#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207354.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_2207354_Fobs loop_ _publ_author_name 'Huang, Wei' _publ_section_title ; 2-(Dibromomethyl)-4H-chromen-4-one ; _journal_coeditor_code SU6237 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3948 _journal_page_last o3949 _journal_volume 61 _journal_year 2005 _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 96.884 _cell_angle_gamma 90.000 _cell_length_a 8.2343 _cell_length_b 10.3445 _cell_length_c 12.0468 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file su6237Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050827am in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.07 _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 0 156.50 1.67 0.82 o 4 0 0 896.54 3.52 1.30 o 8 0 0 6.75 1.67 16.18 o 9 0 0 40.72 92.31 26.94 o 1 1 0 723.65 836.22 14.44 o 2 1 0 170.13 225.66 6.05 o 3 1 0 508.23 477.53 24.63 o 4 1 0 176.34 148.31 7.03 o 5 1 0 4538.59 4790.60 87.40 o 6 1 0 4042.48 4048.33 76.03 o 7 1 0 4039.83 4144.31 138.02 o 8 1 0 989.93 1096.61 37.52 o 9 1 0 241.78 231.03 21.34 o 0 2 0 25498.04 22084.87 383.35 o 1 2 0 18631.93 17735.98 264.49 o 2 2 0 8003.46 8435.02 126.92 o 3 2 0 1158.93 1163.77 32.79 o 4 2 0 85.86 90.09 5.55 o 5 2 0 10.05 14.58 5.12 o 6 2 0 64.19 69.04 7.67 o 7 2 0 529.75 514.63 33.02 o 8 2 0 47.37 47.04 14.55 o 9 2 0 15.44 11.95 22.37 o 1 3 0 4155.81 4528.24 62.35 o 2 3 0 4458.43 4801.99 85.69 o 3 3 0 7522.48 8212.37 124.55 o 4 3 0 2394.37 2477.95 46.87 o 5 3 0 1969.28 2054.57 90.97 o 6 3 0 566.93 633.98 30.37 o 7 3 0 0.75 5.33 11.60 o 8 3 0 0.97 -19.52 13.01 o 9 3 0 28.31 35.58 25.41 o 0 4 0 3438.81 3608.07 65.66 o 1 4 0 1.76 4.27 2.26 o 2 4 0 618.04 576.79 23.25 o 3 4 0 1205.30 1119.87 25.14 o 4 4 0 9703.83 10183.97 220.08 o 5 4 0 2179.40 2140.81 54.19 o 6 4 0 1020.41 965.22 44.15 o 7 4 0 4.00 21.29 12.81 o 8 4 0 3.74 5.38 14.31 o 9 4 0 497.02 503.54 44.48 o 1 5 0 1304.44 1218.09 34.66 o 2 5 0 5495.74 5652.13 87.89 o 3 5 0 5710.91 5727.63 130.78 o 4 5 0 3577.67 3638.18 85.17 o 5 5 0 250.20 268.61 37.58 o 6 5 0 22.41 29.32 12.34 o 7 5 0 538.33 458.44 24.95 o 8 5 0 121.49 121.48 19.34 o 0 6 0 3430.85 3534.50 66.15 o 1 6 0 196.65 180.45 6.53 o 2 6 0 26.61 19.56 5.24 o 3 6 0 1221.56 1167.79 40.56 o 4 6 0 1791.09 1843.76 47.46 o 5 6 0 909.95 914.64 31.94 o 6 6 0 444.80 496.09 25.61 o 7 6 0 244.31 230.65 21.14 o 8 6 0 49.90 52.13 29.50 o 1 7 0 4.28 10.18 4.37 o 2 7 0 27.60 25.07 6.09 o 3 7 0 171.58 186.50 10.16 o 4 7 0 346.05 361.88 14.78 o 5 7 0 1.48 -1.41 8.46 o 6 7 0 25.27 12.68 10.99 o 7 7 0 4.09 -9.30 12.56 o 8 7 0 61.80 40.10 18.81 o 0 8 0 642.88 630.70 28.85 o 1 8 0 489.99 453.00 14.74 o 2 8 0 22.00 11.20 8.55 o 3 8 0 24.87 23.23 7.75 o 4 8 0 4.29 4.65 8.20 o 5 8 0 266.41 253.58 14.15 o 6 8 0 98.66 117.18 14.62 o 7 8 0 5.51 7.25 13.14 o 1 9 0 521.60 518.98 19.98 o 2 9 0 1547.17 1565.71 32.88 o 3 9 0 975.18 938.33 24.18 o 4 9 0 640.72 655.52 21.07 o 5 9 0 0.78 5.63 9.96 o 6 9 0 135.73 168.13 16.87 o 0 10 0 662.85 551.25 37.18 o 1 10 0 361.41 357.58 22.32 o 2 10 0 22.04 10.19 4.55 o 3 10 0 49.57 66.87 11.87 o 4 10 0 592.82 604.92 30.21 o 5 10 0 65.34 95.80 13.23 o 1 11 0 41.42 66.29 16.46 o 2 11 0 71.38 80.77 18.26 o 3 11 0 164.90 157.48 16.25 o 4 11 0 188.56 203.02 15.06 o 0 12 0 29.49 15.10 25.75 o 1 12 0 75.92 49.39 19.16 o 2 12 0 23.42 26.90 17.90 o -8 1 1 20.40 39.18 12.20 o -7 1 1 192.14 228.92 11.59 o -6 1 1 920.75 1030.20 24.52 o -5 1 1 141.22 94.41 11.90 o -4 1 1 2250.95 2490.31 46.70 o -3 1 1 2160.89 2358.29 43.33 o -2 1 1 9162.49 9998.98 172.82 o -1 1 1 4590.16 4935.31 67.56 o 0 1 1 937.44 1020.38 18.56 o 1 1 1 5519.34 5639.79 98.52 o 2 1 1 28.26 41.99 3.30 o 3 1 1 2095.52 2176.15 41.26 o 4 1 1 4672.32 4619.27 84.11 o 5 1 1 2545.54 2655.64 52.09 o 6 1 1 278.86 258.78 12.79 o 7 1 1 230.77 243.09 13.81 o 8 1 1 367.38 355.69 22.24 o 9 1 1 140.15 162.76 29.72 o -9 2 1 1025.36 946.95 40.44 o -8 2 1 865.38 843.61 36.71 o -7 2 1 879.94 894.21 29.83 o -6 2 1 26.06 15.55 6.24 o -5 2 1 904.78 979.69 22.21 o -4 2 1 3405.31 3531.20 64.39 o -3 2 1 9265.82 9954.09 149.58 o -2 2 1 6355.10 6512.28 88.50 o -1 2 1 4655.55 4850.35 66.37 o 0 2 1 950.98 1101.09 26.22 o 1 2 1 7371.42 7529.31 113.51 o 2 2 1 5924.83 6297.64 110.71 o 3 2 1 201.35 254.63 8.65 o 4 2 1 89.57 85.37 6.24 o 5 2 1 1944.76 1924.46 39.56 o 6 2 1 2425.18 2464.40 62.51 o 7 2 1 300.80 304.42 19.24 o 8 2 1 381.55 337.16 22.29 o 9 2 1 15.10 4.81 15.79 o -9 3 1 6.04 8.80 17.72 o -8 3 1 542.24 514.15 35.77 o -7 3 1 624.00 656.28 25.58 o -6 3 1 756.08 829.28 29.11 o -5 3 1 667.00 701.25 17.60 o -4 3 1 61.87 78.49 5.35 o -3 3 1 3071.74 3373.34 53.23 o -2 3 1 12194.54 12589.49 170.08 o -1 3 1 8706.55 8636.06 107.45 o 0 3 1 17961.02 16931.93 253.86 o 1 3 1 500.54 531.06 9.46 o 2 3 1 1446.44 1634.34 32.57 o 3 3 1 1471.50 1235.65 33.00 o 4 3 1 10843.42 11583.53 203.07 o 5 3 1 5967.62 5794.56 130.60 o 6 3 1 2190.94 2077.59 55.34 o 7 3 1 235.67 301.98 19.89 o 8 3 1 502.70 505.68 27.44 o 9 3 1 148.97 180.83 21.30 o -9 4 1 231.05 215.83 24.34 o -8 4 1 594.76 576.70 42.00 o -7 4 1 164.95 168.77 15.07 o -6 4 1 54.68 53.75 10.79 o -5 4 1 61.90 71.87 9.82 o -4 4 1 264.55 271.94 8.54 o -3 4 1 3585.16 3814.27 54.59 o -2 4 1 2605.22 2594.36 37.88 o -1 4 1 4839.85 5072.73 69.99 o 0 4 1 348.80 315.64 7.12 o 1 4 1 33.56 57.13 8.32 o 2 4 1 205.12 239.57 11.43 o 3 4 1 11.05 0.49 5.01 o 4 4 1 1124.82 1236.63 39.07 o 5 4 1 632.63 603.66 24.45 o 6 4 1 219.73 186.95 15.69 o 7 4 1 56.82 80.46 14.72 o 8 4 1 10.09 10.44 15.34 o 9 4 1 42.27 77.37 19.70 o -8 5 1 76.03 64.17 18.90 o -7 5 1 261.37 220.71 17.66 o -6 5 1 969.96 969.22 27.03 o -5 5 1 544.21 544.80 18.51 o -4 5 1 1761.60 1554.45 64.75 o -3 5 1 1731.46 1825.72 28.63 o -2 5 1 769.21 723.24 13.81 o -1 5 1 191.43 238.24 6.65 o 0 5 1 531.20 534.83 10.84 o 1 5 1 429.55 417.17 9.24 o 2 5 1 111.08 100.71 7.70 o 3 5 1 99.68 69.55 7.82 o 4 5 1 662.67 662.72 20.51 o 5 5 1 341.01 304.08 18.25 o 6 5 1 259.20 211.18 17.06 o 7 5 1 610.21 539.57 27.79 o 8 5 1 136.54 109.87 19.16 o -8 6 1 55.54 58.17 33.78 o -7 6 1 30.20 24.03 14.96 o -6 6 1 9.97 0.22 9.62 o -5 6 1 723.67 640.93 18.43 o -4 6 1 602.69 606.03 17.14 o -3 6 1 299.35 276.03 11.52 o -2 6 1 43.20 53.27 4.89 o -1 6 1 23.39 19.53 3.30 o 0 6 1 7278.48 7288.09 92.66 o 1 6 1 9670.67 8922.17 243.66 o 2 6 1 8816.62 8730.94 155.67 o 3 6 1 2500.95 2638.65 90.30 o 4 6 1 533.99 542.88 25.34 o 5 6 1 85.44 66.02 15.12 o 6 6 1 403.06 430.25 28.10 o 7 6 1 621.85 598.88 30.63 o 8 6 1 315.00 284.17 25.54 o -8 7 1 108.25 75.87 19.97 o -7 7 1 435.77 436.67 27.75 o -6 7 1 1775.67 1717.44 42.08 o -5 7 1 2810.25 2761.66 58.72 o -4 7 1 4431.50 4242.74 82.57 o -3 7 1 5.06 8.79 7.62 o -2 7 1 374.24 386.44 13.01 o -1 7 1 1477.18 1471.25 25.07 o 0 7 1 909.44 777.46 16.85 o 1 7 1 622.23 558.60 46.82 o 2 7 1 36.01 30.65 7.70 o 3 7 1 82.16 102.56 10.24 o 4 7 1 1741.96 1741.99 40.73 o 5 7 1 26.78 31.12 13.43 o 6 7 1 0.31 7.82 17.81 o 7 7 1 349.98 304.76 23.96 o -7 8 1 0.64 28.66 16.26 o -6 8 1 39.16 40.94 11.12 o -5 8 1 345.02 313.95 14.77 o -4 8 1 59.42 63.95 9.23 o -3 8 1 367.42 329.31 27.63 o -2 8 1 4.98 3.20 6.05 o -1 8 1 298.18 296.31 11.70 o 0 8 1 1553.27 1446.68 25.47 o 1 8 1 5581.53 5381.27 100.62 o 2 8 1 4100.38 4087.04 79.56 o 3 8 1 2013.80 2051.03 39.79 o 4 8 1 42.37 22.18 10.31 o 5 8 1 17.27 17.12 16.70 o 6 8 1 130.54 132.46 18.61 o 7 8 1 208.21 256.73 23.79 o -6 9 1 283.14 322.43 20.66 o -5 9 1 374.59 391.81 17.25 o -4 9 1 699.63 658.40 21.05 o -3 9 1 56.26 55.14 9.62 o -2 9 1 6.91 3.40 6.15 o -1 9 1 7.60 8.61 7.96 o 0 9 1 40.61 37.22 12.39 o 1 9 1 22.13 17.89 9.62 o 2 9 1 15.32 21.11 8.19 o 3 9 1 1053.00 982.86 25.23 o 4 9 1 65.41 91.22 12.69 o 5 9 1 1.30 0.98 9.86 o 6 9 1 1.05 -14.92 12.64 o -5 10 1 11.77 8.14 10.60 o -4 10 1 331.71 366.92 16.74 o -3 10 1 287.86 286.46 14.96 o -2 10 1 375.58 320.07 19.56 o -1 10 1 57.19 35.30 13.60 o 0 10 1 84.04 64.05 14.65 o 1 10 1 40.17 42.17 14.19 o 2 10 1 81.36 87.80 12.80 o 3 10 1 64.90 46.94 9.81 o 4 10 1 10.37 34.40 10.99 o 5 10 1 28.64 35.63 12.08 o -4 11 1 61.27 42.29 11.66 o -3 11 1 33.76 32.94 16.60 o -2 11 1 302.78 307.59 23.07 o -1 11 1 438.48 480.26 27.29 o 0 11 1 723.67 741.67 33.27 o 1 11 1 16.93 21.30 16.19 o 2 11 1 79.66 72.55 19.07 o 3 11 1 301.43 265.38 19.18 o 4 11 1 273.71 308.10 20.36 o -2 12 1 255.96 231.58 25.97 o -1 12 1 13.60 21.87 18.31 o 0 12 1 10.49 31.26 17.44 o 1 12 1 117.30 130.18 21.62 o 2 12 1 184.45 193.39 23.39 o -8 0 2 53.64 30.46 8.56 o -7 0 2 421.55 363.61 18.81 o -6 0 2 1036.85 950.71 29.05 o -5 0 2 13.33 13.36 6.36 o -4 0 2 565.93 591.14 18.60 o -3 0 2 10.21 38.69 8.79 o -2 0 2 76.70 69.57 5.21 o -1 0 2 478.00 650.53 17.34 o 0 0 2 957.87 980.83 22.58 o 1 0 2 15727.62 14767.71 445.33 o 2 0 2 42877.30 36042.27 1079.42 o 3 0 2 22688.02 21227.70 640.14 o 4 0 2 18125.13 18174.42 550.32 o 5 0 2 3353.23 3352.91 111.41 o 6 0 2 106.83 156.86 17.44 o 7 0 2 162.75 141.17 19.40 o 8 0 2 928.94 1101.65 59.14 o 9 0 2 475.70 526.28 45.30 o -9 1 2 176.99 163.86 17.63 o -8 1 2 46.46 60.28 13.13 o -7 1 2 122.51 131.70 7.85 o -6 1 2 2948.16 2926.06 44.60 o -5 1 2 6781.35 7394.32 103.51 o -4 1 2 23273.78 23534.52 318.96 o -3 1 2 24828.29 23902.20 361.65 o -2 1 2 21233.90 20552.58 276.56 o -1 1 2 2748.30 3115.54 39.50 o 0 1 2 1660.75 1813.44 40.73 o 1 1 2 6951.88 7435.82 129.81 o 2 1 2 2735.06 3087.83 56.40 o 3 1 2 3914.72 4235.57 77.04 o 4 1 2 1036.72 1185.61 26.45 o 5 1 2 1.03 2.65 11.52 o 6 1 2 108.77 94.25 9.89 o 7 1 2 104.48 89.38 18.07 o 8 1 2 338.05 303.09 25.45 o 9 1 2 462.30 427.44 40.22 o -9 2 2 55.67 85.86 16.32 o -8 2 2 282.38 254.22 18.78 o -7 2 2 61.32 53.12 8.92 o -6 2 2 39.76 28.64 5.13 o -5 2 2 64.50 135.48 5.98 o -4 2 2 6.64 19.28 3.27 o -3 2 2 332.47 289.39 6.77 o -2 2 2 69.17 79.07 3.94 o -1 2 2 22065.47 21059.87 365.65 o 0 2 2 343.02 391.11 8.47 o 1 2 2 9357.20 9623.76 144.78 o 2 2 2 6663.37 6960.68 122.50 o 3 2 2 15758.54 15618.21 271.22 o 4 2 2 2332.46 2279.50 44.88 o 5 2 2 1212.13 1197.04 30.36 o 6 2 2 71.25 77.05 12.44 o 7 2 2 340.04 287.87 31.09 o 8 2 2 204.39 191.89 25.27 o 9 2 2 63.73 105.45 19.40 o -9 3 2 10.33 21.19 23.26 o -8 3 2 542.55 539.96 26.32 o -7 3 2 329.19 314.60 36.90 o -6 3 2 543.86 639.56 42.87 o -5 3 2 150.27 144.96 6.11 o -4 3 2 439.76 468.91 9.19 o -3 3 2 1468.38 1594.53 22.29 o -2 3 2 1434.99 1602.42 28.35 o -1 3 2 6254.42 6731.10 92.08 o 0 3 2 4083.60 4230.74 65.29 o 1 3 2 2070.09 2174.24 35.31 o 2 3 2 2011.89 2178.07 35.69 o 3 3 2 224.81 241.40 14.67 o 4 3 2 2657.52 2850.46 54.74 o 5 3 2 2423.75 2274.03 58.36 o 6 3 2 1246.47 1244.25 39.05 o 7 3 2 1717.68 1789.60 145.71 o 8 3 2 178.69 181.29 19.95 o 9 3 2 63.39 63.68 19.16 o -9 4 2 71.12 78.09 18.01 o -8 4 2 822.56 701.67 39.25 o -7 4 2 1043.99 1045.60 36.68 o -6 4 2 1620.10 1611.66 36.92 o -5 4 2 451.39 414.09 14.94 o -4 4 2 6.92 4.99 3.58 o -3 4 2 2976.35 3198.61 46.47 o -2 4 2 10160.64 10362.67 141.17 o -1 4 2 8382.34 8365.24 114.37 o 0 4 2 13562.44 12641.41 217.94 o 1 4 2 2550.68 2591.73 37.93 o 2 4 2 4.16 0.90 4.99 o 3 4 2 120.88 105.96 12.43 o 4 4 2 851.04 884.90 29.23 o 5 4 2 9.49 8.19 10.03 o 6 4 2 632.47 581.28 31.57 o 7 4 2 273.35 262.28 35.26 o 8 4 2 437.52 546.27 30.01 o -8 5 2 343.74 405.75 29.20 o -7 5 2 576.23 609.09 27.67 o -6 5 2 0.07 6.04 8.50 o -5 5 2 344.10 354.22 13.20 o -4 5 2 1947.30 1735.71 32.86 o -3 5 2 1074.45 1072.23 18.87 o -2 5 2 274.20 314.61 10.04 o -1 5 2 6439.57 6985.86 96.76 o 0 5 2 4275.49 4164.69 66.05 o 1 5 2 9062.21 9203.70 126.41 o 2 5 2 2322.05 2419.90 48.32 o 3 5 2 86.92 72.63 8.46 o 4 5 2 549.48 499.24 21.50 o 5 5 2 3034.75 2967.75 74.79 o 6 5 2 2169.65 2232.84 61.28 o 7 5 2 1713.33 1655.35 51.45 o 8 5 2 232.34 266.86 23.53 o -8 6 2 117.08 56.76 17.11 o -7 6 2 328.92 342.42 22.38 o -6 6 2 816.04 748.95 30.22 o -5 6 2 555.33 558.95 17.00 o -4 6 2 254.88 275.53 11.48 o -3 6 2 532.79 550.74 15.17 o -2 6 2 2200.63 2101.28 35.06 o -1 6 2 1366.79 1371.56 22.44 o 0 6 2 3980.48 3941.58 57.08 o 1 6 2 287.03 262.15 10.17 o 2 6 2 276.15 274.02 12.57 o 3 6 2 49.46 39.54 8.79 o 4 6 2 274.26 272.97 17.36 o 5 6 2 10.75 14.37 11.92 o 6 6 2 312.91 384.46 28.53 o 7 6 2 165.28 172.95 20.62 o 8 6 2 179.32 244.40 24.46 o -8 7 2 3.65 -7.46 23.84 o -7 7 2 92.08 94.94 17.35 o -6 7 2 75.55 79.43 13.03 o -5 7 2 9.37 11.44 8.19 o -4 7 2 36.41 38.55 8.05 o -3 7 2 2.58 6.64 6.56 o -2 7 2 84.79 74.93 10.27 o -1 7 2 3.75 3.10 4.39 o 0 7 2 358.47 365.17 10.57 o 1 7 2 126.07 112.49 8.06 o 2 7 2 1.83 -2.24 7.57 o 3 7 2 0.67 -2.66 8.32 o 4 7 2 82.26 86.45 12.11 o 5 7 2 11.79 10.94 19.59 o 6 7 2 71.25 79.71 16.06 o 7 7 2 10.27 22.42 40.40 o -7 8 2 194.53 171.23 22.19 o -6 8 2 438.30 480.44 27.86 o -5 8 2 188.33 192.49 12.35 o -4 8 2 0.88 4.64 8.02 o -3 8 2 195.72 205.33 10.92 o -2 8 2 416.51 398.59 14.25 o -1 8 2 924.99 920.74 23.70 o 0 8 2 212.16 201.26 13.18 o 1 8 2 6.86 19.56 11.25 o 2 8 2 739.03 678.74 22.39 o 3 8 2 264.51 262.10 24.92 o 4 8 2 655.47 669.62 24.70 o 5 8 2 202.83 237.06 20.77 o 6 8 2 38.80 46.94 17.24 o 7 8 2 54.35 54.01 19.26 o -6 9 2 30.21 23.46 13.27 o -5 9 2 414.36 404.81 36.43 o -4 9 2 315.82 289.34 14.31 o -3 9 2 547.72 523.51 18.13 o -2 9 2 1.10 3.89 5.56 o -1 9 2 191.32 187.30 12.50 o 0 9 2 1169.07 1108.01 36.06 o 1 9 2 1139.92 1091.30 36.50 o 2 9 2 246.25 247.77 12.63 o 3 9 2 10.39 5.56 10.27 o 4 9 2 77.58 94.56 13.77 o 5 9 2 581.17 677.60 33.15 o 6 9 2 597.19 640.13 33.99 o -5 10 2 13.89 10.41 12.68 o -4 10 2 97.81 101.34 13.15 o 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