#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013330.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_2013330_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Fun, Hoong-Kun' 'Li, Yun' 'Xu, Jian-Hua' _publ_section_title ; 9,10-Diphenyl-9,10-epidioxyanthracene and 9,10-dihydro-10,10-dimethoxy-9-phenylanthracen-9-ol ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o308 _journal_page_last o310 _journal_volume 59 _journal_year 2003 _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 95.016 _cell_angle_gamma 90.000 _cell_length_a 19.8390 _cell_length_b 10.4950 _cell_length_c 18.0130 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file na1608Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'NA1608(I) in P2(1)/c (10 sec, R.T.)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.17 _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 3 0 0 760.53 680.55 29.07 o 4 0 0 7704.51 7170.67 112.15 o 5 0 0 431.02 453.77 26.79 o 6 0 0 38.09 63.83 24.63 o 7 0 0 507.60 497.05 24.52 o 8 0 0 0.62 14.36 16.27 o 9 0 0 331.99 371.05 25.89 o 10 0 0 909.44 978.97 40.00 o 11 0 0 604.28 597.54 33.22 o 12 0 0 1971.04 1910.72 60.69 o 13 0 0 605.24 587.77 44.98 o 14 0 0 3682.98 3271.70 89.84 o 15 0 0 452.88 587.29 55.41 o 16 0 0 4176.08 3539.59 98.63 o 17 0 0 312.19 483.19 88.15 o 18 0 0 976.53 859.52 84.15 o 19 0 0 69.66 84.22 65.76 o 20 0 0 1858.72 1544.63 116.52 o 21 0 0 220.28 332.26 80.69 o 22 0 0 6.52 -36.22 71.89 o 23 0 0 42.78 34.65 76.52 o 2 1 0 39252.96 34309.59 331.50 o 3 1 0 14.18 23.36 9.11 o 4 1 0 3610.55 3544.05 127.29 o 5 1 0 364.25 367.96 14.05 o 6 1 0 3637.44 3492.86 71.00 o 7 1 0 630.29 583.94 19.07 o 8 1 0 541.37 512.65 24.29 o 9 1 0 1061.23 1074.23 28.04 o 10 1 0 0.89 2.15 12.96 o 11 1 0 468.18 465.85 21.64 o 12 1 0 130.94 177.41 29.29 o 13 1 0 262.00 397.69 30.10 o 14 1 0 250.52 346.44 40.63 o 15 1 0 121.84 149.13 31.78 o 16 1 0 2002.61 1664.55 57.99 o 17 1 0 170.51 261.92 37.63 o 18 1 0 1474.08 1267.93 69.75 o 19 1 0 636.58 634.63 89.92 o 20 1 0 1021.62 949.22 66.08 o 21 1 0 188.40 206.11 57.39 o 22 1 0 50.60 110.52 55.72 o 23 1 0 41.10 142.92 59.67 o 0 2 0 1056.07 868.64 36.14 o 1 2 0 8931.25 8401.18 186.64 o 2 2 0 3973.99 4105.86 42.22 o 3 2 0 5679.84 5647.79 53.91 o 4 2 0 304.75 279.74 11.67 o 5 2 0 643.49 725.84 18.27 o 6 2 0 2349.36 2287.42 34.76 o 7 2 0 197.39 291.95 15.73 o 8 2 0 332.10 371.41 17.22 o 9 2 0 268.26 343.94 22.27 o 10 2 0 443.14 474.51 21.31 o 11 2 0 642.03 690.65 25.68 o 12 2 0 712.17 685.71 27.49 o 13 2 0 910.79 818.72 30.97 o 14 2 0 977.18 820.65 40.07 o 15 2 0 458.22 494.44 36.55 o 16 2 0 293.85 397.49 43.76 o 17 2 0 2.49 -34.86 35.94 o 18 2 0 189.47 273.00 39.93 o 19 2 0 14.49 43.99 41.06 o 20 2 0 733.82 818.84 82.53 o 21 2 0 36.40 110.64 55.11 o 22 2 0 25.08 46.30 51.46 o 23 2 0 4.03 97.48 53.50 o 1 3 0 3638.78 3605.14 83.01 o 2 3 0 1755.17 1675.84 33.41 o 3 3 0 564.82 630.73 17.82 o 4 3 0 386.32 446.14 15.80 o 5 3 0 1051.80 1155.72 29.78 o 6 3 0 2269.03 2393.51 37.63 o 7 3 0 1685.35 1698.42 32.52 o 8 3 0 260.85 326.25 29.39 o 9 3 0 624.15 688.06 23.29 o 10 3 0 504.54 560.77 22.43 o 11 3 0 29.25 55.46 23.83 o 12 3 0 9.52 -6.58 20.69 o 13 3 0 6.43 -20.65 29.65 o 14 3 0 396.53 551.09 46.33 o 15 3 0 359.11 454.80 54.51 o 16 3 0 107.84 184.14 35.64 o 17 3 0 0.54 4.40 28.95 o 18 3 0 754.45 771.16 65.70 o 19 3 0 12.95 -20.51 34.41 o 20 3 0 154.15 157.33 46.97 o 21 3 0 0.01 21.60 50.35 o 22 3 0 14.95 75.55 57.08 o 0 4 0 210.97 330.92 44.47 o 1 4 0 2160.68 2342.54 60.00 o 2 4 0 1373.94 1254.85 32.73 o 3 4 0 324.07 313.08 18.68 o 4 4 0 221.91 289.30 27.30 o 5 4 0 1208.43 1248.34 28.61 o 6 4 0 526.31 469.54 23.51 o 7 4 0 5029.55 5027.26 63.77 o 8 4 0 56.21 85.77 16.45 o 9 4 0 1363.79 1384.42 33.14 o 10 4 0 44.33 50.84 22.04 o 11 4 0 921.77 848.06 38.51 o 12 4 0 63.46 179.31 30.32 o 13 4 0 753.52 586.05 42.06 o 14 4 0 106.26 153.63 35.27 o 15 4 0 338.68 354.49 42.74 o 16 4 0 666.41 603.61 53.77 o 17 4 0 104.74 116.13 33.46 o 18 4 0 182.12 196.49 40.78 o 19 4 0 56.84 33.23 36.23 o 20 4 0 77.14 24.12 43.37 o 21 4 0 38.53 21.66 59.39 o 22 4 0 56.51 14.80 106.42 o 1 5 0 6513.97 6253.47 115.91 o 2 5 0 855.50 936.20 42.77 o 3 5 0 195.00 292.81 23.39 o 4 5 0 542.11 543.71 25.96 o 5 5 0 3147.41 3240.19 61.45 o 6 5 0 1286.59 1180.23 63.83 o 7 5 0 799.92 873.96 28.08 o 8 5 0 2828.00 2699.64 48.68 o 9 5 0 1226.57 1143.71 54.26 o 10 5 0 137.05 140.78 28.24 o 11 5 0 303.06 353.87 37.40 o 12 5 0 39.99 60.28 28.74 o 13 5 0 1489.42 1253.18 94.01 o 14 5 0 100.95 178.40 36.49 o 15 5 0 26.98 54.55 32.18 o 16 5 0 686.84 676.59 93.43 o 17 5 0 184.29 156.16 51.01 o 18 5 0 394.15 511.21 57.46 o 19 5 0 36.62 67.67 39.23 o 20 5 0 22.26 -42.59 51.35 o 21 5 0 2.44 49.33 77.72 o 0 6 0 4482.38 3776.56 131.36 o 1 6 0 1316.15 1449.50 67.76 o 2 6 0 2183.55 2078.89 68.63 o 3 6 0 7.60 -12.85 16.03 o 4 6 0 15.79 13.26 26.40 o 5 6 0 730.90 728.66 31.92 o 6 6 0 352.46 426.08 34.75 o 7 6 0 6.31 -10.80 19.89 o 8 6 0 613.11 642.62 34.47 o 9 6 0 755.33 759.21 37.99 o 10 6 0 338.86 416.09 40.33 o 11 6 0 1481.02 1228.08 61.72 o 12 6 0 738.59 668.88 40.41 o 13 6 0 841.40 847.59 58.96 o 14 6 0 683.16 620.98 90.24 o 15 6 0 368.98 372.98 49.39 o 16 6 0 44.59 118.00 36.91 o 17 6 0 21.92 20.92 36.80 o 18 6 0 132.97 228.51 52.53 o 19 6 0 18.42 50.61 41.74 o 20 6 0 131.71 191.73 50.40 o 1 7 0 195.31 292.04 40.87 o 2 7 0 265.97 358.58 51.89 o 3 7 0 56.18 61.95 21.55 o 4 7 0 43.23 91.21 24.42 o 5 7 0 78.82 77.01 23.76 o 6 7 0 56.91 84.50 24.74 o 7 7 0 138.91 203.06 46.01 o 8 7 0 410.23 455.32 60.83 o 9 7 0 379.01 529.60 43.48 o 10 7 0 494.22 562.99 47.39 o 11 7 0 33.79 37.59 37.00 o 12 7 0 491.83 532.71 63.52 o 13 7 0 22.25 37.55 59.83 o 14 7 0 674.20 734.53 88.00 o 15 7 0 469.23 586.78 75.84 o 16 7 0 0.65 -29.43 34.90 o 17 7 0 248.71 285.23 50.96 o 18 7 0 30.77 126.81 44.52 o 19 7 0 28.68 123.33 61.16 o 0 8 0 1413.87 1429.84 96.95 o 1 8 0 1058.09 926.67 56.48 o 2 8 0 1291.51 1235.78 46.87 o 3 8 0 278.06 366.31 38.82 o 4 8 0 112.27 140.93 30.62 o 5 8 0 363.34 504.69 70.32 o 6 8 0 55.92 58.46 36.24 o 7 8 0 862.25 796.42 64.07 o 8 8 0 406.35 432.55 59.95 o 9 8 0 845.16 790.78 56.61 o 10 8 0 271.98 295.73 51.80 o 11 8 0 25.43 -12.34 36.49 o 12 8 0 0.95 -17.41 62.97 o 13 8 0 220.69 262.71 56.84 o 14 8 0 340.33 437.79 67.04 o 15 8 0 0.46 3.22 37.37 o 16 8 0 18.14 87.16 42.29 o 17 8 0 149.37 177.34 63.91 o 18 8 0 540.01 715.46 139.26 o 1 9 0 184.58 313.33 54.04 o 2 9 0 721.34 612.62 51.25 o 3 9 0 2.23 -29.29 57.12 o 4 9 0 29.24 -39.63 43.92 o 5 9 0 57.74 92.53 45.10 o 6 9 0 28.17 75.98 45.57 o 7 9 0 62.49 51.60 42.90 o 8 9 0 35.30 75.25 65.52 o 9 9 0 0.77 40.76 45.71 o 10 9 0 722.23 813.20 80.59 o 11 9 0 5.18 53.70 44.49 o 12 9 0 0.07 56.99 48.13 o 13 9 0 158.82 142.64 53.58 o 14 9 0 72.08 69.69 49.71 o 15 9 0 4.40 28.90 75.15 o 16 9 0 280.21 503.25 82.06 o 0 10 0 57.10 226.59 71.26 o 1 10 0 875.37 851.66 63.00 o 2 10 0 381.84 486.07 50.43 o 3 10 0 38.72 141.36 45.53 o 4 10 0 0.00 24.59 54.45 o 5 10 0 13.06 -8.40 38.89 o 6 10 0 73.67 104.74 47.14 o 7 10 0 8.11 -79.10 39.55 o 8 10 0 5.44 88.43 50.28 o 9 10 0 125.18 189.75 57.22 o 10 10 0 21.29 59.19 50.12 o 11 10 0 0.13 25.68 48.24 o 12 10 0 8.26 89.57 81.08 o 13 10 0 34.59 156.51 88.15 o 14 10 0 32.31 129.48 101.98 o 1 11 0 235.18 262.52 60.46 o 2 11 0 0.68 14.50 48.01 o 3 11 0 0.19 -58.09 54.76 o 4 11 0 40.69 50.25 50.88 o 5 11 0 13.62 109.30 48.30 o 6 11 0 83.99 161.41 56.13 o 7 11 0 27.13 77.78 66.59 o 8 11 0 0.10 -23.17 80.10 o 9 11 0 22.69 73.94 53.91 o 10 11 0 42.94 45.88 82.73 o 11 11 0 115.21 76.92 90.59 o 0 12 0 61.58 116.67 84.70 o 1 12 0 204.01 234.03 68.98 o 2 12 0 174.49 176.99 64.18 o 3 12 0 26.80 122.45 60.10 o 4 12 0 10.97 6.49 55.23 o 5 12 0 0.01 84.29 68.39 o 6 12 0 12.39 59.01 54.66 o -23 1 1 303.49 351.89 67.52 o -22 1 1 616.25 646.82 80.16 o -21 1 1 87.93 141.45 47.32 o -20 1 1 1268.68 1012.45 68.06 o -19 1 1 1963.98 1648.05 81.35 o -18 1 1 18.16 87.93 40.24 o -17 1 1 388.84 494.21 46.90 o -16 1 1 0.29 -41.37 26.40 o -15 1 1 204.18 289.34 36.81 o -14 1 1 21.24 11.68 20.12 o -13 1 1 1575.79 1479.77 52.95 o -12 1 1 5.10 33.92 29.51 o -11 1 1 933.40 930.56 28.72 o -10 1 1 57.02 140.15 17.82 o -9 1 1 157.89 190.16 25.28 o -8 1 1 173.73 238.61 33.15 o -7 1 1 501.76 465.86 16.85 o -6 1 1 1960.18 1915.80 30.64 o -5 1 1 229.88 295.21 21.88 o -4 1 1 16250.50 15251.46 137.57 o -3 1 1 4799.90 4523.55 52.90 o -2 1 1 4611.89 4248.10 65.10 o -1 1 1 14834.51 13892.72 117.90 o 0 1 1 8076.37 7469.06 123.19 o 1 1 1 141.19 174.38 9.65 o 2 1 1 42.60 61.00 8.02 o 3 1 1 2.54 16.25 6.48 o 4 1 1 8.06 -3.02 7.77 o 5 1 1 790.89 698.07 20.78 o 6 1 1 96.23 141.14 14.48 o 7 1 1 1130.20 1336.93 28.68 o 8 1 1 1005.47 1073.19 26.99 o 9 1 1 32.30 25.42 13.49 o 10 1 1 1.19 -12.61 12.73 o 11 1 1 69.69 76.73 17.53 o 12 1 1 121.74 189.01 28.08 o 13 1 1 148.00 222.84 25.68 o 14 1 1 111.28 109.73 23.56 o 15 1 1 442.74 516.53 33.17 o 16 1 1 176.01 241.57 37.61 o 17 1 1 500.09 622.87 49.87 o 18 1 1 724.71 652.27 46.95 o 19 1 1 29.77 136.14 47.50 o 20 1 1 262.43 373.09 60.94 o 21 1 1 491.55 666.98 76.03 o 22 1 1 145.86 184.82 55.19 o 23 1 1 159.00 157.25 60.31 o -23 2 1 134.95 98.79 52.40 o -22 2 1 3.42 58.11 50.86 o -21 2 1 0.77 48.41 49.28 o -20 2 1 2.37 -6.91 50.95 o -19 2 1 88.16 115.66 45.40 o -18 2 1 72.87 108.83 32.62 o -17 2 1 26.07 17.64 28.77 o -16 2 1 7.37 15.63 28.68 o -15 2 1 193.08 209.97 34.47 o -14 2 1 93.10 108.94 27.84 o -13 2 1 55.61 74.47 32.53 o -12 2 1 94.70 104.27 19.56 o -11 2 1 4391.84 4299.67 129.63 o -10 2 1 271.03 329.02 40.23 o -9 2 1 3475.80 3630.13 51.51 o -8 2 1 185.73 252.70 30.18 o -7 2 1 102.13 143.90 12.22 o -6 2 1 241.38 254.05 18.61 o -5 2 1 818.49 847.85 26.58 o -4 2 1 2944.12 2676.20 44.46 o -3 2 1 3458.58 3408.04 48.25 o -2 2 1 1673.95 1592.73 29.33 o -1 2 1 52.53 82.38 12.57 o 0 2 1 2152.74 1923.38 32.08 o 1 2 1 89504.75 76788.24 1841.38 o 2 2 1 8123.15 8115.30 82.26 o 3 2 1 19392.02 19299.23 141.38 o 4 2 1 553.80 596.27 16.44 o 5 2 1 1846.43 1818.99 29.82 o 6 2 1 1404.37 1390.40 25.21 o 7 2 1 3111.45 3078.51 45.79 o 8 2 1 158.34 247.43 25.92 o 9 2 1 3943.02 3965.75 58.09 o 10 2 1 1572.49 1573.49 37.30 o 11 2 1 533.92 534.38 24.20 o 12 2 1 44.37 52.51 23.92 o 13 2 1 1370.66 1401.30 39.91 o 14 2 1 78.49 54.50 26.94 o 15 2 1 87.28 63.38 28.61 o 16 2 1 605.70 573.79 56.58 o 17 2 1 2625.57 2157.16 69.31 o 18 2 1 68.78 135.03 35.42 o 19 2 1 123.42 180.83 45.23 o 20 2 1 725.87 822.36 84.02 o 21 2 1 99.80 151.03 52.20 o 22 2 1 48.81 18.33 54.38 o 23 2 1 71.35 285.03 68.44 o -22 3 1 15.37 63.75 52.13 o -21 3 1 211.86 281.80 62.18 o -20 3 1 52.93 18.70 76.45 o -19 3 1 346.86 405.85 50.23 o -18 3 1 837.52 650.48 44.15 o -17 3 1 5.16 18.55 27.33 o -16 3 1 28.93 25.50 27.96 o -15 3 1 1186.43 1157.78 51.16 o -14 3 1 1306.03 1188.00 49.50 o -13 3 1 2773.39 2494.15 68.03 o -12 3 1 369.28 452.39 56.19 o -11 3 1 21.86 40.41 22.85 o -10 3 1 1430.00 1531.33 33.29 o -9 3 1 1383.12 1326.90 33.59 o -8 3 1 267.33 312.88 31.43 o -7 3 1 1368.10 1334.39 27.21 o -6 3 1 1814.24 2024.46 32.99 o -5 3 1 234.91 271.82 17.31 o -4 3 1 12.28 30.88 14.87 o -3 3 1 2124.07 2105.47 40.47 o -2 3 1 3009.57 2942.83 41.48 o -1 3 1 9880.27 9681.67 180.39 o 0 3 1 356.72 299.26 20.00 o 1 3 1 25922.89 25337.85 218.26 o 2 3 1 28972.82 27482.03 197.54 o 3 3 1 12671.92 12004.14 144.79 o 4 3 1 2097.83 2143.23 33.54 o 5 3 1 1.05 1.60 9.18 o 6 3 1 1435.39 1499.68 29.69 o 7 3 1 296.73 319.04 16.23 o 8 3 1 4404.53 4630.58 72.45 o 9 3 1 965.75 980.44 28.75 o 10 3 1 1407.91 1326.46 34.50 o 11 3 1 132.29 229.48 23.47 o 12 3 1 19.97 45.65 18.21 o 13 3 1 195.61 286.09 34.92 o 14 3 1 29.25 -0.29 25.26 o 15 3 1 1009.20 855.64 44.65 o 16 3 1 38.40 40.18 30.08 o 17 3 1 0.02 50.98 39.26 o 18 3 1 208.18 225.97 40.11 o 19 3 1 63.23 88.94 37.10 o 20 3 1 178.49 243.93 49.50 o 21 3 1 71.32 112.11 101.94 o 22 3 1 18.26 97.59 57.06 o -22 4 1 44.43 -3.27 162.52 o -21 4 1 4.15 -1.48 47.46 o -20 4 1 0.79 -1.07 37.35 o -19 4 1 264.71 207.12 48.77 o -18 4 1 0.00 9.64 33.53 o -17 4 1 190.99 228.30 40.67 o -16 4 1 47.10 67.73 29.34 o -15 4 1 31.00 48.29 31.69 o -14 4 1 27.38 39.94 28.78 o -13 4 1 25.92 59.03 25.84 o -12 4 1 818.33 734.28 38.14 o -11 4 1 1.47 -5.91 20.18 o -10 4 1 32.34 19.49 19.94 o -9 4 1 736.95 825.73 24.87 o -8 4 1 89.65 149.40 17.20 o -7 4 1 1124.81 1146.78 28.01 o -6 4 1 403.88 494.32 25.10 o -5 4 1 1744.43 1608.54 41.20 o -4 4 1 512.26 494.38 23.11 o -3 4 1 91.63 151.97 28.50 o -2 4 1 325.78 406.15 26.28 o -1 4 1 706.89 737.16 60.22 o 0 4 1 7526.60 7372.73 136.16 o 1 4 1 277.57 299.98 23.88 o 2 4 1 4.60 8.56 9.29 o 3 4 1 136.79 188.00 16.08 o 4 4 1 1267.93 1217.69 27.32 o 5 4 1 1822.44 1955.21 36.74 o 6 4 1 811.96 840.16 24.61 o 7 4 1 87.61 136.99 16.98 o 8 4 1 1542.27 1495.16 34.27 o 9 4 1 1375.99 1325.19 33.95 o 10 4 1 1371.45 1351.26 32.41 o 11 4 1 46.52 61.07 24.28 o 12 4 1 1.76 2.99 22.36 o 13 4 1 733.43 675.97 38.23 o 14 4 1 0.02 -22.62 23.81 o 15 4 1 409.21 537.99 51.67 o 16 4 1 30.51 28.79 28.95 o 17 4 1 62.57 105.84 35.83 o 18 4 1 62.20 73.68 44.63 o 19 4 1 85.45 141.12 40.43 o 20 4 1 21.29 56.41 39.99 o 21 4 1 35.61 89.53 43.98 o 22 4 1 59.89 28.43 54.45 o -21 5 1 153.81 217.15 49.71 o -20 5 1 89.65 143.63 53.18 o -19 5 1 25.68 20.05 37.97 o -18 5 1 104.25 63.16 45.82 o -17 5 1 105.68 102.36 37.25 o -16 5 1 20.65 23.49 30.20 o -15 5 1 28.70 12.90 40.57 o -14 5 1 1689.69 1448.01 69.60 o -13 5 1 426.97 626.00 52.28 o -12 5 1 165.04 292.13 37.60 o -11 5 1 58.67 83.47 27.85 o -10 5 1 424.19 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