#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212729.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_2212729_Fobs loop_ _publ_author_name 'Kubo, Kanji' 'Watanabe, Kenichiro' 'Sakurai, Tadamitsu' _publ_section_title ; 9-(Bromoacetyl)anthracene ; _journal_coeditor_code WN2115 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1300 _journal_page_last o1301 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cod_data_source_file wn2115Isup2.hkl _cod_data_source_block I 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 9239.93 9224.69 67.95 o 4 0 0 1924.28 2158.21 47.43 o 6 0 0 3308.64 3070.91 66.54 o 8 0 0 253.84 311.95 17.45 o 10 0 0 10.10 2.47 6.36 o 1 1 0 8321.40 8379.75 48.99 o 2 1 0 90.25 108.29 2.04 o 3 1 0 17261.21 16783.52 250.53 o 4 1 0 4427.99 4834.83 62.62 o 5 1 0 3859.26 3811.14 56.36 o 6 1 0 20.40 31.31 4.44 o 7 1 0 167.59 196.94 8.79 o 8 1 0 294.42 261.13 11.27 o 9 1 0 263.88 301.74 16.39 o 10 1 0 55.71 53.16 9.68 o 0 2 0 11956.38 10623.49 89.15 o 1 2 0 3420.03 3773.62 38.76 o 2 2 0 1604.95 1656.29 23.99 o 3 2 0 84.95 94.11 2.07 o 4 2 0 2196.33 2533.01 40.15 o 5 2 0 387.72 422.11 8.18 o 6 2 0 2411.29 2478.11 57.37 o 7 2 0 482.87 506.45 37.87 o 8 2 0 472.81 494.20 24.68 o 9 2 0 4.56 11.97 4.35 o 10 2 0 8.90 6.10 3.54 o 1 3 0 1837.22 1853.88 29.16 o 2 3 0 65.98 60.20 2.35 o 3 3 0 5479.24 5548.99 65.89 o 4 3 0 1336.32 1311.27 17.61 o 5 3 0 1055.47 982.70 20.99 o 6 3 0 2.97 2.49 3.58 o 7 3 0 20.29 47.59 7.95 o 8 3 0 68.05 67.79 8.05 o 9 3 0 307.62 343.08 15.19 o 10 3 0 80.04 74.08 9.45 o 0 4 0 3760.42 3783.40 56.11 o 1 4 0 208.86 203.08 6.05 o 2 4 0 757.34 690.69 11.10 o 3 4 0 44.68 49.42 3.45 o 4 4 0 522.64 512.34 13.77 o 5 4 0 297.42 306.68 15.31 o 6 4 0 3524.34 3504.27 117.59 o 7 4 0 431.32 426.99 39.52 o 8 4 0 487.52 515.93 24.79 o 9 4 0 30.03 46.59 7.49 o 1 5 0 392.52 431.23 12.40 o 2 5 0 3469.36 3316.19 52.74 o 3 5 0 2108.31 1988.33 45.60 o 4 5 0 771.44 817.58 31.18 o 5 5 0 669.24 687.21 31.05 o 6 5 0 168.65 158.67 11.62 o 7 5 0 54.59 100.35 29.82 o 8 5 0 27.90 33.81 7.07 o 9 5 0 311.33 327.18 14.92 o 0 6 0 2813.00 3152.79 119.75 o 1 6 0 556.13 560.37 25.77 o 2 6 0 1760.03 1785.63 91.17 o 3 6 0 82.54 75.10 9.46 o 4 6 0 252.98 253.90 21.70 o 5 6 0 222.49 211.94 19.90 o 6 6 0 3.27 11.81 6.72 o 7 6 0 260.61 294.29 27.88 o 8 6 0 123.15 104.77 20.22 o 1 7 0 130.52 131.01 12.01 o 2 7 0 404.09 404.62 35.32 o 3 7 0 1122.81 1194.20 74.67 o 4 7 0 390.34 449.95 60.38 o 5 7 0 135.30 149.49 26.93 o 6 7 0 125.09 164.25 34.08 o 7 7 0 148.20 143.42 23.14 o 0 8 0 890.91 911.05 65.19 o 1 8 0 656.36 711.65 61.56 o 2 8 0 365.85 406.50 49.46 o 3 8 0 0.11 0.67 8.14 o 4 8 0 197.93 246.32 40.99 o 5 8 0 236.61 252.54 36.94 o 2 9 0 676.76 651.75 51.26 o 3 9 0 210.92 218.40 29.93 o 4 9 0 540.64 565.50 49.00 o -9 0 1 2559.42 2430.13 101.84 o -7 0 1 2168.89 2257.55 73.77 o -5 0 1 1182.52 1185.75 21.80 o -3 0 1 3489.36 3512.36 59.79 o -1 0 1 88.15 117.90 2.30 o 1 0 1 7898.36 7814.68 96.85 o 3 0 1 3951.55 4218.75 43.37 o 5 0 1 4525.06 4397.60 96.71 o 7 0 1 1024.69 1055.05 38.30 o 9 0 1 55.75 63.70 7.67 o -10 1 1 456.60 421.18 25.45 o -9 1 1 3.70 3.53 3.76 o -8 1 1 20.88 16.86 4.73 o -7 1 1 14.77 15.86 4.58 o -6 1 1 1452.24 1409.90 35.07 o -5 1 1 252.42 335.30 7.63 o -4 1 1 2768.48 2491.30 28.60 o -3 1 1 41.81 68.39 3.60 o -2 1 1 10318.24 10347.68 84.27 o -1 1 1 778.75 741.95 5.67 o 0 1 1 8.67 36.64 0.97 o 1 1 1 748.07 806.28 6.04 o 2 1 1 29612.00 26926.68 174.24 o 3 1 1 539.23 559.06 7.07 o 4 1 1 393.66 331.44 5.87 o 5 1 1 1011.22 1082.37 20.30 o 6 1 1 1135.28 1304.85 25.81 o 7 1 1 11.37 15.06 3.31 o 8 1 1 2271.55 2296.31 56.92 o 9 1 1 314.13 258.01 12.51 o 10 1 1 259.03 212.02 17.89 o -10 2 1 1.71 -4.06 12.22 o -9 2 1 1207.81 1182.00 35.07 o -8 2 1 412.86 414.14 22.24 o -7 2 1 1604.85 1587.63 50.92 o -6 2 1 1038.40 1063.62 22.94 o -5 2 1 40.92 58.32 3.20 o -4 2 1 428.83 492.31 8.66 o -3 2 1 2239.91 2058.18 22.01 o -2 2 1 1625.50 1666.98 18.40 o -1 2 1 12981.42 12069.32 94.11 o 0 2 1 2034.24 2119.98 10.29 o 1 2 1 131.23 144.19 2.23 o 2 2 1 1241.87 1281.23 10.21 o 3 2 1 1899.55 1965.52 27.16 o 4 2 1 19.61 41.15 2.28 o 5 2 1 4189.64 4165.76 48.23 o 6 2 1 453.23 462.08 20.68 o 7 2 1 497.25 475.60 22.44 o 8 2 1 185.72 180.17 12.73 o 9 2 1 4.55 14.39 4.48 o 10 2 1 14.09 9.85 3.77 o -10 3 1 308.69 181.94 40.74 o -9 3 1 311.63 291.21 17.25 o -8 3 1 127.99 129.05 11.77 o -7 3 1 354.17 361.27 21.77 o -6 3 1 1269.58 1228.22 41.98 o -5 3 1 1190.05 1146.70 20.82 o -4 3 1 3165.57 3148.40 54.72 o -3 3 1 578.63 533.65 8.99 o -2 3 1 19.09 39.47 3.10 o -1 3 1 0.82 3.41 0.91 o 0 3 1 6069.07 5993.65 50.94 o 1 3 1 74.33 59.86 1.68 o 2 3 1 7603.41 7727.64 102.41 o 3 3 1 924.77 878.60 13.72 o 4 3 1 502.81 479.21 10.14 o 5 3 1 363.78 354.83 11.13 o 6 3 1 581.09 653.44 23.37 o 7 3 1 1.96 5.45 4.79 o 8 3 1 900.95 948.20 36.97 o 9 3 1 177.13 185.95 11.18 o 10 3 1 109.10 101.66 9.99 o -10 4 1 85.92 94.25 14.19 o -9 4 1 576.31 596.28 46.75 o -8 4 1 298.79 339.57 19.32 o -7 4 1 89.15 99.87 11.31 o -6 4 1 96.66 110.38 11.85 o -5 4 1 13.22 12.51 5.11 o -4 4 1 190.06 188.39 7.97 o -3 4 1 2978.62 2866.02 63.97 o -2 4 1 4060.60 4038.31 52.73 o -1 4 1 2822.79 2731.97 39.87 o 0 4 1 1151.06 1079.44 13.33 o 1 4 1 201.41 198.65 3.58 o 2 4 1 474.80 519.80 8.00 o 3 4 1 2136.68 2179.40 31.54 o 4 4 1 473.13 419.71 10.60 o 5 4 1 2416.44 2512.85 64.55 o 6 4 1 603.65 617.93 23.74 o 7 4 1 903.49 877.71 44.34 o 8 4 1 15.15 18.33 5.06 o 9 4 1 94.49 118.12 10.78 o -9 5 1 4.60 8.23 5.14 o -8 5 1 0.29 4.37 5.94 o -7 5 1 1376.77 1420.81 94.65 o -6 5 1 262.47 286.73 18.96 o -5 5 1 1356.75 1384.88 49.92 o -4 5 1 1591.41 1572.63 48.94 o -3 5 1 1.57 8.94 4.40 o -2 5 1 250.83 240.28 7.46 o -1 5 1 159.58 181.13 7.57 o 0 5 1 1620.18 1611.97 30.20 o 1 5 1 224.69 214.18 8.35 o 2 5 1 3189.52 3256.77 59.40 o 3 5 1 551.27 541.09 17.32 o 4 5 1 491.48 478.58 19.02 o 5 5 1 1.35 4.67 3.78 o 6 5 1 375.26 383.69 21.50 o 7 5 1 5.68 2.57 4.81 o 8 5 1 671.67 691.71 30.78 o 9 5 1 215.37 241.34 12.26 o -8 6 1 83.63 79.31 17.43 o -7 6 1 2098.40 2275.37 105.90 o -6 6 1 75.87 67.30 11.76 o -5 6 1 73.38 77.92 9.46 o -4 6 1 114.36 106.35 14.03 o -3 6 1 97.24 104.42 24.64 o -2 6 1 1074.77 1085.01 84.50 o -1 6 1 1596.66 1634.85 47.08 o 0 6 1 1071.17 1120.18 36.58 o 1 6 1 268.90 287.33 14.19 o 2 6 1 243.77 263.30 13.77 o 3 6 1 295.25 362.26 25.63 o 4 6 1 926.46 909.17 45.25 o 5 6 1 1606.23 1700.87 72.41 o 6 6 1 402.03 439.61 29.30 o 7 6 1 48.65 59.34 12.43 o 8 6 1 3.57 2.20 2.08 o -7 7 1 121.97 203.99 46.80 o -6 7 1 316.39 375.89 33.40 o -5 7 1 358.03 444.21 57.42 o -4 7 1 674.04 731.45 56.20 o -3 7 1 380.50 384.37 35.32 o -2 7 1 1222.82 1243.81 81.51 o -1 7 1 121.37 117.20 11.92 o 0 7 1 306.42 305.31 17.40 o 1 7 1 1823.26 1676.94 121.23 o 2 7 1 1116.45 1100.11 171.50 o 3 7 1 505.12 568.92 45.96 o 4 7 1 333.43 355.77 36.54 o 5 7 1 77.08 101.50 19.08 o 6 7 1 1553.46 1824.00 136.93 o 7 7 1 0.91 4.27 7.38 o -5 8 1 77.31 93.85 23.64 o -4 8 1 2.69 7.71 8.18 o -3 8 1 80.63 81.09 17.43 o -2 8 1 1079.42 980.73 162.73 o -1 8 1 952.99 1008.88 79.27 o 0 8 1 899.23 912.23 46.14 o 1 8 1 207.33 235.95 32.40 o 2 8 1 40.50 37.22 16.80 o 3 8 1 434.07 458.05 56.13 o 4 8 1 597.46 682.36 71.02 o 5 8 1 342.08 383.85 43.45 o -4 9 1 180.92 196.28 27.78 o -3 9 1 302.06 319.78 37.69 o -2 9 1 80.13 73.82 16.32 o 4 9 1 72.59 70.22 18.08 o -10 0 2 595.74 563.09 44.56 o -8 0 2 849.95 906.57 50.06 o -6 0 2 7.85 16.60 3.43 o -4 0 2 3211.02 3068.99 52.75 o -2 0 2 5396.62 5441.03 79.02 o 0 0 2 1024.39 1011.34 9.38 o 2 0 2 4137.66 4029.08 44.25 o 4 0 2 20226.57 20354.31 319.63 o 6 0 2 1104.05 1150.29 37.43 o 8 0 2 276.79 316.38 15.91 o 10 0 2 416.62 407.48 35.46 o -10 1 2 11.53 5.91 5.45 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362.04 8.46 o 6 2 2 393.05 354.04 15.24 o 7 2 2 132.93 140.65 10.27 o 8 2 2 468.64 504.77 22.49 o 9 2 2 0.14 2.66 3.31 o 10 2 2 396.72 379.78 22.05 o -10 3 2 63.49 62.37 18.18 o -9 3 2 218.05 207.32 15.68 o -8 3 2 25.98 28.83 6.09 o -7 3 2 2528.49 2388.40 99.08 o -6 3 2 141.44 130.44 9.79 o -5 3 2 2366.56 2251.80 37.19 o -4 3 2 1187.17 1207.24 26.49 o -3 3 2 0.34 9.07 1.17 o -2 3 2 539.40 555.46 6.51 o -1 3 2 9251.47 9051.02 89.23 o 0 3 2 3819.38 4004.99 43.18 o 1 3 2 9353.10 9602.52 68.46 o 2 3 2 748.49 674.38 7.76 o 3 3 2 764.84 717.43 12.80 o 4 3 2 610.50 605.85 11.87 o 5 3 2 698.68 730.41 18.87 o 6 3 2 271.40 269.92 14.13 o 7 3 2 1688.48 1683.80 57.37 o 8 3 2 186.61 197.12 14.93 o 9 3 2 65.69 57.93 6.97 o 10 3 2 28.66 29.13 3.65 o -10 4 2 357.64 425.96 31.81 o -9 4 2 143.63 148.62 15.32 o -8 4 2 744.01 776.05 40.58 o -7 4 2 1485.72 1484.13 52.22 o -6 4 2 328.85 306.72 19.23 o -5 4 2 299.13 299.10 18.04 o -4 4 2 3105.73 2869.27 59.08 o -3 4 2 668.04 601.36 12.14 o -2 4 2 7406.96 7609.51 84.60 o -1 4 2 287.56 271.95 5.29 o 0 4 2 137.71 146.70 4.98 o 1 4 2 192.65 200.68 3.93 o 2 4 2 2281.11 2228.35 25.90 o 3 4 2 914.94 884.94 16.24 o 4 4 2 3120.83 3086.65 60.72 o 5 4 2 342.27 320.40 13.70 o 6 4 2 101.41 120.90 9.75 o 7 4 2 83.84 78.13 8.53 o 8 4 2 538.64 564.02 38.08 o 9 4 2 44.65 57.25 7.71 o -9 5 2 0.96 4.36 4.39 o -8 5 2 113.38 115.71 15.41 o -7 5 2 2548.08 2541.87 79.31 o -6 5 2 824.03 818.09 41.39 o -5 5 2 1621.99 1659.99 56.74 o -4 5 2 129.55 136.23 11.16 o -3 5 2 46.93 53.82 5.95 o -2 5 2 348.88 337.63 10.44 o -1 5 2 2142.58 2201.56 39.33 o 0 5 2 2141.17 2154.26 37.91 o 1 5 2 2164.35 2133.69 45.73 o 2 5 2 25.02 53.88 5.39 o 3 5 2 454.63 458.79 19.14 o 4 5 2 15.13 20.13 3.74 o 5 5 2 682.98 674.75 34.77 o 6 5 2 2399.90 2380.59 143.43 o 7 5 2 714.26 752.44 36.22 o 8 5 2 391.47 385.02 20.62 o 9 5 2 77.28 90.11 11.52 o -8 6 2 223.37 267.40 19.58 o -7 6 2 386.61 442.25 33.71 o -6 6 2 0.48 5.80 6.32 o -5 6 2 328.89 308.68 19.81 o -4 6 2 867.55 801.25 39.10 o -3 6 2 1500.52 1456.64 75.56 o -2 6 2 837.81 846.98 28.21 o -1 6 2 421.96 427.94 17.56 o 0 6 2 72.14 89.13 8.71 o 1 6 2 907.91 896.74 38.39 o 2 6 2 344.38 300.53 15.73 o 3 6 2 1753.83 1681.00 67.46 o 4 6 2 1513.57 1556.52 66.27 o 5 6 2 349.62 379.52 27.45 o 6 6 2 2116.02 2227.68 100.11 o 7 6 2 62.64 48.39 11.36 o 8 6 2 85.16 112.46 18.58 o -7 7 2 150.26 185.58 31.81 o -6 7 2 246.44 301.27 29.84 o -5 7 2 447.58 483.83 42.49 o -4 7 2 200.88 228.26 30.72 o -3 7 2 23.49 35.15 16.75 o -2 7 2 22.43 23.05 10.50 o -1 7 2 124.98 142.65 25.08 o 0 7 2 1217.66 1226.85 50.53 o 1 7 2 757.89 777.12 42.27 o 2 7 2 1798.79 1587.08 118.58 o 3 7 2 229.07 256.75 43.39 o 4 7 2 9.77 8.26 8.59 o 5 7 2 10.39 7.80 7.97 o 7 7 2 309.64 309.78 22.99 o -6 8 2 221.47 240.50 33.42 o -5 8 2 94.97 106.93 18.00 o -4 8 2 49.11 61.68 15.95 o -3 8 2 433.42 466.46 40.94 o -2 8 2 138.22 154.99 19.88 o -1 8 2 410.79 382.21 51.74 o 1 8 2 21.04 21.61 12.43 o 2 8 2 0.97 6.08 10.38 o 3 8 2 1018.25 1066.03 89.91 o 4 8 2 315.40 377.47 47.45 o 6 8 2 9.84 11.71 7.97 o -4 9 2 57.73 60.07 16.91 o -3 9 2 16.12 13.47 10.62 o -2 9 2 59.12 56.70 14.05 o -1 9 2 99.63 80.24 13.41 o 4 9 2 42.87 45.32 14.65 o -11 0 3 482.35 460.93 26.79 o -9 0 3 1099.22 1158.79 57.48 o -7 0 3 285.16 278.11 24.73 o -5 0 3 1862.65 1651.15 49.30 o -3 0 3 1244.61 1298.48 15.59 o -1 0 3 4370.06 4654.04 29.08 o 1 0 3 4611.78 4712.12 32.85 o 3 0 3 3335.28 3174.37 35.40 o 5 0 3 162.55 152.84 8.51 o 7 0 3 976.62 1121.83 47.53 o 9 0 3 621.76 642.06 34.73 o -11 1 3 2.61 5.19 5.31 o -10 1 3 108.35 192.12 85.59 o -9 1 3 13.69 15.67 5.05 o -8 1 3 1650.09 1654.21 57.52 o -7 1 3 64.86 75.05 8.16 o -6 1 3 814.35 829.51 16.70 o -5 1 3 599.15 673.49 10.35 o -4 1 3 253.53 210.61 3.78 o -3 1 3 39.63 40.58 1.35 o -2 1 3 7362.97 7105.22 59.30 o -1 1 3 2326.10 2563.52 21.06 o 0 1 3 356.33 367.17 3.74 o 1 1 3 2096.83 2271.00 15.69 o 2 1 3 2133.19 2268.38 16.58 o 3 1 3 68.24 79.74 2.33 o 4 1 3 1840.02 1718.34 18.17 o 5 1 3 17.11 17.73 2.23 o 6 1 3 3751.21 3905.02 79.95 o 7 1 3 65.81 70.39 6.62 o 8 1 3 489.49 446.80 16.27 o 9 1 3 0.90 1.30 2.54 o 10 1 3 161.70 174.91 10.54 o -10 2 3 6.61 2.49 2.98 o -9 2 3 1632.47 1496.30 91.23 o -8 2 3 12.12 13.76 4.31 o -7 2 3 1012.47 1024.50 33.98 o -6 2 3 670.52 663.34 16.65 o -5 2 3 4395.15 4075.36 55.07 o -4 2 3 55.22 48.01 1.97 o -3 2 3 5387.81 5492.83 48.06 o -2 2 3 937.15 1037.59 11.92 o -1 2 3 6144.94 6221.59 58.95 o 0 2 3 7073.44 7474.62 55.35 o 1 2 3 7768.05 7651.36 64.36 o 2 2 3 307.94 359.88 5.25 o 3 2 3 7174.43 7343.64 77.30 o 4 2 3 337.26 406.52 7.62 o 5 2 3 372.34 370.74 9.21 o 6 2 3 23.88 29.96 4.44 o 7 2 3 469.97 536.71 23.05 o 8 2 3 174.93 161.31 11.70 o 9 2 3 1108.37 1106.06 39.51 o 10 2 3 7.37 3.70 3.11 o -10 3 3 31.45 39.05 8.79 o -9 3 3 173.30 149.98 12.87 o -8 3 3 2279.82 2158.67 100.75 o -7 3 3 799.92 813.56 37.81 o -6 3 3 1342.76 1318.94 36.83 o -5 3 3 56.10 44.35 3.35 o -4 3 3 517.05 509.42 16.58 o -3 3 3 2090.37 2027.29 25.67 o -2 3 3 2814.62 2603.52 35.43 o -1 3 3 187.24 173.71 2.29 o 0 3 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