.31 14.26 o -18 6 1 1.82 6.47 11.79 o -16 6 1 5389.80 5297.36 167.99 o -14 6 1 545.76 522.22 24.02 o -12 6 1 60.04 81.05 12.34 o -10 6 1 206.20 188.80 13.45 o -8 6 1 79.61 91.41 10.93 o -6 6 1 5952.45 6155.38 191.68 o -4 6 1 868.97 850.45 29.22 o -2 6 1 1286.95 1290.52 42.43 o 0 6 1 174.56 226.39 13.37 o 2 6 1 12.56 11.67 8.08 o 4 6 1 1565.71 1627.10 47.30 o 6 6 1 12.32 12.69 9.75 o 8 6 1 278.44 319.38 22.11 o 10 6 1 1004.69 1075.01 40.62 o 12 6 1 0.01 3.23 13.30 o 14 6 1 443.04 467.22 25.19 o 16 6 1 60.55 69.62 15.78 o 18 6 1 96.81 109.73 16.12 o 20 6 1 1.72 14.44 18.43 o 22 6 1 231.61 260.35 29.79 o 24 6 1 3.04 50.92 23.87 o -23 7 1 70.75 68.15 16.99 o -21 7 1 114.82 102.80 22.26 o -19 7 1 419.10 472.09 38.34 o -17 7 1 205.77 198.06 19.88 o -15 7 1 781.56 815.26 64.47 o -13 7 1 2290.85 2439.06 70.31 o -11 7 1 1773.86 1839.81 50.16 o -9 7 1 3482.48 3701.01 96.86 o -7 7 1 1049.35 1036.55 37.84 o -5 7 1 253.72 259.28 14.24 o -3 7 1 317.84 282.05 19.48 o -1 7 1 9.74 12.77 9.50 o 1 7 1 147.26 149.34 23.29 o 3 7 1 587.23 609.41 25.48 o 5 7 1 16.97 14.32 11.80 o 7 7 1 1288.45 1324.05 71.91 o 9 7 1 909.65 859.30 53.11 o 11 7 1 652.09 655.48 28.02 o 13 7 1 539.26 490.36 33.36 o 15 7 1 226.28 223.96 17.97 o 17 7 1 13.41 2.89 15.42 o 19 7 1 233.30 243.32 32.26 o 21 7 1 3.35 6.42 22.31 o -22 8 1 203.85 186.69 20.02 o -20 8 1 17.86 13.41 22.46 o -18 8 1 253.07 242.30 24.36 o -16 8 1 164.92 201.06 20.09 o -14 8 1 687.36 696.25 29.91 o -12 8 1 1409.43 1378.03 54.90 o -10 8 1 10.89 1.34 27.55 o -8 8 1 1334.57 1359.58 46.75 o -6 8 1 1040.26 1108.84 41.46 o -4 8 1 57.30 75.79 10.76 o -2 8 1 784.30 722.91 45.96 o 0 8 1 29.20 19.58 12.90 o 2 8 1 97.99 89.87 12.65 o 4 8 1 1749.42 1707.75 55.10 o 6 8 1 949.32 923.77 34.07 o 8 8 1 17.75 12.16 14.87 o 10 8 1 528.44 525.57 26.24 o 12 8 1 142.25 149.09 17.56 o 14 8 1 1.33 39.82 16.04 o 16 8 1 440.15 444.19 31.60 o 18 8 1 100.11 64.95 22.38 o 20 8 1 56.38 28.29 25.37 o -19 9 1 0.46 -9.43 23.78 o -17 9 1 91.58 79.14 15.57 o -15 9 1 177.92 226.24 19.37 o -13 9 1 273.80 217.56 19.86 o -11 9 1 2096.73 2034.01 65.13 o -9 9 1 20.08 7.51 8.56 o -7 9 1 3.91 16.46 10.76 o -5 9 1 3.45 -3.19 9.75 o -3 9 1 323.32 379.64 22.57 o -1 9 1 216.15 209.62 23.11 o 1 9 1 33.34 46.49 12.90 o 3 9 1 490.89 512.57 22.63 o 5 9 1 36.98 44.39 19.08 o 7 9 1 2.83 4.84 12.30 o 9 9 1 415.27 469.28 48.91 o 11 9 1 112.66 102.30 13.94 o 13 9 1 408.08 465.62 27.08 o 15 9 1 27.71 24.60 22.90 o 17 9 1 1.68 -17.06 17.06 o -16 10 1 189.06 150.85 31.31 o -14 10 1 423.04 396.61 37.11 o -12 10 1 2713.25 2672.11 107.10 o -10 10 1 1087.64 1072.62 57.06 o -8 10 1 723.63 686.93 32.24 o -6 10 1 21.11 51.04 11.85 o -4 10 1 28.33 9.29 10.93 o -2 10 1 362.70 336.35 19.35 o 0 10 1 495.81 472.64 23.70 o 2 10 1 0.16 -12.63 12.63 o 4 10 1 103.24 134.35 14.92 o 6 10 1 394.68 374.39 30.97 o 8 10 1 53.98 55.11 14.45 o 10 10 1 1583.93 1523.12 80.61 o 12 10 1 0.70 8.29 26.28 o 14 10 1 272.53 225.93 26.88 o -11 11 1 833.13 741.34 63.86 o -9 11 1 8.49 -6.47 12.40 o -7 11 1 142.00 149.30 35.21 o -5 11 1 9.78 26.67 20.16 o -3 11 1 36.40 25.31 16.07 o -1 11 1 0.25 -3.68 16.80 o 1 11 1 10.18 3.09 17.07 o 3 11 1 42.87 41.79 27.01 o 5 11 1 82.14 65.08 15.97 o 7 11 1 2.53 0.98 20.42 o 9 11 1 455.12 409.39 25.74 o -30 0 2 287.52 286.93 34.78 o -28 0 2 22.41 -22.46 37.62 o -26 0 2 1.36 38.25 23.70 o -24 0 2 68.56 117.22 21.87 o -22 0 2 3330.69 3474.33 171.74 o -20 0 2 20.71 6.17 19.89 o -18 0 2 111.27 135.01 19.35 o -16 0 2 209.03 246.08 27.68 o -14 0 2 54.94 66.83 36.68 o -12 0 2 11985.96 11735.55 635.47 o -10 0 2 4448.77 4750.32 203.80 o -4 0 2 1488.75 1441.55 69.19 o 0 0 2 3601.12 2691.63 89.07 o 2 0 2 793.57 696.96 37.02 o 4 0 2 2158.11 2262.53 173.88 o 6 0 2 4281.27 4572.89 204.29 o 8 0 2 7207.89 7520.41 338.62 o 10 0 2 8720.42 8845.92 420.36 o 12 0 2 1250.92 1250.97 58.82 o 14 0 2 0.95 -7.42 19.89 o 16 0 2 332.90 299.28 25.80 o 18 0 2 32.48 33.53 26.20 o 20 0 2 297.86 289.56 45.82 o 22 0 2 23.90 38.45 22.79 o 24 0 2 341.58 327.97 64.23 o 26 0 2 108.15 99.46 37.28 o -29 1 2 723.53 603.64 37.36 o -27 1 2 1076.30 1119.28 73.70 o -25 1 2 1246.17 1318.44 51.76 o -23 1 2 2451.28 2472.69 91.23 o -21 1 2 5.61 14.28 14.73 o -19 1 2 741.51 802.98 28.69 o -17 1 2 31.94 58.73 16.41 o -15 1 2 169.44 215.76 12.44 o -13 1 2 2175.74 2394.38 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